From aa3bf95e623ea302ac3b41b560b747151307c528 Mon Sep 17 00:00:00 2001 From: Chen Chengbing <1747193328@qq.com> Date: Sat, 10 Oct 2026 13:53:37 +0800 Subject: [PATCH 1/7] fix(ao): interpolate radial values and derivatives consistently --- .../source_basis/module_ao/orb_atomic_lm.cpp | 33 +- .../module_ao/test/CMakeLists.txt | 1 + .../module_ao/test/test_orb_atomic_lm.cpp | 69 + tests/PP_ORB/Fe_gga_8au_200.0Ry_4s2p2d1f.orb | 1841 +++++++++++++++++ .../fixtures/lcao_radial_force/INPUT | 38 + .../integrate/fixtures/lcao_radial_force/KPT | 4 + .../fixtures/lcao_radial_force/README.md | 185 ++ .../integrate/fixtures/lcao_radial_force/STRU | 21 + tests/integrate/test_lcao_radial_force.py | 123 ++ 9 files changed, 2300 insertions(+), 15 deletions(-) create mode 100644 source/source_basis/module_ao/test/test_orb_atomic_lm.cpp create mode 100644 tests/PP_ORB/Fe_gga_8au_200.0Ry_4s2p2d1f.orb create mode 100644 tests/integrate/fixtures/lcao_radial_force/INPUT create mode 100644 tests/integrate/fixtures/lcao_radial_force/KPT create mode 100644 tests/integrate/fixtures/lcao_radial_force/README.md create mode 100644 tests/integrate/fixtures/lcao_radial_force/STRU create mode 100644 tests/integrate/test_lcao_radial_force.py diff --git a/source/source_basis/module_ao/orb_atomic_lm.cpp b/source/source_basis/module_ao/orb_atomic_lm.cpp index 9d5e40a8612..f08290d125b 100644 --- a/source/source_basis/module_ao/orb_atomic_lm.cpp +++ b/source/source_basis/module_ao/orb_atomic_lm.cpp @@ -232,19 +232,6 @@ void Numerical_Orbital_Lm::extra_uniform(const double &dr_uniform_in, const bool this->psi_uniform.resize(nr_uniform,0); - // do interpolation here to make grid more dense - -#ifdef _OPENMP - #pragma omp parallel for schedule(static) -#endif - for (int ir = 0; ir < this->nr_uniform; ir++) - { - const double psi_uniform_tmp = - ModuleBase::Mathzone_Add1::Uni_RadialF(ModuleBase::GlobalFunc::VECTOR_TO_PTR(this->psi), this->nr, this->rab[0], ir * dr_uniform); - this->psi_uniform[ir] = psi_uniform_tmp; -// this->psi_uniform[ir] = ModuleBase::Mathzone::Polynomial_Interpolation(this->psi, this->nr, this->rab[0], ir * dr_uniform); - } - //---------------------------------------------- // calculate the dpsi_uniform //---------------------------------------------- @@ -302,8 +289,24 @@ void Numerical_Orbital_Lm::extra_uniform(const double &dr_uniform_in, const bool // ModuleBase::Mathzone_Add1::SplineD2 (rad, psi_uniform, nr_uniform, 0.0, 0.0, ddpsi_uniform); double* tmp = new double[nr_uniform]; - ModuleBase::Mathzone_Add1::Cubic_Spline_Interpolation(ModuleBase::GlobalFunc::VECTOR_TO_PTR(r_radial), ModuleBase::GlobalFunc::VECTOR_TO_PTR(psi), y2, - nr, rad, nr_uniform, tmp, ModuleBase::GlobalFunc::VECTOR_TO_PTR(dpsi_uniform)); + const double* radial_data = r_radial.data(); + const double* psi_data = psi.data(); + double* psi_uniform_data = psi_uniform.data(); + double* dpsi_uniform_data = dpsi_uniform.data(); + ModuleBase::Mathzone_Add1::Cubic_Spline_Interpolation(radial_data, psi_data, y2, + nr, rad, nr_uniform, psi_uniform_data, dpsi_uniform_data); + + // Gint's Hermite interpolation requires values and slopes of the same + // radial function. Mixing Uni_RadialF values with cubic-spline slopes + // breaks that consistency. Preserve zero padding beyond the support: + // the spline helper otherwise extrapolates its final interval. + for (int ir = 0; ir < nr_uniform; ++ir) + { + if (rad[ir] >= rcut) + { + psi_uniform[ir] = 0.0; + } + } // calculate zty // liaochen add 2010-08 diff --git a/source/source_basis/module_ao/test/CMakeLists.txt b/source/source_basis/module_ao/test/CMakeLists.txt index 3dfffc98c5f..0830c465e62 100644 --- a/source/source_basis/module_ao/test/CMakeLists.txt +++ b/source/source_basis/module_ao/test/CMakeLists.txt @@ -63,6 +63,7 @@ AddTest( AddTest( TARGET MODULE_AO_ORB_atomic_lm_test SOURCES orb_atomic_lm_test.cpp + test_orb_atomic_lm.cpp ../orb_atomic_lm.cpp LIBS parameter device base ) diff --git a/source/source_basis/module_ao/test/test_orb_atomic_lm.cpp b/source/source_basis/module_ao/test/test_orb_atomic_lm.cpp new file mode 100644 index 00000000000..44c4a379afd --- /dev/null +++ b/source/source_basis/module_ao/test/test_orb_atomic_lm.cpp @@ -0,0 +1,69 @@ +#include "gtest/gtest.h" +#include "source_basis/module_ao/orb_atomic_lm.h" + +#include +#include +#include +#include + +TEST(NumericalOrbitalLmUniformGrid, DerivativeMatchesInterpolatedValues) +{ + const int nr = 101; + const double dr = 0.02; + const double fine_dr = 0.001; + const double cutoff = 2.0; + std::vector radial(nr); + std::vector rab(nr, dr); + std::vector values(nr); + for (int ir = 0; ir < nr; ++ir) + { + const double r = ir * dr; + const double remaining = cutoff - r; + const double envelope = std::exp(-r); + radial[ir] = r; + values[ir] = r * r * remaining * remaining * envelope; + } + const double* radial_data = radial.data(); + const double* rab_data = rab.data(); + const double* values_data = values.data(); + double max_error_all = 0.0; + // Cover every explicit spline boundary-condition branch and the default. + for (int angular_momentum = 0; angular_momentum <= 5; ++angular_momentum) + { + SCOPED_TRACE(angular_momentum); + Numerical_Orbital_Lm orbital; + orbital.set_orbital_info("X", 0, angular_momentum, 0, nr, rab_data, radial_data, + Numerical_Orbital_Lm::Psi_Type::Psi, values_data, + 65, 0.1, fine_dr, false, true, false); + const double* f = orbital.getPsiuniform(); + const double* df = orbital.getDpsiuniform(); + double max_error = 0.0; + // All five samples lie inside one original spline interval. This + // fourth-order centered difference differentiates a cubic exactly. + for (int ir = 10; ir < 1990; ir += 20) + { + const double fd = (f[ir - 2] - 8.0 * f[ir - 1] + + 8.0 * f[ir + 1] - f[ir + 2]) / (12.0 * fine_dr); + const double error = std::abs(fd - df[ir]); + const bool finite_error = std::isfinite(error); + ASSERT_TRUE(finite_error); + max_error = std::max(max_error, error); + } + EXPECT_LT(max_error, 5e-10); + max_error_all = std::max(max_error_all, max_error); + int padding_points = 0; + const int nr_uniform = orbital.getNruniform(); + for (int ir = 0; ir < nr_uniform; ++ir) + { + const double r = ir * fine_dr; + if (r >= cutoff) + { + EXPECT_DOUBLE_EQ(f[ir], 0.0); + ++padding_points; + } + } + EXPECT_GT(padding_points, 0); + } + const std::string error_text = ::testing::PrintToString(max_error_all); + RecordProperty("max_derivative_error", error_text); +} diff --git a/tests/PP_ORB/Fe_gga_8au_200.0Ry_4s2p2d1f.orb b/tests/PP_ORB/Fe_gga_8au_200.0Ry_4s2p2d1f.orb new file mode 100644 index 00000000000..0f0a81e6798 --- /dev/null +++ b/tests/PP_ORB/Fe_gga_8au_200.0Ry_4s2p2d1f.orb @@ -0,0 +1,1841 @@ +--------------------------------------------------------------------------- +Element Fe +Energy Cutoff(Ry) 200.0 +Radius Cutoff(a.u.) 8 +Lmax 3 +Number of Sorbital--> 4 +Number of Porbital--> 2 +Number of Dorbital--> 2 +Number of Forbital--> 1 +--------------------------------------------------------------------------- +SUMMARY END + +Mesh 801 +dr 0.01 + Type L N + 0 0 0 + 2.15698029156033e+00 2.15699888148757e+00 2.15705407072845e+00 2.15714411982527e+00 + 2.15726613689311e+00 2.15741608841839e+00 2.15758881434046e+00 2.15777804737927e+00 + 2.15797643656137e+00 2.15817557488487e+00 2.15836603105267e+00 2.15853738519051e+00 + 2.15867826845440e+00 2.15877640641823e+00 2.15881866611929e+00 2.15879110662515e+00 + 2.15867903297096e+00 2.15846705330161e+00 2.15813913903802e+00 2.15767868787190e+00 + 2.15706858937806e+00 2.15629129301819e+00 2.15532887829533e+00 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/dev/null +++ b/tests/integrate/fixtures/lcao_radial_force/INPUT @@ -0,0 +1,38 @@ +INPUT_PARAMETERS +suffix test +calculation scf +ecutwfc 100 +scf_thr_type 2 +scf_thr 1e-10 +scf_ene_thr 1e-9 +scf_nmax 240 +smearing_method gaussian +smearing_sigma 0.01 +mixing_type broyden +mixing_beta 0.2 +mixing_ndim 12 +scf_os_stop 0 +scf_os_thr -0.01 +scf_os_ndim 20 +basis_type lcao +kpar 1 +symmetry -1 +noncolin 1 +nspin 4 +lspinorb 1 +onsite_radius 3.0 +sc_mag_switch 0 +sc_thr 1e-10 +nsc 100 +nsc_min 2 +alpha_trial 0.01 +sccut 3.0 +sc_scf_thr 10 +sc_os_ndim 5 +cal_stress 1 +cal_force 1 +gga_grad 2 +gamma_only 0 +out_mul 0 +sc_drop_thr 0 +test_force 1 diff --git a/tests/integrate/fixtures/lcao_radial_force/KPT b/tests/integrate/fixtures/lcao_radial_force/KPT new file mode 100644 index 00000000000..35597cecff1 --- /dev/null +++ b/tests/integrate/fixtures/lcao_radial_force/KPT @@ -0,0 +1,4 @@ +K_POINTS +0 +Monkhorst-Pack +2 2 2 0 0 0 diff --git a/tests/integrate/fixtures/lcao_radial_force/README.md b/tests/integrate/fixtures/lcao_radial_force/README.md new file mode 100644 index 00000000000..4a7124ddbc8 --- /dev/null +++ b/tests/integrate/fixtures/lcao_radial_force/README.md @@ -0,0 +1,185 @@ +# LCAO radial interpolation and force consistency + +This diagnostic compares the Fe2-x analytical force with a central difference +of fully converged SCF energies. It uses a distorted periodic Fe2 cell, SOC +(`nspin 4`), **DeltaSpin off** (`sc_mag_switch 0`), no Hubbard U, a 2x2x2 +k mesh, and either 100 or 200 Ry. The complete INPUT, STRU and KPT are here. +Initial moments are (0,0,2.2) Bohr magnetons; they are not constrained targets. + +Run from the repository root, with an MPI + LCAO + Libxc executable: + +```sh +python3 tests/integrate/test_lcao_radial_force.py \ + --abacus /absolute/path/to/abacus --work-dir /absolute/path/to/results \ + --device gpu --launcher 'mpirun -np 1' --cutoff 100 +``` + +Repeat with `--cutoff 200`. The CPU option `--device cpu` selects +`scalapack_gvx`; GPU selects `cusolver`. The runner enforces one OpenMP and +one OpenBLAS thread and creates three independent cold-start calculations +(base, Fe2-x minus 0.0005 Angstrom, Fe2-x plus 0.0005 Angstrom). It preserves +every input/log and writes energies, raw printed forces, net forces, +convergence data and the comparison to `result.json`. It exits nonzero on +execution, parsing, convergence or force-comparison failure. + +The convergence gates are the SCF-converged marker, finite observables, +DRHO < 1e-10, and absolute final `DeltaE_womix` < 1e-9 eV. The comparison is + +$$ +F_{\mathrm{FD}}=-\frac{E(R_{2x}+h)-E(R_{2x}-h)}{2h},\qquad h=0.0005\ \mathrm{Angstrom}. +$$ + +`E` is `FINAL_ETOT_IS`, including the smearing contribution, not the +extrapolated zero-temperature energy. The coordinate displacement accounts +for the STRU lattice constant and ABACUS's `BOHR_TO_A = 0.5291770`. +With symmetry disabled, ABACUS removes the mean force before printing; +the matching unshifted analytical force is reconstructed as + +$$ +F_{2x}=F_{2x}^{\mathrm{printed}}+F_x^{\mathrm{net}}/2. +$$ + +The acceptance threshold is `abs(F_FD - F_2x) < 1e-4 eV/Angstrom`. +This diagnostic is deliberately manual, not registered in the default +integration suite: it needs three tightly converged SOC SCFs per cutoff. +The small synthetic regression is part of the existing CTest target +`MODULE_AO_ORB_atomic_lm_test` and needs no pseudopotential or orbital asset. + +## Why values and derivatives must come from one spline + +`Numerical_Orbital_Lm::extra_uniform` previously populated `psi_uniform` +with `Uni_RadialF`, but populated `dpsi_uniform` with the derivative of a +different cubic spline. The spline routine already computed the matching +values, which were discarded in a temporary buffer. This fix stores those +values directly and retains zero value padding at and beyond the cutoff. +It preserves the existing spline boundary conditions and derivative table. + +To derive the consistency condition, let the original radial knots be +$x_j,x_{j+1}$, interval width $H=x_{j+1}-x_j$, samples $f_j,f_{j+1}$ and +spline second derivatives $M_j,M_{j+1}$. Define +$a=(x_{j+1}-r)/H$ and $b=(r-x_j)/H$. The existing spline evaluator returns + +$$ +S(r)=a f_j+b f_{j+1}+\frac{H^2}{6} +\left[(a^3-a)M_j+(b^3-b)M_{j+1}\right]. +$$ + +Since $a'=-1/H$ and $b'=1/H$, differentiating term by term gives + +$$ +S'(r)=\frac{f_{j+1}-f_j}{H} +-\frac H6(3a^2-1)M_j+\frac H6(3b^2-1)M_{j+1}, +$$ + +exactly the derivative returned by the same evaluator. Thus storing both +outputs establishes `psi_uniform[i] = S(r_i)` and +`dpsi_uniform[i] = S'(r_i)` inside the support. + +The orbital-value path in `GintAtom::set_phi` uses cubic Hermite +interpolation on a fine interval of width $h$, with $t=(r-r_i)/h$: + +$$ +\mathcal H(t)=h_{00}(t)y_i+h h_{10}(t)d_i ++h_{01}(t)y_{i+1}+h h_{11}(t)d_{i+1}, +$$ + +$$ +h_{00}=2t^3-3t^2+1,\quad h_{10}=t^3-2t^2+t,\quad +h_{01}=-2t^3+3t^2,\quad h_{11}=t^3-t^2. +$$ + +If this fine interval lies in one original spline interval, both $S$ and +$\mathcal H_{\mathrm{new}}$ are cubic polynomials with the same value and +first derivative at each endpoint. Their difference therefore has two +double roots. A polynomial of degree at most three cannot have those four +roots unless it is identically zero. Hence +$\mathcal H_{\mathrm{new}}=S$ and $\mathcal H'_{\mathrm{new}}=S'$ there. + +For the old values $P(r_i)$, put $\epsilon_i=P(r_i)-S(r_i)$ while retaining +$d_i=S'(r_i)$. Linearity of Hermite interpolation gives + +$$ +\mathcal H_{\mathrm{old}}-S=h_{00}\epsilon_i+h_{01}\epsilon_{i+1}. +$$ + +Using $dt/dr=1/h$, $h'_{00}=-6t(1-t)$ and +$h'_{01}=6t(1-t)$ then gives the extra derivative term + +$$ +\frac{d\mathcal H_{\mathrm{old}}}{dr}-S' +=\frac{6t(1-t)}h(\epsilon_{i+1}-\epsilon_i). +$$ + +Its maximum magnitude is $3|\epsilon_{i+1}-\epsilon_i|/(2h)$, attained +at $t=1/2$. This term vanishes for the corrected tables. There is no claim +that it diverges as $h$ decreases: the endpoint error difference also +changes with $h$. + +The GPU counterparts in `kernel/phi_operator_kernel.cuh` use the same +Hermite value and four-point value/slope formulas. + +The force path `GintAtom::set_phi_dphi` separately uses four-point polynomial +interpolation of the values and slopes. When all four samples lie in one +original spline interval, cubic interpolation reproduces both the cubic +$S$ and its quadratic derivative $S'$ exactly. The old pair of tables +cannot generally satisfy that same value/derivative contract. +For an orbital $\phi(\mathbf r-\mathbf R)=S(\rho)Y_{lm}(\hat\rho)$, +$\partial\phi/\partial\mathbf R=-\nabla\phi$ contains $S'$. +For example, a fixed-potential grid term $e=wV\phi^2$ differentiates to +$\partial e/\partial R=2wV\phi\,\partial\phi/\partial R$; +using the derivative of another radial representation violates this chain +rule. This example explains the mechanism, not a derivation of every DFT +force term. The full-SCF difference is the separate physical check. + +The proof is local to a single original spline interval, away from the +support boundary. It does not prove exact equality across spline knots, +zero numerical force error, cutoff convergence, or correctness of every +force/stress term. The existing derivative padding is unchanged; only +orbital **values** are explicitly zeroed outside the support. + +## Regression and assets + +`NumericalOrbitalLmUniformGrid.DerivativeMatchesInterpolatedValues` samples +$r^2(2-r)^2e^{-r}$ on a 0.02-Bohr mesh and resamples on a 0.001-Bohr mesh. +A five-point centered derivative, exact for a cubic within one spline +interval, independently checks the returned value table against the slope +table to 5e-10. All explicit angular-momentum boundary-condition branches +and the default branch are covered (`l = 0..5`), along with non-vacuous +zero-padding checks. Restoring the old value interpolation must fail. + +The numerical diagnostic uses these exact repository assets: + +| Asset | SHA256 | +| --- | --- | +| `tests/PP_ORB/Fe.upf` | `b9b7671a2c667a6f87a7228d30fcc205e339b69f5568fe3f3dba567fdce59a19` | +| `tests/PP_ORB/Fe_gga_8au_200.0Ry_4s2p2d1f.orb` | `8ff6a789b1c7636a1d8ce857edb2477aa094aa36c25cdad11fce646b852c484e` | + +The pseudopotential is fully relativistic ONCVPSP, PBE, 16 valence electrons, +with nonlinear core correction. The orbital support is 8 Bohr; +`200.0Ry` in its filename describes basis generation, not the INPUT cutoff. +The same basis is used at both cutoffs. This case covers one atomic-force +component with DeltaSpin off; it is not a magnetic-force, stress, PW, +performance, or basis/cutoff convergence test. + +## Reference comparison + +A matched GPU comparison against upstream develop `97697c26` (v3.11.0-beta10), +with no DeltaSpin force-factor patch in either executable, gave the following. +Both binaries ran on the same V100 allocation, one MPI rank and one OpenMP +thread. All 12 cold-start SCFs met the gates above. Forces are in eV/Angstrom. + +| Cutoff (Ry) | Version | Unshifted Fe2-x | Energy derivative | FD minus analytical | +| --- | --- | ---: | ---: | ---: | +| 100 | upstream | -0.1554587696 | -0.1696286481 | -1.41698785e-02 | +| 100 | consistent spline | -0.1554956557 | -0.1555013378 | -5.68205832e-06 | +| 200 | upstream | -0.1436114097 | -0.1436140328 | -2.62312237e-06 | +| 200 | consistent spline | -0.1436115722 | -0.1436087696 | +2.80262347e-06 | + +The original 100-Ry result fails the 1e-4 force gate; the corrected result +passes. Both 200-Ry versions pass this component test. This does not establish +cutoff convergence: the force itself still changes between 100 and 200 Ry. +Nor does it restore zero net force. The corrected net x force is approximately +-0.03044932 eV/Angstrom at 100 Ry and -0.00831885 eV/Angstrom at 200 Ry. +Those nonzero sums remain, and their origin is not resolved by this check. +The reported success is consistency of the **unshifted Fe2-x derivative**, +not a claim of translational invariance or acceptance of all force components. diff --git a/tests/integrate/fixtures/lcao_radial_force/STRU b/tests/integrate/fixtures/lcao_radial_force/STRU new file mode 100644 index 00000000000..833e32f6ce6 --- /dev/null +++ b/tests/integrate/fixtures/lcao_radial_force/STRU @@ -0,0 +1,21 @@ +ATOMIC_SPECIES +Fe 55.845 Fe.upf + +NUMERICAL_ORBITAL +Fe_gga_8au_200.0Ry_4s2p2d1f.orb + +LATTICE_CONSTANT +1.8897261254578281 + +LATTICE_VECTORS +2.86 0 0 +0 2.86 0 +0 0 2.86 + +ATOMIC_POSITIONS +Cartesian +Fe +0.0 +2 +0.00000000000000 0.00000000000000 0.00000000000000 1 1 1 magmom 0.00000000000000 0.00000000000000 2.20000000000000 sc 0 0 0 +1.45860000000000 1.40140000000000 1.43000000000000 1 1 1 magmom 0.00000000000000 0.00000000000000 2.20000000000000 sc 0 0 0 diff --git a/tests/integrate/test_lcao_radial_force.py b/tests/integrate/test_lcao_radial_force.py new file mode 100644 index 00000000000..679d9c49ea5 --- /dev/null +++ b/tests/integrate/test_lcao_radial_force.py @@ -0,0 +1,123 @@ +#!/usr/bin/env python3 +"""Compare an unconstrained LCAO Fe2 force with a converged energy derivative.""" + +import argparse +import json +import math +import os +from pathlib import Path +import re +import shlex +import shutil +import subprocess +import tempfile + + +NUMBER = r"[-+]?(?:\d+\.?\d*|\.\d+)(?:[Ee][-+]?\d+)?" +STEP_ANGSTROM = 0.0005 +FORCE_TOLERANCE = 1e-4 +# Match ModuleBase::BOHR_TO_A and the fixture's LATTICE_CONSTANT. +COORDINATE_TO_ANGSTROM = 0.5291770 * 1.8897261254578281 + + +def read_result(directory): + log = (directory / "OUT.test/running_scf.log").read_text() + stdout = (directory / "stdout.log").read_text() + headers = next(line.split() for line in stdout.splitlines() + if line.lstrip().startswith("ITER ")) + rows = [line.split() for line in stdout.splitlines() + if re.match(r"\s*[A-Z]+\d+\s", line)] + last = dict(zip(headers, rows[-1])) + drho = float(last["DRHO"]) + delta_energy = float(re.findall(r"DeltaE_womix\s*=\s*(" + NUMBER + ")", log)[-1]) + energy = float(re.findall(r"!FINAL_ETOT_IS\s+(" + NUMBER + ")", log)[-1]) + force_text = log.rsplit("#TOTAL-FORCE (eV/Angstrom)#", 1)[1] + forces = [] + for line in force_text.splitlines(): + fields = line.split() + if len(fields) == 4 and re.fullmatch(r"Fe[12]", fields[0]): + forces.append([float(value) for value in fields[1:]]) + if len(forces) == 2: + break + net = re.findall(r"Net force vector.*?\[([^\]]+)\]", log)[-1] + net_force = [float(value) for value in re.findall(NUMBER, net)] + finite = all(math.isfinite(value) for value in [energy, drho, delta_energy] + + net_force + [value for row in forces for value in row]) + if not (finite and len(net_force) == 3 and len(forces) == 2 and "#SCF IS CONVERGED#" in log + and drho < 1e-10 and abs(delta_energy) < 1e-9): + raise RuntimeError("Unconverged or invalid result in " + str(directory)) + return {"energy_eV": energy, "force_eV_per_A": forces, "drho": drho, + "net_force_eV_per_A": net_force, "delta_energy_eV": delta_energy, + "final_scf_row": last} + + +def displaced_structure(text, displacement): + lines = text.splitlines() + atom = 0 + for index, line in enumerate(lines): + fields = line.split() + if "magmom" not in fields: + continue + # Displace Fe2 only; keep the atom at the cell origin fixed. + direction = 0.0 if atom == 0 else 1.0 + fields[0] = "{:.16f}".format(float(fields[0]) + + direction * displacement / COORDINATE_TO_ANGSTROM) + lines[index] = " ".join(fields) + atom += 1 + if atom != 2: + raise RuntimeError("Expected two Fe atoms in fixture") + return "\n".join(lines) + "\n" + + +def main(): + parser = argparse.ArgumentParser(description=__doc__) + parser.add_argument("--cutoff", type=int, choices=(100, 200), required=True) + parser.add_argument("--abacus", required=True, type=Path) + parser.add_argument("--work-dir", required=True, type=Path) + parser.add_argument("--device", choices=("cpu", "gpu"), default="cpu") + parser.add_argument("--launcher", default="", help="e.g. 'mpirun -np 1'") + args = parser.parse_args() + executable = args.abacus.resolve() + fixture = Path(__file__).resolve().parent / "fixtures/lcao_radial_force" + assets = Path(__file__).resolve().parents[1] / "PP_ORB" + args.work_dir.mkdir(parents=True, exist_ok=True) + root = Path(tempfile.mkdtemp(prefix="lcao-radial-force-", dir=str(args.work_dir.resolve()))) + print("Results: " + str(root), flush=True) + solver = "cusolver" if args.device == "gpu" else "scalapack_gvx" + input_text = (fixture / "INPUT").read_text() + input_text = input_text.replace("ecutwfc 100", "ecutwfc " + str(args.cutoff)) + input_text += "device {}\nks_solver {}\npseudo_dir {}\norbital_dir {}\n".format( + args.device, solver, assets, assets) + environment = dict(os.environ, OMP_NUM_THREADS="1", OPENBLAS_NUM_THREADS="1") + results = {} + for name, displacement in (("base", 0.0), ("minus", -STEP_ANGSTROM), + ("plus", STEP_ANGSTROM)): + directory = root / name + directory.mkdir() + (directory / "INPUT").write_text(input_text) + structure = displaced_structure((fixture / "STRU").read_text(), displacement) + (directory / "STRU").write_text(structure) + shutil.copyfile(str(fixture / "KPT"), str(directory / "KPT")) + with (directory / "stdout.log").open("w") as out, (directory / "stderr.log").open("w") as err: + subprocess.run(shlex.split(args.launcher) + [str(executable)], cwd=str(directory), + env=environment, stdout=out, stderr=err, check=True) + results[name] = read_result(directory) + print(name + ": converged", flush=True) + force = results["base"]["force_eV_per_A"] + # Undo the uniform net-force subtraction in ABACUS printed forces. + analytical = force[1][0] + results["base"]["net_force_eV_per_A"][0] / 2.0 + numerical = -(results["plus"]["energy_eV"] - results["minus"]["energy_eV"]) / (2 * STEP_ANGSTROM) + error = numerical - analytical + summary = {"cases": results, "step_A": STEP_ANGSTROM, + "analytical_eV_per_A": analytical, "finite_difference_eV_per_A": numerical, + "error_eV_per_A": error, "tolerance_eV_per_A": FORCE_TOLERANCE, + "passed": abs(error) < FORCE_TOLERANCE} + summary["cutoff_Ry"] = args.cutoff + summary["sc_mag_switch"] = 0 + (root / "result.json").write_text(json.dumps(summary, indent=2) + "\n") + print(json.dumps(summary, indent=2)) + return 0 if summary["passed"] else 1 + + +if __name__ == "__main__": + raise SystemExit(main()) From 9e146c334c1f3ea1984f607a4f5b06214f8b9605 Mon Sep 17 00:00:00 2001 From: Chen Chengbing <1747193328@qq.com> Date: Sat, 10 Oct 2026 18:34:22 +0800 Subject: [PATCH 2/7] test: remove redundant AO force diagnostic fixtures --- tests/PP_ORB/Fe_gga_8au_200.0Ry_4s2p2d1f.orb | 1841 ----------------- .../fixtures/lcao_radial_force/INPUT | 38 - .../integrate/fixtures/lcao_radial_force/KPT | 4 - .../fixtures/lcao_radial_force/README.md | 185 -- .../integrate/fixtures/lcao_radial_force/STRU | 21 - tests/integrate/test_lcao_radial_force.py | 123 -- 6 files changed, 2212 deletions(-) delete mode 100644 tests/PP_ORB/Fe_gga_8au_200.0Ry_4s2p2d1f.orb delete mode 100644 tests/integrate/fixtures/lcao_radial_force/INPUT delete mode 100644 tests/integrate/fixtures/lcao_radial_force/KPT delete mode 100644 tests/integrate/fixtures/lcao_radial_force/README.md delete mode 100644 tests/integrate/fixtures/lcao_radial_force/STRU delete mode 100644 tests/integrate/test_lcao_radial_force.py diff --git a/tests/PP_ORB/Fe_gga_8au_200.0Ry_4s2p2d1f.orb b/tests/PP_ORB/Fe_gga_8au_200.0Ry_4s2p2d1f.orb deleted file mode 100644 index 0f0a81e6798..00000000000 --- a/tests/PP_ORB/Fe_gga_8au_200.0Ry_4s2p2d1f.orb +++ /dev/null @@ -1,1841 +0,0 @@ ---------------------------------------------------------------------------- -Element Fe -Energy Cutoff(Ry) 200.0 -Radius Cutoff(a.u.) 8 -Lmax 3 -Number of Sorbital--> 4 -Number of Porbital--> 2 -Number of Dorbital--> 2 -Number of Forbital--> 1 ---------------------------------------------------------------------------- -SUMMARY END - -Mesh 801 -dr 0.01 - Type L N - 0 0 0 - 2.15698029156033e+00 2.15699888148757e+00 2.15705407072845e+00 2.15714411982527e+00 - 2.15726613689311e+00 2.15741608841839e+00 2.15758881434046e+00 2.15777804737927e+00 - 2.15797643656137e+00 2.15817557488487e+00 2.15836603105267e+00 2.15853738519051e+00 - 2.15867826845440e+00 2.15877640641823e+00 2.15881866611929e+00 2.15879110662515e+00 - 2.15867903297096e+00 2.15846705330161e+00 2.15813913903802e+00 2.15767868787190e+00 - 2.15706858937806e+00 2.15629129301819e+00 2.15532887829533e+00 2.15416312680391e+00 - 2.15277559590610e+00 2.15114769375239e+00 2.14926075535189e+00 2.14709611938700e+00 - 2.14463520545684e+00 2.14185959142592e+00 2.13875109054734e+00 2.13529182802492e+00 - 2.13146431667558e+00 2.12725153135194e+00 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-scf_ene_thr 1e-9 -scf_nmax 240 -smearing_method gaussian -smearing_sigma 0.01 -mixing_type broyden -mixing_beta 0.2 -mixing_ndim 12 -scf_os_stop 0 -scf_os_thr -0.01 -scf_os_ndim 20 -basis_type lcao -kpar 1 -symmetry -1 -noncolin 1 -nspin 4 -lspinorb 1 -onsite_radius 3.0 -sc_mag_switch 0 -sc_thr 1e-10 -nsc 100 -nsc_min 2 -alpha_trial 0.01 -sccut 3.0 -sc_scf_thr 10 -sc_os_ndim 5 -cal_stress 1 -cal_force 1 -gga_grad 2 -gamma_only 0 -out_mul 0 -sc_drop_thr 0 -test_force 1 diff --git a/tests/integrate/fixtures/lcao_radial_force/KPT b/tests/integrate/fixtures/lcao_radial_force/KPT deleted file mode 100644 index 35597cecff1..00000000000 --- a/tests/integrate/fixtures/lcao_radial_force/KPT +++ /dev/null @@ -1,4 +0,0 @@ -K_POINTS -0 -Monkhorst-Pack -2 2 2 0 0 0 diff --git a/tests/integrate/fixtures/lcao_radial_force/README.md b/tests/integrate/fixtures/lcao_radial_force/README.md deleted file mode 100644 index 4a7124ddbc8..00000000000 --- a/tests/integrate/fixtures/lcao_radial_force/README.md +++ /dev/null @@ -1,185 +0,0 @@ -# LCAO radial interpolation and force consistency - -This diagnostic compares the Fe2-x analytical force with a central difference -of fully converged SCF energies. It uses a distorted periodic Fe2 cell, SOC -(`nspin 4`), **DeltaSpin off** (`sc_mag_switch 0`), no Hubbard U, a 2x2x2 -k mesh, and either 100 or 200 Ry. The complete INPUT, STRU and KPT are here. -Initial moments are (0,0,2.2) Bohr magnetons; they are not constrained targets. - -Run from the repository root, with an MPI + LCAO + Libxc executable: - -```sh -python3 tests/integrate/test_lcao_radial_force.py \ - --abacus /absolute/path/to/abacus --work-dir /absolute/path/to/results \ - --device gpu --launcher 'mpirun -np 1' --cutoff 100 -``` - -Repeat with `--cutoff 200`. The CPU option `--device cpu` selects -`scalapack_gvx`; GPU selects `cusolver`. The runner enforces one OpenMP and -one OpenBLAS thread and creates three independent cold-start calculations -(base, Fe2-x minus 0.0005 Angstrom, Fe2-x plus 0.0005 Angstrom). It preserves -every input/log and writes energies, raw printed forces, net forces, -convergence data and the comparison to `result.json`. It exits nonzero on -execution, parsing, convergence or force-comparison failure. - -The convergence gates are the SCF-converged marker, finite observables, -DRHO < 1e-10, and absolute final `DeltaE_womix` < 1e-9 eV. The comparison is - -$$ -F_{\mathrm{FD}}=-\frac{E(R_{2x}+h)-E(R_{2x}-h)}{2h},\qquad h=0.0005\ \mathrm{Angstrom}. -$$ - -`E` is `FINAL_ETOT_IS`, including the smearing contribution, not the -extrapolated zero-temperature energy. The coordinate displacement accounts -for the STRU lattice constant and ABACUS's `BOHR_TO_A = 0.5291770`. -With symmetry disabled, ABACUS removes the mean force before printing; -the matching unshifted analytical force is reconstructed as - -$$ -F_{2x}=F_{2x}^{\mathrm{printed}}+F_x^{\mathrm{net}}/2. -$$ - -The acceptance threshold is `abs(F_FD - F_2x) < 1e-4 eV/Angstrom`. -This diagnostic is deliberately manual, not registered in the default -integration suite: it needs three tightly converged SOC SCFs per cutoff. -The small synthetic regression is part of the existing CTest target -`MODULE_AO_ORB_atomic_lm_test` and needs no pseudopotential or orbital asset. - -## Why values and derivatives must come from one spline - -`Numerical_Orbital_Lm::extra_uniform` previously populated `psi_uniform` -with `Uni_RadialF`, but populated `dpsi_uniform` with the derivative of a -different cubic spline. The spline routine already computed the matching -values, which were discarded in a temporary buffer. This fix stores those -values directly and retains zero value padding at and beyond the cutoff. -It preserves the existing spline boundary conditions and derivative table. - -To derive the consistency condition, let the original radial knots be -$x_j,x_{j+1}$, interval width $H=x_{j+1}-x_j$, samples $f_j,f_{j+1}$ and -spline second derivatives $M_j,M_{j+1}$. Define -$a=(x_{j+1}-r)/H$ and $b=(r-x_j)/H$. The existing spline evaluator returns - -$$ -S(r)=a f_j+b f_{j+1}+\frac{H^2}{6} -\left[(a^3-a)M_j+(b^3-b)M_{j+1}\right]. -$$ - -Since $a'=-1/H$ and $b'=1/H$, differentiating term by term gives - -$$ -S'(r)=\frac{f_{j+1}-f_j}{H} --\frac H6(3a^2-1)M_j+\frac H6(3b^2-1)M_{j+1}, -$$ - -exactly the derivative returned by the same evaluator. Thus storing both -outputs establishes `psi_uniform[i] = S(r_i)` and -`dpsi_uniform[i] = S'(r_i)` inside the support. - -The orbital-value path in `GintAtom::set_phi` uses cubic Hermite -interpolation on a fine interval of width $h$, with $t=(r-r_i)/h$: - -$$ -\mathcal H(t)=h_{00}(t)y_i+h h_{10}(t)d_i -+h_{01}(t)y_{i+1}+h h_{11}(t)d_{i+1}, -$$ - -$$ -h_{00}=2t^3-3t^2+1,\quad h_{10}=t^3-2t^2+t,\quad -h_{01}=-2t^3+3t^2,\quad h_{11}=t^3-t^2. -$$ - -If this fine interval lies in one original spline interval, both $S$ and -$\mathcal H_{\mathrm{new}}$ are cubic polynomials with the same value and -first derivative at each endpoint. Their difference therefore has two -double roots. A polynomial of degree at most three cannot have those four -roots unless it is identically zero. Hence -$\mathcal H_{\mathrm{new}}=S$ and $\mathcal H'_{\mathrm{new}}=S'$ there. - -For the old values $P(r_i)$, put $\epsilon_i=P(r_i)-S(r_i)$ while retaining -$d_i=S'(r_i)$. Linearity of Hermite interpolation gives - -$$ -\mathcal H_{\mathrm{old}}-S=h_{00}\epsilon_i+h_{01}\epsilon_{i+1}. -$$ - -Using $dt/dr=1/h$, $h'_{00}=-6t(1-t)$ and -$h'_{01}=6t(1-t)$ then gives the extra derivative term - -$$ -\frac{d\mathcal H_{\mathrm{old}}}{dr}-S' -=\frac{6t(1-t)}h(\epsilon_{i+1}-\epsilon_i). -$$ - -Its maximum magnitude is $3|\epsilon_{i+1}-\epsilon_i|/(2h)$, attained -at $t=1/2$. This term vanishes for the corrected tables. There is no claim -that it diverges as $h$ decreases: the endpoint error difference also -changes with $h$. - -The GPU counterparts in `kernel/phi_operator_kernel.cuh` use the same -Hermite value and four-point value/slope formulas. - -The force path `GintAtom::set_phi_dphi` separately uses four-point polynomial -interpolation of the values and slopes. When all four samples lie in one -original spline interval, cubic interpolation reproduces both the cubic -$S$ and its quadratic derivative $S'$ exactly. The old pair of tables -cannot generally satisfy that same value/derivative contract. -For an orbital $\phi(\mathbf r-\mathbf R)=S(\rho)Y_{lm}(\hat\rho)$, -$\partial\phi/\partial\mathbf R=-\nabla\phi$ contains $S'$. -For example, a fixed-potential grid term $e=wV\phi^2$ differentiates to -$\partial e/\partial R=2wV\phi\,\partial\phi/\partial R$; -using the derivative of another radial representation violates this chain -rule. This example explains the mechanism, not a derivation of every DFT -force term. The full-SCF difference is the separate physical check. - -The proof is local to a single original spline interval, away from the -support boundary. It does not prove exact equality across spline knots, -zero numerical force error, cutoff convergence, or correctness of every -force/stress term. The existing derivative padding is unchanged; only -orbital **values** are explicitly zeroed outside the support. - -## Regression and assets - -`NumericalOrbitalLmUniformGrid.DerivativeMatchesInterpolatedValues` samples -$r^2(2-r)^2e^{-r}$ on a 0.02-Bohr mesh and resamples on a 0.001-Bohr mesh. -A five-point centered derivative, exact for a cubic within one spline -interval, independently checks the returned value table against the slope -table to 5e-10. All explicit angular-momentum boundary-condition branches -and the default branch are covered (`l = 0..5`), along with non-vacuous -zero-padding checks. Restoring the old value interpolation must fail. - -The numerical diagnostic uses these exact repository assets: - -| Asset | SHA256 | -| --- | --- | -| `tests/PP_ORB/Fe.upf` | `b9b7671a2c667a6f87a7228d30fcc205e339b69f5568fe3f3dba567fdce59a19` | -| `tests/PP_ORB/Fe_gga_8au_200.0Ry_4s2p2d1f.orb` | `8ff6a789b1c7636a1d8ce857edb2477aa094aa36c25cdad11fce646b852c484e` | - -The pseudopotential is fully relativistic ONCVPSP, PBE, 16 valence electrons, -with nonlinear core correction. The orbital support is 8 Bohr; -`200.0Ry` in its filename describes basis generation, not the INPUT cutoff. -The same basis is used at both cutoffs. This case covers one atomic-force -component with DeltaSpin off; it is not a magnetic-force, stress, PW, -performance, or basis/cutoff convergence test. - -## Reference comparison - -A matched GPU comparison against upstream develop `97697c26` (v3.11.0-beta10), -with no DeltaSpin force-factor patch in either executable, gave the following. -Both binaries ran on the same V100 allocation, one MPI rank and one OpenMP -thread. All 12 cold-start SCFs met the gates above. Forces are in eV/Angstrom. - -| Cutoff (Ry) | Version | Unshifted Fe2-x | Energy derivative | FD minus analytical | -| --- | --- | ---: | ---: | ---: | -| 100 | upstream | -0.1554587696 | -0.1696286481 | -1.41698785e-02 | -| 100 | consistent spline | -0.1554956557 | -0.1555013378 | -5.68205832e-06 | -| 200 | upstream | -0.1436114097 | -0.1436140328 | -2.62312237e-06 | -| 200 | consistent spline | -0.1436115722 | -0.1436087696 | +2.80262347e-06 | - -The original 100-Ry result fails the 1e-4 force gate; the corrected result -passes. Both 200-Ry versions pass this component test. This does not establish -cutoff convergence: the force itself still changes between 100 and 200 Ry. -Nor does it restore zero net force. The corrected net x force is approximately --0.03044932 eV/Angstrom at 100 Ry and -0.00831885 eV/Angstrom at 200 Ry. -Those nonzero sums remain, and their origin is not resolved by this check. -The reported success is consistency of the **unshifted Fe2-x derivative**, -not a claim of translational invariance or acceptance of all force components. diff --git a/tests/integrate/fixtures/lcao_radial_force/STRU b/tests/integrate/fixtures/lcao_radial_force/STRU deleted file mode 100644 index 833e32f6ce6..00000000000 --- a/tests/integrate/fixtures/lcao_radial_force/STRU +++ /dev/null @@ -1,21 +0,0 @@ -ATOMIC_SPECIES -Fe 55.845 Fe.upf - -NUMERICAL_ORBITAL -Fe_gga_8au_200.0Ry_4s2p2d1f.orb - -LATTICE_CONSTANT -1.8897261254578281 - -LATTICE_VECTORS -2.86 0 0 -0 2.86 0 -0 0 2.86 - -ATOMIC_POSITIONS -Cartesian -Fe -0.0 -2 -0.00000000000000 0.00000000000000 0.00000000000000 1 1 1 magmom 0.00000000000000 0.00000000000000 2.20000000000000 sc 0 0 0 -1.45860000000000 1.40140000000000 1.43000000000000 1 1 1 magmom 0.00000000000000 0.00000000000000 2.20000000000000 sc 0 0 0 diff --git a/tests/integrate/test_lcao_radial_force.py b/tests/integrate/test_lcao_radial_force.py deleted file mode 100644 index 679d9c49ea5..00000000000 --- a/tests/integrate/test_lcao_radial_force.py +++ /dev/null @@ -1,123 +0,0 @@ -#!/usr/bin/env python3 -"""Compare an unconstrained LCAO Fe2 force with a converged energy derivative.""" - -import argparse -import json -import math -import os -from pathlib import Path -import re -import shlex -import shutil -import subprocess -import tempfile - - -NUMBER = r"[-+]?(?:\d+\.?\d*|\.\d+)(?:[Ee][-+]?\d+)?" -STEP_ANGSTROM = 0.0005 -FORCE_TOLERANCE = 1e-4 -# Match ModuleBase::BOHR_TO_A and the fixture's LATTICE_CONSTANT. -COORDINATE_TO_ANGSTROM = 0.5291770 * 1.8897261254578281 - - -def read_result(directory): - log = (directory / "OUT.test/running_scf.log").read_text() - stdout = (directory / "stdout.log").read_text() - headers = next(line.split() for line in stdout.splitlines() - if line.lstrip().startswith("ITER ")) - rows = [line.split() for line in stdout.splitlines() - if re.match(r"\s*[A-Z]+\d+\s", line)] - last = dict(zip(headers, rows[-1])) - drho = float(last["DRHO"]) - delta_energy = float(re.findall(r"DeltaE_womix\s*=\s*(" + NUMBER + ")", log)[-1]) - energy = float(re.findall(r"!FINAL_ETOT_IS\s+(" + NUMBER + ")", log)[-1]) - force_text = log.rsplit("#TOTAL-FORCE (eV/Angstrom)#", 1)[1] - forces = [] - for line in force_text.splitlines(): - fields = line.split() - if len(fields) == 4 and re.fullmatch(r"Fe[12]", fields[0]): - forces.append([float(value) for value in fields[1:]]) - if len(forces) == 2: - break - net = re.findall(r"Net force vector.*?\[([^\]]+)\]", log)[-1] - net_force = [float(value) for value in re.findall(NUMBER, net)] - finite = all(math.isfinite(value) for value in [energy, drho, delta_energy] - + net_force + [value for row in forces for value in row]) - if not (finite and len(net_force) == 3 and len(forces) == 2 and "#SCF IS CONVERGED#" in log - and drho < 1e-10 and abs(delta_energy) < 1e-9): - raise RuntimeError("Unconverged or invalid result in " + str(directory)) - return {"energy_eV": energy, "force_eV_per_A": forces, "drho": drho, - "net_force_eV_per_A": net_force, "delta_energy_eV": delta_energy, - "final_scf_row": last} - - -def displaced_structure(text, displacement): - lines = text.splitlines() - atom = 0 - for index, line in enumerate(lines): - fields = line.split() - if "magmom" not in fields: - continue - # Displace Fe2 only; keep the atom at the cell origin fixed. - direction = 0.0 if atom == 0 else 1.0 - fields[0] = "{:.16f}".format(float(fields[0]) - + direction * displacement / COORDINATE_TO_ANGSTROM) - lines[index] = " ".join(fields) - atom += 1 - if atom != 2: - raise RuntimeError("Expected two Fe atoms in fixture") - return "\n".join(lines) + "\n" - - -def main(): - parser = argparse.ArgumentParser(description=__doc__) - parser.add_argument("--cutoff", type=int, choices=(100, 200), required=True) - parser.add_argument("--abacus", required=True, type=Path) - parser.add_argument("--work-dir", required=True, type=Path) - parser.add_argument("--device", choices=("cpu", "gpu"), default="cpu") - parser.add_argument("--launcher", default="", help="e.g. 'mpirun -np 1'") - args = parser.parse_args() - executable = args.abacus.resolve() - fixture = Path(__file__).resolve().parent / "fixtures/lcao_radial_force" - assets = Path(__file__).resolve().parents[1] / "PP_ORB" - args.work_dir.mkdir(parents=True, exist_ok=True) - root = Path(tempfile.mkdtemp(prefix="lcao-radial-force-", dir=str(args.work_dir.resolve()))) - print("Results: " + str(root), flush=True) - solver = "cusolver" if args.device == "gpu" else "scalapack_gvx" - input_text = (fixture / "INPUT").read_text() - input_text = input_text.replace("ecutwfc 100", "ecutwfc " + str(args.cutoff)) - input_text += "device {}\nks_solver {}\npseudo_dir {}\norbital_dir {}\n".format( - args.device, solver, assets, assets) - environment = dict(os.environ, OMP_NUM_THREADS="1", OPENBLAS_NUM_THREADS="1") - results = {} - for name, displacement in (("base", 0.0), ("minus", -STEP_ANGSTROM), - ("plus", STEP_ANGSTROM)): - directory = root / name - directory.mkdir() - (directory / "INPUT").write_text(input_text) - structure = displaced_structure((fixture / "STRU").read_text(), displacement) - (directory / "STRU").write_text(structure) - shutil.copyfile(str(fixture / "KPT"), str(directory / "KPT")) - with (directory / "stdout.log").open("w") as out, (directory / "stderr.log").open("w") as err: - subprocess.run(shlex.split(args.launcher) + [str(executable)], cwd=str(directory), - env=environment, stdout=out, stderr=err, check=True) - results[name] = read_result(directory) - print(name + ": converged", flush=True) - force = results["base"]["force_eV_per_A"] - # Undo the uniform net-force subtraction in ABACUS printed forces. - analytical = force[1][0] + results["base"]["net_force_eV_per_A"][0] / 2.0 - numerical = -(results["plus"]["energy_eV"] - results["minus"]["energy_eV"]) / (2 * STEP_ANGSTROM) - error = numerical - analytical - summary = {"cases": results, "step_A": STEP_ANGSTROM, - "analytical_eV_per_A": analytical, "finite_difference_eV_per_A": numerical, - "error_eV_per_A": error, "tolerance_eV_per_A": FORCE_TOLERANCE, - "passed": abs(error) < FORCE_TOLERANCE} - summary["cutoff_Ry"] = args.cutoff - summary["sc_mag_switch"] = 0 - (root / "result.json").write_text(json.dumps(summary, indent=2) + "\n") - print(json.dumps(summary, indent=2)) - return 0 if summary["passed"] else 1 - - -if __name__ == "__main__": - raise SystemExit(main()) From 185a5401a69c79fb00425ac5fbd2788cb1556b48 Mon Sep 17 00:00:00 2001 From: Chen Chengbing <1747193328@qq.com> Date: Sat, 10 Oct 2026 19:29:43 +0800 Subject: [PATCH 3/7] test: refresh LCAO references after AO spline correction --- interfaces/ASE_interface/abacuslite/core.py | 2 +- tests/02_NAO_Gamma/get_wf_spin2/result.ref | 84 +- tests/02_NAO_Gamma/md_msst/result.ref | 4 +- .../md_out_hk_spin2/hks1_nao.txt.ref | 218 +-- .../md_out_hk_spin2/hks2_nao.txt.ref | 218 +-- tests/02_NAO_Gamma/md_out_hk_spin2/result.ref | 6 +- .../md_out_hk_syns/hk_nao.txt.ref | 218 +-- tests/02_NAO_Gamma/md_out_hk_syns/result.ref | 6 +- tests/02_NAO_Gamma/relax_cell/result.ref | 4 +- tests/02_NAO_Gamma/relax_lbfgs/result.ref | 4 +- tests/02_NAO_Gamma/relax_old_cg/result.ref | 4 +- tests/02_NAO_Gamma/relax_out_hk/result.ref | 4 +- .../relax_out_hk_spin2/hks1_nao.txt.ref | 28 +- .../relax_out_hk_spin2/hks2_nao.txt.ref | 26 +- .../relax_out_hk_spin2/result.ref | 4 +- tests/02_NAO_Gamma/scf_FeBiTe/result.ref | 8 +- tests/02_NAO_Gamma/scf_afm/result.ref | 4 +- tests/02_NAO_Gamma/scf_bsse/result.ref | 4 +- tests/02_NAO_Gamma/scf_elenum/result.ref | 6 +- .../02_NAO_Gamma/scf_elenum_spin2/result.ref | 6 +- tests/02_NAO_Gamma/scf_fm/result.ref | 4 +- .../02_NAO_Gamma/scf_force_stress/result.ref | 4 +- tests/02_NAO_Gamma/scf_metagga/result.ref | 6 +- .../scf_out_dh/dhk_ref/dhkz_iat2_nao.txt | 40 +- .../scf_out_dh/dhk_ref/dvhkz_iat2_nao.txt | 40 +- .../scf_out_dh/dhk_ref/dvlkz_iat2_nao.txt | 40 +- .../scf_out_dh/dhk_ref/dvxckz_iat2_nao.txt | 40 +- tests/02_NAO_Gamma/scf_out_dh/result.ref | 2 +- tests/02_NAO_Gamma/scf_out_hk/result.ref | 4 +- .../scf_out_hk_spin2/hrs1_nao.csr.ref | 6 +- .../scf_out_hk_spin2/hrs2_nao.csr.ref | 6 +- .../02_NAO_Gamma/scf_out_hk_spin2/result.ref | 4 +- .../02_NAO_Gamma/scf_out_hxc/Vxc_R_spin0.ref | 2 +- tests/02_NAO_Gamma/scf_out_hxc/result.ref | 4 +- .../02_NAO_Gamma/scf_out_mul_spin2/result.ref | 4 +- tests/02_NAO_Gamma/scf_out_wf/wf_nao.txt.ref | 134 +- tests/02_NAO_Gamma/scf_solvation/result.ref | 6 +- tests/02_NAO_Gamma/scf_u_spin2/result.ref | 6 +- tests/02_NAO_Gamma/scf_u_spin2_old/result.ref | 4 +- tests/02_NAO_Gamma/scf_upf100/result.ref | 4 +- tests/03_NAO_multik/get_wf/result.ref | 184 +-- tests/03_NAO_multik/get_wf0/result.ref | 184 +-- tests/03_NAO_multik/md_chg_extra/result.ref | 4 +- tests/03_NAO_multik/md_nvt/result.ref | 6 +- tests/03_NAO_multik/md_out_wf/result.ref | 6 +- .../md_out_wf/wfk1g3_nao_mod.txt.ref | 128 +- .../nscf_out_band_pband/band.txt.ref | 12 +- .../nscf_out_band_pband/result.ref | 4 +- tests/03_NAO_multik/nscf_out_dos/result.ref | 4 +- .../nscf_out_hsr_tr_rr/hrs1_nao.csr.ref | 68 +- .../nscf_out_hsr_tr_rr/result.ref | 4 +- tests/03_NAO_multik/nscf_out_mul/result.ref | 4 +- tests/03_NAO_multik/nscf_out_pot1/result.ref | 4 +- tests/03_NAO_multik/relax_bfgs2/result.ref | 2 +- tests/03_NAO_multik/relax_cell/result.ref | 4 +- .../03_NAO_multik/relax_cell_vdw2/result.ref | 4 +- .../03_NAO_multik/relax_cell_vdw3/result.ref | 4 +- .../relax_cell_vdw3bj/result.ref | 6 +- .../relax_cell_vdw4_d4/result.ref | 6 +- .../relax_cell_vdw4_d4s/result.ref | 6 +- tests/03_NAO_multik/relax_old_cg/result.ref | 4 +- tests/03_NAO_multik/scf_0atoms/result.ref | 4 +- .../03_NAO_multik/scf_angle_spin4/result.ref | 6 +- tests/03_NAO_multik/scf_bspline/result.ref | 6 +- tests/03_NAO_multik/scf_deltaspin2/result.ref | 8 +- tests/03_NAO_multik/scf_eadd/result.ref | 4 +- tests/03_NAO_multik/scf_eadd_spin2/result.ref | 4 +- tests/03_NAO_multik/scf_eminus/result.ref | 6 +- .../03_NAO_multik/scf_eminus_spin2/result.ref | 6 +- .../scf_gga_grad2_spin4/result.ref | 6 +- .../03_NAO_multik/scf_in_dmr_GaAs/result.ref | 8 +- tests/03_NAO_multik/scf_in_dmr_Si/result.ref | 2 +- .../scf_out_chg_pot1/chg.cube.ref | 130 +- .../03_NAO_multik/scf_out_chg_pot1/result.ref | 8 +- .../scf_out_chg_tau/chg.cube.ref | 24 +- .../03_NAO_multik/scf_out_chg_tau/result.ref | 6 +- .../scf_out_chg_tau/tau.cube.ref | 1352 ++++++++--------- .../dhk_ref/dhkx_iat1_ik0_nao.txt | 52 +- .../dhk_ref/dhkx_iat1_ik1_nao.txt | 52 +- .../dhk_ref/dhky_iat1_ik0_nao.txt | 52 +- .../dhk_ref/dhky_iat1_ik1_nao.txt | 52 +- .../dhk_ref/dhkz_iat1_ik0_nao.txt | 52 +- .../dhk_ref/dhkz_iat1_ik1_nao.txt | 52 +- .../03_NAO_multik/scf_out_dmr_dmk/result.ref | 4 +- .../scf_out_dos_spin2/result.ref | 4 +- .../scf_out_dos_spin4/result.ref | 4 +- .../03_NAO_multik/scf_out_elf/elftot.cube.ref | 580 +++---- tests/03_NAO_multik/scf_out_elf/result.ref | 4 +- tests/03_NAO_multik/scf_out_hsk/result.ref | 4 +- .../scf_out_hsk_binary/result.ref | 4 +- .../scf_out_hsr/hrs1_nao.csr.ref | 179 ++- tests/03_NAO_multik/scf_out_hsr/result.ref | 4 +- .../scf_out_hsr_binary_spin2/result.ref | 4 +- .../scf_out_hsr_spin4/hrs1_nao.csr.ref | 227 ++- .../scf_out_hsr_spin4/result.ref | 4 +- .../scf_out_mul_nupdw/result.ref | 4 +- .../scf_out_mul_spin2/result.ref | 6 +- .../scf_out_mul_spin4/result.ref | 4 +- tests/03_NAO_multik/scf_out_pot3/result.ref | 4 +- tests/03_NAO_multik/scf_out_qo/result.ref | 4 +- .../scf_out_wf/wfk2_nao_mod.txt.ref | 178 +-- tests/03_NAO_multik/scf_pp_gth/result.ref | 4 +- tests/03_NAO_multik/scf_pp_sg15/result.ref | 4 +- tests/03_NAO_multik/scf_pp_upf1/result.ref | 4 +- tests/03_NAO_multik/scf_pp_upf201/result.ref | 4 +- .../03_NAO_multik/scf_smallg_spin1/result.ref | 6 +- .../03_NAO_multik/scf_smallg_spin2/result.ref | 6 +- tests/03_NAO_multik/scf_symm_prec/result.ref | 8 +- tests/03_NAO_multik/scf_u_ramp/result.ref | 8 +- tests/03_NAO_multik/scf_u_spin1/result.ref | 8 +- tests/03_NAO_multik/scf_u_spin2/result.ref | 8 +- tests/03_NAO_multik/scf_u_spin4/result.ref | 8 +- tests/03_NAO_multik/scf_vdw3abc/result.ref | 6 +- .../001_NO_BiSeCuO_GPU/result.ref | 4 +- .../002_NO_H2O_GPU/result.ref | 4 +- .../003_NO_H2_DZP_GPU/result.ref | 2 +- .../005_NO_H2_SZ_GPU/result.ref | 2 +- .../006_NO_H2_SZ_S2_GPU/result.ref | 2 +- .../009_NO_Si2_DZP_GPU/result.ref | 4 +- .../010_NO_Si2_DZP_NEQ_GPU/result.ref | 4 +- .../011_NO_Si2_DZP_NEQ_S2_GPU/result.ref | 4 +- .../012_NO_Si2_DZP_S2_GPU/result.ref | 4 +- .../013_NO_Si2_TZDP_GPU/result.ref | 4 +- .../014_NO_Si2_TZDP_NEQ_GPU/result.ref | 4 +- .../015_NO_Si2_TZDP_NEQ_S2_GPU/result.ref | 4 +- .../016_NO_Si2_TZDP_S2_GPU/result.ref | 4 +- .../001_NO_KP_BiSeCuO_GPU/result.ref | 4 +- .../002_NO_KP_Si2_DZP_NEQ_S2_GPU/result.ref | 4 +- .../003_NO_KP_Si2_TZDP_S2_GPU/result.ref | 4 +- 129 files changed, 2428 insertions(+), 2684 deletions(-) diff --git a/interfaces/ASE_interface/abacuslite/core.py b/interfaces/ASE_interface/abacuslite/core.py index 528ba73a558..9d23159ea25 100644 --- a/interfaces/ASE_interface/abacuslite/core.py +++ b/interfaces/ASE_interface/abacuslite/core.py @@ -1108,7 +1108,7 @@ def test_calculator_results(self): e = silicon.get_potential_energy() # check! - self.assertAlmostEqual(e, -194.953053309) + self.assertAlmostEqual(e, -194.953050937) self.assertIsNotNone(calculator.results) self.assertIsInstance(calculator.results, dict) for k in ['nspins', 'nkpts', 'nbands', 'eigenvalues', 'occupations', diff --git a/tests/02_NAO_Gamma/get_wf_spin2/result.ref b/tests/02_NAO_Gamma/get_wf_spin2/result.ref index a70ec3fa984..a4886b01857 100644 --- a/tests/02_NAO_Gamma/get_wf_spin2/result.ref +++ b/tests/02_NAO_Gamma/get_wf_spin2/result.ref @@ -6,58 +6,58 @@ wfi2s1k1_wfc_fp_ny 32 wfi2s1k1_wfc_fp_nz 32 wfi2s1k1_wfc_fp_voxel 3.051757812500e-02 wfi2s1k1_wfc_fp_rms 3.162363475541e-02 -wfi2s1k1_wfc_fp_power_0 3.740717744318e+00 +wfi2s1k1_wfc_fp_power_0 3.740715713423 wfi2s1k1_wfc_fp_power_1 1.036410298234e-01 -wfi2s1k1_wfc_fp_power_2 1.095467916511e+00 -wfi2s1k1_wfc_fp_power_3 3.748723095875e-02 -wfi2s1k1_wfc_fp_power_4 1.830966890230e-02 -wfi2s1k1_wfc_fp_power_5 1.530735589387e-01 -wfi2s1k1_wfc_fp_power_6 5.973798775666e-01 -wfi2s1k1_wfc_fp_power_7 4.982340358023e-01 -wfi2s1k1_wfc_fp_cross_0_re -4.791336426355e-01 -wfi2s1k1_wfc_fp_cross_0_im -3.976465664314e-01 -wfi2s1k1_wfc_fp_cross_1_re 8.052037455287e-02 +wfi2s1k1_wfc_fp_power_2 1.095467734667 +wfi2s1k1_wfc_fp_power_3 0.03748663702387 +wfi2s1k1_wfc_fp_power_4 0.01830922813639 +wfi2s1k1_wfc_fp_power_5 0.1530734557375 +wfi2s1k1_wfc_fp_power_6 0.597380448009 +wfi2s1k1_wfc_fp_power_7 0.4982343278667 +wfi2s1k1_wfc_fp_cross_0_re -0.4791342185551 +wfi2s1k1_wfc_fp_cross_0_im -0.3976458253083 +wfi2s1k1_wfc_fp_cross_1_re 0.08052054470768 wfi2s1k1_wfc_fp_cross_1_im -3.271878547373e-01 -wfi2s1k1_wfc_fp_cross_2_re -1.657624894699e-01 -wfi2s1k1_wfc_fp_cross_2_im 1.165712480799e-01 -wfi2s1k1_wfc_fp_cross_3_re 1.973005403145e-02 -wfi2s1k1_wfc_fp_cross_3_im 1.723669790983e-02 +wfi2s1k1_wfc_fp_cross_2_re -0.1657600954243 +wfi2s1k1_wfc_fp_cross_2_im 0.1165718323857 +wfi2s1k1_wfc_fp_cross_3_re 0.01972947350899 +wfi2s1k1_wfc_fp_cross_3_im 0.01723656765119 wfi2s1k1_wfc_fp_cross_4_re 1.962167861272e-02 -wfi2s1k1_wfc_fp_cross_4_im 4.917027466144e-02 -wfi2s1k1_wfc_fp_cross_5_re 1.382563945061e-01 -wfi2s1k1_wfc_fp_cross_5_im 2.689390884115e-01 -wfi2s1k1_wfc_fp_cross_6_re -6.405508053464e-02 -wfi2s1k1_wfc_fp_cross_6_im 5.417858746449e-01 -wfi2s1k1_wfc_fp_cross_7_re -1.303278039348e+00 -wfi2s1k1_wfc_fp_cross_7_im 4.064717095966e-01 +wfi2s1k1_wfc_fp_cross_4_im 0.04916958347162 +wfi2s1k1_wfc_fp_cross_5_re 0.1382550312479 +wfi2s1k1_wfc_fp_cross_5_im 0.2689398369551 +wfi2s1k1_wfc_fp_cross_6_re -0.06405284331714001 +wfi2s1k1_wfc_fp_cross_6_im 0.5417865624556 +wfi2s1k1_wfc_fp_cross_7_re -1.303279140278 +wfi2s1k1_wfc_fp_cross_7_im 0.4064682788777 wfi2s2k1_wfc_fp_components 1 wfi2s2k1_wfc_fp_nx 32 wfi2s2k1_wfc_fp_ny 32 wfi2s2k1_wfc_fp_nz 32 wfi2s2k1_wfc_fp_voxel 3.051757812500e-02 wfi2s2k1_wfc_fp_rms 3.162363477570e-02 -wfi2s2k1_wfc_fp_power_0 3.740717745572e+00 +wfi2s2k1_wfc_fp_power_0 3.740715714675 wfi2s2k1_wfc_fp_power_1 1.036410301393e-01 -wfi2s2k1_wfc_fp_power_2 1.095467917393e+00 -wfi2s2k1_wfc_fp_power_3 3.748723103585e-02 -wfi2s2k1_wfc_fp_power_4 1.830966892108e-02 -wfi2s2k1_wfc_fp_power_5 1.530735583372e-01 -wfi2s2k1_wfc_fp_power_6 5.973798765376e-01 -wfi2s2k1_wfc_fp_power_7 4.982340357435e-01 -wfi2s2k1_wfc_fp_cross_0_re -4.791336440916e-01 -wfi2s2k1_wfc_fp_cross_0_im -3.976465663262e-01 -wfi2s2k1_wfc_fp_cross_1_re 8.052037501437e-02 +wfi2s2k1_wfc_fp_power_2 1.095467735549 +wfi2s2k1_wfc_fp_power_3 0.03748663710151 +wfi2s2k1_wfc_fp_power_4 0.0183092281561 +wfi2s2k1_wfc_fp_power_5 0.1530734551344 +wfi2s2k1_wfc_fp_power_6 0.5973804469839 +wfi2s2k1_wfc_fp_power_7 0.4982343278093 +wfi2s2k1_wfc_fp_cross_0_re -0.4791342200155 +wfi2s2k1_wfc_fp_cross_0_im -0.3976458251969 +wfi2s2k1_wfc_fp_cross_1_re 0.08052054517351 wfi2s2k1_wfc_fp_cross_1_im -3.271878552922e-01 -wfi2s2k1_wfc_fp_cross_2_re -1.657624904437e-01 -wfi2s2k1_wfc_fp_cross_2_im 1.165712471992e-01 -wfi2s2k1_wfc_fp_cross_3_re 1.973005406819e-02 -wfi2s2k1_wfc_fp_cross_3_im 1.723669792915e-02 +wfi2s2k1_wfc_fp_cross_2_re -0.1657600963991 +wfi2s2k1_wfc_fp_cross_2_im 0.1165718315062 +wfi2s2k1_wfc_fp_cross_3_re 0.01972947354649 +wfi2s2k1_wfc_fp_cross_3_im 0.01723656767093 wfi2s2k1_wfc_fp_cross_4_re 1.962167893420e-02 -wfi2s2k1_wfc_fp_cross_4_im 4.917027445041e-02 -wfi2s2k1_wfc_fp_cross_5_re 1.382563933611e-01 -wfi2s2k1_wfc_fp_cross_5_im 2.689390880393e-01 -wfi2s2k1_wfc_fp_cross_6_re -6.405508024256e-02 -wfi2s2k1_wfc_fp_cross_6_im 5.417858741739e-01 -wfi2s2k1_wfc_fp_cross_7_re -1.303278039277e+00 -wfi2s2k1_wfc_fp_cross_7_im 4.064717103206e-01 +wfi2s2k1_wfc_fp_cross_4_im 0.04916958326183 +wfi2s2k1_wfc_fp_cross_5_re 0.1382550301033 +wfi2s2k1_wfc_fp_cross_5_im 0.2689398365818 +wfi2s2k1_wfc_fp_cross_6_re -0.06405284302498999 +wfi2s2k1_wfc_fp_cross_6_im 0.5417865619872 +wfi2s2k1_wfc_fp_cross_7_re -1.303279140208 +wfi2s2k1_wfc_fp_cross_7_im 0.4064682796064 totaltimeref 0.39 diff --git a/tests/02_NAO_Gamma/md_msst/result.ref b/tests/02_NAO_Gamma/md_msst/result.ref index 36d41df666d..88acf5de8fa 100644 --- a/tests/02_NAO_Gamma/md_msst/result.ref +++ b/tests/02_NAO_Gamma/md_msst/result.ref @@ -1,5 +1,5 @@ -etotref -207.1644382026449 -etotperatomref -103.5822191013 +etotref -207.1644379637852 +etotperatomref -103.5822189819 totalforceref 4.003278 totalstressref 98.512702 totaltimeref 2.52 diff --git a/tests/02_NAO_Gamma/md_out_hk_spin2/hks1_nao.txt.ref b/tests/02_NAO_Gamma/md_out_hk_spin2/hks1_nao.txt.ref index caf41031ba0..4f714253ca3 100644 --- a/tests/02_NAO_Gamma/md_out_hk_spin2/hks1_nao.txt.ref +++ b/tests/02_NAO_Gamma/md_out_hk_spin2/hks1_nao.txt.ref @@ -6,85 +6,85 @@ # columns 26 #------------------------------------------------------------------------ Row 1 - -3.31964e-01 -7.79031e-01 7.49401e-16 -1.38778e-16 -4.71845e-16 8.32667e-16 -1.11022e-15 3.88578e-16 - 5.36551e-15 9.29812e-16 1.80411e-16 5.62746e-15 6.66134e-16 -5.55603e-01 -4.17914e-01 3.64292e-16 - -2.56739e-16 -1.35308e-16 -4.33681e-18 -1.76074e-16 -7.63278e-16 -3.24090e-15 3.33067e-16 4.57967e-16 - -2.81710e-15 1.38778e-17 + -3.31965e-01 -7.79032e-01 2.77556e-17 8.32667e-17 -8.88178e-16 -9.99201e-16 1.66533e-16 -7.21645e-16 + -2.38034e-15 -3.19189e-16 4.85723e-16 8.06695e-15 6.52256e-16 -5.55603e-01 -4.17916e-01 3.40006e-16 + 2.70617e-16 -4.57967e-16 -6.34909e-16 4.08527e-16 -7.89299e-16 1.80195e-15 3.33067e-16 -4.44089e-16 + -4.86298e-15 -5.55112e-17 Row 2 - 8.97102e-01 2.63678e-16 -4.16334e-17 -6.24500e-16 8.32667e-16 -6.38378e-16 -5.27356e-16 4.40430e-15 - 1.66533e-16 1.87350e-16 4.36975e-15 2.22045e-16 -4.17914e-01 9.78300e-02 9.31113e-16 -1.14188e-15 - -4.11997e-16 4.27436e-15 -2.68188e-15 -1.66533e-15 -6.99030e-15 9.71445e-17 -1.80411e-16 -6.13812e-15 - -9.22873e-16 + 8.97099e-01 1.80411e-16 3.33067e-16 -6.38378e-16 -4.99600e-16 4.44089e-16 -3.05311e-16 -1.96019e-15 + 2.35922e-16 7.35523e-16 7.01563e-15 4.99600e-16 -4.17916e-01 9.78287e-02 -9.60169e-16 1.83013e-16 + -1.30928e-15 3.81639e-16 -1.07553e-16 -1.18308e-15 3.25741e-15 -1.80411e-16 -1.88044e-15 -1.00622e-14 + -2.22045e-16 Row 3 - 3.88003e-01 1.04083e-16 1.83881e-16 4.20473e-01 -2.08167e-17 1.04083e-16 3.88578e-16 1.94289e-16 - 3.33067e-16 -6.09844e-17 6.39674e-02 -2.08167e-16 3.05311e-16 -4.12889e-02 -4.68375e-17 -1.26635e-16 - -1.32845e-02 3.12250e-17 8.67362e-18 3.92048e-16 1.73472e-16 -9.71445e-17 1.22848e-16 -1.77608e-01 + 3.88002e-01 2.70617e-16 -3.67761e-16 4.20473e-01 6.93889e-18 -5.34295e-16 1.52656e-15 -6.10623e-16 + -1.66533e-16 -2.03047e-16 6.39675e-02 3.88578e-16 -1.08247e-15 -4.12885e-02 -4.68375e-17 5.03070e-17 + -1.32848e-02 -6.93889e-18 9.88792e-17 -7.28584e-17 1.99493e-16 -3.81639e-17 1.34481e-16 -1.77608e-01 Row 4 - 3.88003e-01 -1.28370e-16 -2.28983e-16 4.20473e-01 0.00000e+00 -7.91034e-16 -3.88578e-16 6.39674e-02 - 3.05311e-16 8.04912e-16 -1.66533e-16 -6.66134e-16 3.12250e-17 -4.12889e-02 2.94903e-17 1.82146e-16 - -1.32845e-02 -1.31839e-16 2.11636e-16 7.63278e-17 -1.77608e-01 1.00614e-16 3.46945e-18 + 3.88002e-01 -6.93889e-18 2.15106e-16 4.20473e-01 0.00000e+00 4.02456e-16 -5.27356e-16 6.39675e-02 + -3.33067e-16 3.60822e-16 5.68989e-16 1.83187e-15 -1.73472e-17 -4.12885e-02 -1.35308e-16 4.68375e-17 + -1.32848e-02 -2.05565e-16 -1.61329e-16 1.56125e-17 -1.77608e-01 7.97973e-17 -2.93168e-16 Row 5 - 3.88003e-01 7.63278e-17 -2.08167e-16 4.20473e-01 -5.41234e-16 6.39674e-02 3.33067e-16 0.00000e+00 - 7.21645e-16 -2.91434e-16 4.44089e-16 1.78677e-16 7.11237e-17 -4.12889e-02 1.37043e-16 8.67362e-18 - -1.32845e-02 4.16334e-17 -1.77608e-01 5.89806e-17 -1.04083e-16 1.04083e-17 + 3.88002e-01 -1.73472e-16 -9.71445e-17 4.20473e-01 -8.32667e-17 6.39675e-02 2.49800e-16 3.88578e-16 + -6.66134e-16 -2.77556e-16 -5.27356e-16 -6.59195e-17 2.06432e-16 -4.12885e-02 -3.38271e-17 2.34188e-17 + -1.32848e-02 4.68375e-17 -1.77608e-01 1.73472e-18 9.36751e-17 1.73472e-16 Row 6 - 7.68029e-01 3.46945e-17 6.93889e-18 -8.32667e-16 -1.66533e-16 4.44089e-16 -4.79955e-17 3.92224e-02 - 2.08167e-16 6.10623e-16 -1.32845e-02 -1.21431e-16 -6.24500e-17 1.33549e-01 1.74340e-16 -2.35922e-16 - 1.04083e-16 6.93889e-18 8.67362e-17 8.82915e-17 -3.73234e-02 + 7.68029e-01 -1.66533e-16 -3.40006e-16 7.21645e-16 0.00000e+00 7.77156e-16 -2.25028e-16 3.92223e-02 + 9.71445e-17 -1.11022e-15 -1.32848e-02 -5.55112e-17 -3.46945e-18 1.33548e-01 -8.67362e-17 1.43982e-16 + -1.24900e-16 2.56739e-16 1.17961e-16 1.20655e-16 -3.73237e-02 Row 7 - 7.68029e-01 -2.91434e-16 -8.88178e-16 5.55112e-17 3.92224e-02 1.11022e-15 1.94289e-16 -1.94289e-16 - -9.43690e-16 4.51028e-17 -1.32845e-02 -7.97973e-17 1.83881e-16 1.33549e-01 -6.33174e-17 1.56125e-16 - 7.28584e-17 -3.73234e-02 1.63064e-16 -5.89806e-17 + 7.68029e-01 -5.20417e-16 2.49800e-16 -3.60822e-16 3.92223e-02 -1.66533e-16 5.82867e-16 1.38778e-17 + 6.10623e-16 -1.04083e-17 -1.32848e-02 -1.38778e-17 3.12250e-17 1.33548e-01 -1.60462e-16 -1.52656e-16 + 8.67362e-17 -3.73237e-02 1.17961e-16 1.56125e-16 Row 8 - 7.68029e-01 -2.49800e-16 3.92224e-02 1.66533e-16 8.88178e-16 7.49401e-16 8.32667e-17 -4.44089e-16 - 1.97758e-16 -6.93889e-17 -1.32845e-02 1.17094e-16 4.85723e-17 1.33549e-01 -3.46945e-18 -3.73234e-02 - 1.14492e-16 2.08167e-17 3.81639e-17 + 7.68029e-01 -3.33067e-16 3.92223e-02 4.44089e-16 -1.88738e-15 -6.93889e-16 -4.30211e-16 -1.38778e-15 + -4.51028e-17 2.25514e-16 -1.32848e-02 3.12250e-17 -2.08167e-17 1.33548e-01 1.04083e-17 -3.73237e-02 + 2.22045e-16 1.04083e-17 1.56125e-16 Row 9 - 1.45535e+00 4.16334e-17 6.24500e-17 2.11263e-15 6.38378e-16 3.59963e-15 6.71948e-15 2.42861e-17 - 1.75207e-16 5.89806e-17 1.70003e-16 2.34188e-16 7.02563e-17 -2.96562e-01 -1.17961e-16 2.98372e-16 - 2.28410e-17 2.49800e-16 + 1.45535e+00 -5.55112e-17 -3.33067e-16 2.96916e-15 1.38778e-16 -1.40492e-15 -3.13449e-15 -3.81639e-17 + -1.40513e-16 5.20417e-17 -7.97973e-17 -2.14238e-16 -1.82146e-17 -2.96562e-01 2.42861e-16 -3.81639e-16 + -8.93806e-17 -3.74700e-16 Row 10 - 1.40881e+00 -3.66027e-16 -3.60822e-16 2.42861e-16 3.40006e-16 3.33067e-16 1.04083e-16 0.00000e+00 - 1.77608e-01 1.73472e-18 1.73472e-18 3.73234e-02 -9.80119e-17 1.12412e-01 -2.49800e-16 -2.15973e-16 - 4.57967e-16 + 1.40881e+00 -1.68268e-16 -9.71445e-17 -2.89699e-16 -1.35308e-16 -5.13478e-16 2.49800e-16 7.28584e-17 + 1.77608e-01 2.08167e-16 2.86229e-17 3.73237e-02 -8.76035e-17 1.12412e-01 4.99600e-16 -4.08527e-16 + -3.12250e-16 Row 11 - 1.40881e+00 1.38778e-17 4.87457e-16 -2.81025e-16 1.94289e-16 1.73472e-17 1.77608e-01 6.93889e-18 - -2.60209e-17 3.73234e-02 9.10730e-17 -1.17094e-16 -1.66533e-16 1.12412e-01 1.83013e-16 -2.77556e-16 + 1.40881e+00 3.60822e-16 4.30211e-16 5.68989e-16 1.16573e-15 1.24900e-16 1.77608e-01 2.77556e-17 + 2.16840e-17 3.73237e-02 1.25767e-16 8.10983e-17 -9.71445e-17 1.12412e-01 -1.24900e-16 1.66533e-16 Row 12 - 1.45535e+00 -2.77862e-18 3.47608e-15 6.79577e-15 3.11462e-17 1.28370e-16 -3.81639e-17 7.33030e-17 - 1.78677e-16 -3.29597e-16 -9.95292e-18 1.11022e-16 -6.93889e-17 -2.96562e-01 6.51102e-17 + 1.45535e+00 9.46923e-17 5.57203e-15 1.19761e-14 1.53139e-16 5.89806e-17 9.71445e-17 1.77677e-16 + 1.07553e-16 3.81639e-17 -7.57123e-17 3.05311e-16 4.85723e-16 -2.96562e-01 1.15458e-16 Row 13 - 1.40881e+00 5.16948e-16 9.71445e-17 1.77608e-01 2.77556e-17 -6.24500e-17 3.73234e-02 -3.55618e-17 - 7.02563e-17 1.39645e-16 -5.48173e-16 2.42861e-16 -4.85770e-17 1.12412e-01 + 1.40881e+00 7.63278e-16 5.41234e-16 1.77608e-01 1.31839e-16 2.39392e-16 3.73237e-02 -1.24900e-16 + 9.28077e-17 -5.09141e-16 -1.94289e-16 -3.88578e-16 -8.70915e-17 1.12412e-01 Row 14 - -3.31964e-01 -7.79031e-01 -2.05239e-16 4.49456e-16 5.50992e-16 -4.30211e-16 -1.66880e-15 -1.64452e-15 - -4.70639e-15 2.08167e-16 3.19189e-16 -4.59482e-15 -7.21645e-16 + -3.31965e-01 -7.79032e-01 4.46041e-16 -2.03993e-16 -8.84058e-16 -5.65520e-16 -2.75821e-16 -9.62772e-16 + 2.79732e-15 5.75928e-16 -2.42861e-16 -7.40401e-15 -7.77156e-16 Row 15 - 8.97102e-01 -5.03070e-16 1.00614e-16 1.28370e-16 9.72313e-16 -2.22912e-16 -2.48065e-16 -4.16214e-15 - 6.80012e-16 5.13478e-16 -3.88083e-15 -4.02456e-16 + 8.97099e-01 -5.55112e-17 6.69603e-16 -1.63064e-16 3.00107e-16 7.80626e-18 -5.94143e-16 2.24999e-15 + 9.71445e-16 -8.18789e-16 -6.35444e-15 -8.32667e-17 Row 16 - 3.88003e-01 -1.68268e-16 -1.40513e-16 4.20473e-01 -1.56125e-17 3.46945e-18 1.55258e-16 -5.88939e-16 - -4.68375e-17 -1.56712e-17 -6.39674e-02 + 3.88002e-01 -9.88792e-17 4.73580e-16 4.20473e-01 -5.89806e-17 6.15827e-16 -1.16226e-16 -2.58474e-16 + 7.07767e-16 -1.67282e-16 -6.39675e-02 Row 17 - 3.88003e-01 1.02349e-16 -5.20417e-18 4.20473e-01 2.02963e-16 -8.20091e-16 -9.18536e-16 -6.39674e-02 - -4.02456e-16 7.27716e-16 + 3.88002e-01 1.21431e-17 1.37043e-16 4.20473e-01 2.39392e-16 -1.00180e-16 -9.71445e-17 -6.39675e-02 + 4.74447e-16 -8.15320e-17 Row 18 - 3.88003e-01 -1.47451e-16 2.70617e-16 4.20473e-01 -7.09936e-16 -6.39674e-02 -4.41487e-16 3.61690e-16 - 8.67362e-16 + 3.88002e-01 7.92769e-16 3.29597e-16 4.20473e-01 -1.70437e-16 -6.39675e-02 1.99493e-16 -4.49293e-16 + -9.07260e-16 Row 19 - 7.68029e-01 5.37764e-17 -1.19696e-16 -1.45804e-15 5.86337e-16 1.73472e-16 2.52742e-17 -3.92224e-02 + 7.68029e-01 -3.19189e-16 4.42354e-16 -1.77809e-16 -7.58074e-16 1.64799e-16 -1.79415e-16 -3.92223e-02 Row 20 - 7.68029e-01 2.98372e-16 -1.08247e-15 1.68268e-16 -3.92224e-02 4.98733e-17 -3.50414e-16 + 7.68029e-01 3.92048e-16 -1.32229e-15 3.12250e-16 -3.92223e-02 1.07163e-15 5.62050e-16 Row 21 - 7.68029e-01 4.68375e-17 -3.92224e-02 3.78170e-16 -4.49727e-16 1.59595e-16 + 7.68029e-01 -9.78384e-16 -3.92223e-02 1.07900e-15 -9.57567e-16 -8.30933e-16 Row 22 - 1.45535e+00 -3.12250e-17 6.24500e-17 -2.09684e-15 -9.33281e-16 + 1.45535e+00 -3.64292e-17 2.75821e-16 -3.12514e-15 -5.79398e-16 Row 23 - 1.40881e+00 6.93889e-18 -3.85109e-16 -3.05311e-16 + 1.40881e+00 -5.55112e-17 -8.67362e-17 3.36536e-16 Row 24 - 1.40881e+00 -1.21431e-16 -3.08781e-16 + 1.40881e+00 -9.47159e-16 1.24900e-16 Row 25 - 1.45535e+00 -8.85787e-17 + 1.45535e+00 -1.33569e-16 Row 26 1.40881e+00 #------------------------------------------------------------------------ @@ -95,84 +95,84 @@ Row 26 # columns 26 #------------------------------------------------------------------------ Row 1 - -3.31972e-01 -7.79028e-01 7.14816e-04 1.18601e-03 2.55992e-04 6.52117e-04 1.08206e-03 2.33033e-04 - 1.28836e-06 -4.54117e-04 -2.04375e-03 -6.71035e-06 -1.23501e-03 -5.55607e-01 -4.17914e-01 -2.74459e-04 - -4.55894e-04 -9.72065e-05 -3.70140e-04 -6.13947e-04 -1.32724e-04 3.16148e-07 -1.41443e-04 -6.41178e-04 - -1.66935e-06 -3.87211e-04 + -3.31973e-01 -7.79028e-01 7.14820e-04 1.18605e-03 2.55953e-04 6.52114e-04 1.08200e-03 2.33122e-04 + 1.29057e-06 -4.54077e-04 -2.04377e-03 -6.65931e-06 -1.23499e-03 -5.55607e-01 -4.17915e-01 -2.74471e-04 + -4.55962e-04 -9.71044e-05 -3.70128e-04 -6.13802e-04 -1.32976e-04 3.03270e-07 -1.41355e-04 -6.41200e-04 + -1.56398e-06 -3.87188e-04 Row 2 - 8.97124e-01 4.13300e-04 6.86167e-04 1.47246e-04 7.09641e-04 1.17531e-03 2.58553e-04 1.75433e-06 - -6.22688e-04 -2.76647e-03 -9.22457e-06 -1.67368e-03 -4.17914e-01 9.78582e-02 -8.06321e-04 -1.33802e-03 - -2.88550e-04 -9.84118e-04 -1.63254e-03 -3.52887e-04 2.08192e-06 -1.13650e-03 -5.12933e-03 -1.07334e-05 - -3.09869e-03 + 8.97123e-01 4.13307e-04 6.86256e-04 1.47125e-04 7.09644e-04 1.17520e-03 2.58861e-04 1.77153e-06 + -6.22558e-04 -2.76649e-03 -9.13819e-06 -1.67365e-03 -4.17915e-01 9.78578e-02 -8.06322e-04 -1.33809e-03 + -2.88399e-04 -9.84176e-04 -1.63254e-03 -3.52931e-04 2.06951e-06 -1.13641e-03 -5.12939e-03 -1.06779e-05 + -3.09870e-03 Row 3 - 3.87997e-01 1.40062e-04 6.34089e-04 4.20466e-01 1.25482e-04 5.71666e-04 -3.25354e-04 -1.17980e-03 - -2.58013e-04 9.05126e-08 6.39657e-02 2.74459e-04 8.06321e-04 -4.12849e-02 8.86212e-05 3.86770e-04 - -1.32862e-02 -1.30746e-05 -5.42741e-05 -7.55665e-04 -2.76819e-05 -1.60986e-06 7.93547e-09 -1.77600e-01 + 3.87997e-01 1.40071e-04 6.34090e-04 4.20466e-01 1.25460e-04 5.71676e-04 -3.25348e-04 -1.17981e-03 + -2.58009e-04 -5.95537e-09 6.39657e-02 2.74471e-04 8.06322e-04 -4.12847e-02 8.85830e-05 3.86774e-04 + -1.32862e-02 -1.30073e-05 -5.42821e-05 -7.55635e-04 -2.76787e-05 -1.63820e-06 1.37450e-08 -1.77600e-01 Row 4 - 3.88000e-01 3.82956e-04 1.25448e-04 4.20468e-01 3.45051e-04 2.70808e-04 -7.11923e-04 6.39647e-02 - -4.68990e-04 -2.58010e-04 4.55894e-04 1.33802e-03 8.86212e-05 -4.12828e-02 2.34402e-04 -1.30004e-05 - -1.32865e-02 -3.30227e-05 6.24888e-04 -1.55625e-05 -1.77599e-01 -1.08234e-03 -1.59498e-06 + 3.88000e-01 3.82960e-04 1.25456e-04 4.20468e-01 3.45064e-04 2.70768e-04 -7.11915e-04 6.39648e-02 + -4.68991e-04 -2.58007e-04 4.55962e-04 1.33809e-03 8.85830e-05 -4.12828e-02 2.34388e-04 -1.29967e-05 + -1.32864e-02 -3.30261e-05 6.24881e-04 -1.56033e-05 -1.77599e-01 -1.08231e-03 -1.63536e-06 Row 5 - 3.87995e-01 5.71685e-04 3.45096e-04 4.20465e-01 5.62924e-05 6.39661e-02 -7.11918e-04 9.75467e-05 - -1.17979e-03 9.72065e-05 2.88550e-04 3.86770e-04 2.34402e-04 -4.12859e-02 -5.43036e-05 -3.31051e-05 - -1.32860e-02 1.39674e-04 -1.77601e-01 -1.56254e-05 2.41914e-04 -2.77144e-05 + 3.87995e-01 5.71686e-04 3.45081e-04 4.20465e-01 5.63203e-05 6.39662e-02 -7.11924e-04 9.75468e-05 + -1.17981e-03 9.71044e-05 2.88399e-04 3.86774e-04 2.34388e-04 -4.12857e-02 -5.43149e-05 -3.30854e-05 + -1.32861e-02 1.39665e-04 -1.77601e-01 -1.56095e-05 2.41913e-04 -2.76817e-05 Row 6 - 7.68024e-01 1.19285e-04 5.38466e-04 -3.73100e-04 -8.94456e-04 -1.92126e-04 -3.43987e-07 3.92231e-02 - 3.70140e-04 9.84118e-04 -1.32862e-02 -1.30004e-05 -5.43036e-05 1.33536e-01 -1.55736e-04 -6.60403e-04 - -2.46721e-04 1.23777e-03 2.77104e-04 -1.10668e-07 -3.73205e-02 + 7.68024e-01 1.19265e-04 5.38450e-04 -3.73138e-04 -8.94447e-04 -1.92124e-04 -1.06387e-07 3.92231e-02 + 3.70128e-04 9.84176e-04 -1.32862e-02 -1.29967e-05 -5.43149e-05 1.33535e-01 -1.55597e-04 -6.60447e-04 + -2.46734e-04 1.23775e-03 2.77049e-04 -6.77316e-08 -3.73208e-02 Row 7 - 7.68027e-01 3.25302e-04 3.10059e-04 -5.39006e-04 3.92242e-02 -5.37339e-04 -1.92200e-04 6.13947e-04 - 1.63254e-03 -1.30746e-05 -1.32865e-02 -3.31051e-05 -1.55736e-04 1.33532e-01 -4.01356e-04 2.03797e-04 - 7.48369e-04 -3.73229e-02 -3.53085e-04 2.76976e-04 + 7.68027e-01 3.25291e-04 3.10164e-04 -5.39028e-04 3.92242e-02 -5.37336e-04 -1.92190e-04 6.13802e-04 + 1.63254e-03 -1.30073e-05 -1.32864e-02 -3.30854e-05 -1.55597e-04 1.33532e-01 -4.01322e-04 2.03789e-04 + 7.48438e-04 -3.73229e-02 -3.53044e-04 2.77042e-04 Row 8 - 7.68023e-01 6.53686e-05 3.92226e-02 -5.38769e-04 1.13042e-04 -8.94298e-04 1.32724e-04 3.52887e-04 - -5.42741e-05 -3.30227e-05 -1.32860e-02 -6.60403e-04 -4.01356e-04 1.33538e-01 4.59822e-05 -3.73193e-02 - 7.48582e-04 7.95927e-05 1.23788e-03 + 7.68023e-01 6.53006e-05 3.92225e-02 -5.38758e-04 1.13051e-04 -8.94299e-04 1.32976e-04 3.52931e-04 + -5.42821e-05 -3.30261e-05 -1.32861e-02 -6.60447e-04 -4.01322e-04 1.33537e-01 4.60000e-05 -3.73197e-02 + 7.48456e-04 7.96386e-05 1.23776e-03 Row 9 - 1.45534e+00 1.53190e-04 6.95610e-04 -3.65601e-06 -8.39995e-04 3.16148e-07 2.08192e-06 7.55665e-04 - -6.24888e-04 -1.39674e-04 2.46721e-04 -2.03797e-04 -4.59822e-05 -2.96551e-01 -5.05300e-05 -2.09671e-04 - -1.31286e-05 2.55348e-04 + 1.45533e+00 1.53175e-04 6.95612e-04 -3.63973e-06 -8.39996e-04 3.03270e-07 2.06951e-06 7.55635e-04 + -6.24881e-04 -1.39665e-04 2.46734e-04 -2.03789e-04 -4.60000e-05 -2.96551e-01 -5.05264e-05 -2.09649e-04 + -1.31157e-05 2.55314e-04 Row 10 - 1.40881e+00 4.37693e-04 2.65290e-04 7.22287e-04 -1.41443e-04 -1.13650e-03 2.76819e-05 1.55625e-05 - 1.77601e-01 -1.23777e-03 -7.48369e-04 3.73193e-02 -5.05300e-05 1.12402e-01 8.72776e-04 -8.75043e-05 + 1.40881e+00 4.37699e-04 2.65302e-04 7.22291e-04 -1.41355e-04 -1.13641e-03 2.76787e-05 1.56033e-05 + 1.77601e-01 -1.23775e-03 -7.48438e-04 3.73197e-02 -5.05264e-05 1.12402e-01 8.72792e-04 -8.74755e-05 1.44211e-03 Row 11 - 1.40880e+00 -1.20483e-03 1.65486e-04 -6.41178e-04 -5.12933e-03 1.60986e-06 1.77599e-01 1.56254e-05 - -2.77104e-04 3.73229e-02 -7.48582e-04 -2.09671e-04 8.72776e-04 1.12414e-01 3.63226e-04 3.26091e-04 + 1.40880e+00 -1.20485e-03 1.65475e-04 -6.41200e-04 -5.12939e-03 1.63820e-06 1.77599e-01 1.56095e-05 + -2.77049e-04 3.73229e-02 -7.48456e-04 -2.09649e-04 8.72792e-04 1.12414e-01 3.63217e-04 3.26121e-04 Row 12 - 1.45534e+00 -1.93980e-08 -1.66935e-06 -1.07334e-05 -7.93547e-09 1.08234e-03 -2.41914e-04 1.10668e-07 - 3.53085e-04 -7.95927e-05 -1.31286e-05 -8.75043e-05 3.63226e-04 -2.96546e-01 6.31527e-08 + 1.45534e+00 -1.07582e-08 -1.56398e-06 -1.06779e-05 -1.37450e-08 1.08231e-03 -2.41913e-04 6.77316e-08 + 3.53044e-04 -7.96386e-05 -1.31157e-05 -8.74755e-05 3.63217e-04 -2.96546e-01 8.50124e-08 Row 13 - 1.40881e+00 -3.87211e-04 -3.09869e-03 1.77600e-01 1.59498e-06 2.77144e-05 3.73205e-02 -2.76976e-04 - -1.23788e-03 2.55348e-04 1.44211e-03 3.26091e-04 6.31527e-08 1.12406e-01 + 1.40881e+00 -3.87188e-04 -3.09870e-03 1.77600e-01 1.63536e-06 2.76817e-05 3.73208e-02 -2.77042e-04 + -1.23776e-03 2.55314e-04 1.44211e-03 3.26121e-04 8.50124e-08 1.12406e-01 Row 14 - -3.31972e-01 -7.79028e-01 -7.14816e-04 -1.18601e-03 -2.55992e-04 -6.52117e-04 -1.08206e-03 -2.33033e-04 - 1.28836e-06 -4.54117e-04 -2.04375e-03 -6.71035e-06 -1.23501e-03 + -3.31973e-01 -7.79028e-01 -7.14820e-04 -1.18605e-03 -2.55953e-04 -6.52114e-04 -1.08200e-03 -2.33122e-04 + 1.29057e-06 -4.54077e-04 -2.04377e-03 -6.65931e-06 -1.23499e-03 Row 15 - 8.97124e-01 -4.13300e-04 -6.86167e-04 -1.47246e-04 -7.09641e-04 -1.17531e-03 -2.58553e-04 1.75433e-06 - -6.22688e-04 -2.76647e-03 -9.22457e-06 -1.67368e-03 + 8.97123e-01 -4.13307e-04 -6.86256e-04 -1.47125e-04 -7.09644e-04 -1.17520e-03 -2.58861e-04 1.77153e-06 + -6.22558e-04 -2.76649e-03 -9.13819e-06 -1.67365e-03 Row 16 - 3.87997e-01 1.40062e-04 6.34089e-04 4.20466e-01 1.25482e-04 5.71666e-04 3.25354e-04 1.17980e-03 - 2.58013e-04 -9.05126e-08 -6.39657e-02 + 3.87997e-01 1.40071e-04 6.34090e-04 4.20466e-01 1.25460e-04 5.71676e-04 3.25348e-04 1.17981e-03 + 2.58009e-04 5.95537e-09 -6.39657e-02 Row 17 - 3.88000e-01 3.82956e-04 1.25448e-04 4.20468e-01 3.45051e-04 -2.70808e-04 7.11923e-04 -6.39647e-02 - 4.68990e-04 2.58010e-04 + 3.88000e-01 3.82960e-04 1.25456e-04 4.20468e-01 3.45064e-04 -2.70768e-04 7.11915e-04 -6.39648e-02 + 4.68991e-04 2.58007e-04 Row 18 - 3.87995e-01 5.71685e-04 3.45096e-04 4.20465e-01 -5.62924e-05 -6.39661e-02 7.11918e-04 -9.75467e-05 - 1.17979e-03 + 3.87995e-01 5.71686e-04 3.45081e-04 4.20465e-01 -5.63203e-05 -6.39662e-02 7.11924e-04 -9.75468e-05 + 1.17981e-03 Row 19 - 7.68024e-01 1.19285e-04 5.38466e-04 3.73100e-04 8.94456e-04 1.92126e-04 3.43987e-07 -3.92231e-02 + 7.68024e-01 1.19265e-04 5.38450e-04 3.73138e-04 8.94447e-04 1.92124e-04 1.06387e-07 -3.92231e-02 Row 20 - 7.68027e-01 3.25302e-04 -3.10059e-04 5.39006e-04 -3.92242e-02 5.37339e-04 1.92200e-04 + 7.68027e-01 3.25291e-04 -3.10164e-04 5.39028e-04 -3.92242e-02 5.37336e-04 1.92190e-04 Row 21 - 7.68023e-01 -6.53686e-05 -3.92226e-02 5.38769e-04 -1.13042e-04 8.94298e-04 + 7.68023e-01 -6.53006e-05 -3.92225e-02 5.38758e-04 -1.13051e-04 8.94299e-04 Row 22 - 1.45534e+00 1.53190e-04 6.95610e-04 -3.65601e-06 -8.39995e-04 + 1.45533e+00 1.53175e-04 6.95612e-04 -3.63973e-06 -8.39996e-04 Row 23 - 1.40881e+00 4.37693e-04 2.65290e-04 7.22287e-04 + 1.40881e+00 4.37699e-04 2.65302e-04 7.22291e-04 Row 24 - 1.40880e+00 -1.20483e-03 1.65486e-04 + 1.40880e+00 -1.20485e-03 1.65475e-04 Row 25 - 1.45534e+00 -1.93980e-08 + 1.45534e+00 -1.07582e-08 Row 26 1.40881e+00 diff --git a/tests/02_NAO_Gamma/md_out_hk_spin2/hks2_nao.txt.ref b/tests/02_NAO_Gamma/md_out_hk_spin2/hks2_nao.txt.ref index a61ec335080..e9039cc13a2 100644 --- a/tests/02_NAO_Gamma/md_out_hk_spin2/hks2_nao.txt.ref +++ b/tests/02_NAO_Gamma/md_out_hk_spin2/hks2_nao.txt.ref @@ -6,85 +6,85 @@ # columns 26 #------------------------------------------------------------------------ Row 1 - -3.31964e-01 -7.79031e-01 -8.32667e-17 1.66533e-16 7.49401e-16 -3.88578e-16 6.10623e-16 -2.22045e-16 - -3.61572e-15 6.10623e-16 7.63278e-16 -5.94430e-15 -7.07767e-16 -5.55603e-01 -4.17914e-01 1.73472e-16 - -9.02056e-17 -2.18575e-16 5.27356e-16 1.95156e-16 -1.43115e-16 2.49215e-15 -3.33067e-16 1.52656e-16 - 4.65652e-15 1.38778e-17 + -3.31965e-01 -7.79032e-01 1.38778e-16 -3.33067e-16 6.93889e-16 8.88178e-16 1.11022e-16 1.66533e-15 + 2.30497e-15 -9.15934e-16 -8.18789e-16 -5.56649e-15 4.85723e-16 -5.55603e-01 -4.17916e-01 3.81639e-17 + 4.16334e-17 1.52656e-16 6.51389e-16 3.55618e-17 1.22298e-16 -1.72465e-15 -2.77556e-17 6.80012e-16 + 4.34511e-15 -4.71845e-16 Row 2 - 8.97102e-01 -6.66134e-16 4.44089e-16 2.22045e-16 -2.22045e-16 5.55112e-17 -3.33067e-16 -3.03169e-15 - -4.78784e-16 3.40006e-16 -5.08615e-15 1.24900e-16 -4.17914e-01 9.78300e-02 -6.60496e-16 1.24336e-15 - 1.32056e-15 -1.01308e-15 9.95731e-16 -1.63064e-16 5.05095e-15 2.63678e-16 -1.31839e-16 8.90029e-15 - 3.74700e-16 + 8.97099e-01 9.71445e-17 -3.19189e-16 0.00000e+00 3.88578e-16 -3.33067e-16 2.22045e-16 2.83184e-15 + 6.93889e-17 5.55112e-17 -4.81286e-15 -4.85723e-17 -4.17916e-01 9.78287e-02 7.23380e-16 -1.78893e-15 + -1.71824e-15 2.26902e-15 4.92661e-16 9.88792e-16 -3.76668e-15 -5.55112e-16 6.80012e-16 9.02470e-15 + 4.85723e-16 Row 3 - 3.88003e-01 -1.73472e-17 -3.46945e-18 4.20473e-01 4.02456e-16 2.08167e-16 8.32667e-17 2.22045e-16 - 4.99600e-16 1.60750e-16 6.39674e-02 3.05311e-16 -8.32667e-16 -4.12889e-02 2.22045e-16 1.90820e-16 - -1.32845e-02 1.43982e-16 2.41127e-16 -2.08167e-17 6.24500e-17 -2.46331e-16 -1.10038e-16 -1.77608e-01 + 3.88002e-01 4.85723e-17 3.92048e-16 4.20473e-01 5.55112e-17 5.27356e-16 5.27356e-16 8.32667e-17 + 2.77556e-16 3.45027e-16 6.39675e-02 -2.22045e-16 -4.71845e-16 -4.12885e-02 -3.98986e-17 -9.71445e-17 + -1.32848e-02 3.12250e-17 -1.47451e-17 3.81639e-17 -1.94289e-16 1.87350e-16 -1.76546e-16 -1.77608e-01 Row 4 - 3.88003e-01 -4.51028e-17 -1.80411e-16 4.20473e-01 2.49800e-16 5.41234e-16 3.88578e-16 6.39674e-02 - -2.22045e-16 -6.93889e-16 3.60822e-16 1.27676e-15 -8.67362e-18 -4.12889e-02 1.42247e-16 -1.25767e-16 - -1.32845e-02 -8.67362e-18 -3.45210e-16 -1.90820e-16 -1.77608e-01 5.55112e-17 -2.02963e-16 + 3.88002e-01 1.00614e-16 2.77556e-17 4.20473e-01 -1.66533e-16 3.05311e-16 2.77556e-16 6.39675e-02 + 1.66533e-16 -7.49401e-16 -3.19189e-16 -1.11022e-16 -9.71445e-17 -4.12885e-02 1.19696e-16 1.21431e-17 + -1.32848e-02 2.35922e-16 4.33681e-17 8.84709e-17 -1.77608e-01 -7.97973e-17 -2.04697e-16 Row 5 - 3.88003e-01 -4.85723e-17 5.82867e-16 4.20473e-01 1.38778e-17 6.39674e-02 -2.77556e-17 1.66533e-16 - -4.99600e-16 5.13478e-16 2.77556e-16 -1.80411e-16 3.29597e-17 -4.12889e-02 -2.73219e-16 -9.97466e-17 - -1.32845e-02 -1.30104e-16 -1.77608e-01 -8.84709e-17 7.97973e-17 1.16226e-16 + 3.88002e-01 4.78784e-16 -4.85723e-17 4.20473e-01 4.02456e-16 6.39675e-02 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2.77556e-17 + 1.45535e+00 1.87350e-16 1.80411e-16 -2.74614e-15 -7.77156e-16 2.09986e-15 4.56136e-15 2.77556e-17 + 7.80626e-17 8.67362e-18 -2.08167e-17 2.55872e-17 -1.14492e-16 -2.96562e-01 -3.05311e-16 -1.80411e-16 + -3.62128e-17 8.32667e-17 Row 10 - 1.40881e+00 1.56125e-16 -3.88578e-16 -1.09288e-16 1.38778e-17 3.33067e-16 1.38778e-17 -6.93889e-17 - 1.77608e-01 -9.97466e-17 -1.34441e-16 3.73234e-02 6.02816e-17 1.12412e-01 -1.73472e-16 1.51788e-16 - -6.17562e-16 + 1.40881e+00 -1.05818e-16 4.71845e-16 6.76542e-17 3.29597e-16 1.94289e-16 -7.97973e-17 -1.28370e-16 + 1.77608e-01 -2.51535e-17 -2.06432e-16 3.73237e-02 -9.45424e-17 1.12412e-01 -8.32667e-17 1.37911e-16 + -4.16334e-17 Row 11 - 1.40881e+00 -1.52656e-16 -1.12757e-16 6.24500e-17 4.16334e-16 -3.12250e-17 1.77608e-01 6.93889e-18 - 1.35308e-16 3.73234e-02 -1.21431e-16 2.99240e-17 9.71445e-17 1.12412e-01 -2.32453e-16 -2.49800e-16 + 1.40881e+00 -4.30211e-16 -2.87964e-16 -6.27970e-16 -9.71445e-16 -1.21431e-16 1.77608e-01 4.16334e-17 + -7.11237e-17 3.73237e-02 -2.94036e-16 3.72966e-17 2.70617e-16 1.12412e-01 -2.52402e-16 -2.56739e-16 Row 12 - 1.45535e+00 -2.14484e-18 -4.00842e-15 -8.15517e-15 -6.61672e-17 1.45717e-16 -6.93889e-17 -4.91598e-17 - -6.67869e-17 1.30972e-16 -8.04433e-17 -1.38778e-17 2.08167e-16 -2.96562e-01 -8.27256e-17 + 1.45535e+00 -3.30186e-17 -3.71137e-15 -8.31895e-15 -1.42554e-16 1.42247e-16 -5.89806e-17 -1.19933e-16 + -9.80119e-17 1.89952e-16 -2.41710e-17 -2.63678e-16 1.94289e-16 -2.96562e-01 -1.29552e-16 Row 13 - 1.40881e+00 3.92048e-16 -3.19189e-16 1.77608e-01 5.55112e-17 -5.55112e-17 3.73234e-02 1.83013e-16 - -2.60209e-17 2.53270e-16 6.93889e-16 6.80012e-16 1.16037e-16 1.12412e-01 + 1.40881e+00 2.87964e-16 2.63678e-16 1.77608e-01 7.63278e-17 -2.11636e-16 3.73237e-02 6.85216e-17 + -7.11237e-17 -1.48319e-16 -4.16334e-16 -8.39606e-16 1.28323e-16 1.12412e-01 Row 14 - -3.31964e-01 -7.79031e-01 4.72333e-16 -5.62321e-16 -4.24953e-16 -2.79290e-16 9.36751e-17 -3.72966e-16 - 3.87623e-15 -2.22045e-16 -2.49800e-16 6.76799e-15 1.11022e-15 + -3.31965e-01 -7.79032e-01 2.30718e-16 1.83555e-16 7.38342e-16 8.06646e-16 -9.88792e-17 1.00094e-15 + -3.01395e-15 -1.13798e-15 2.01228e-16 6.15979e-15 -6.93889e-17 Row 15 - 8.97102e-01 3.33067e-16 1.11022e-16 5.79398e-16 2.32453e-16 2.15106e-16 -3.82507e-16 3.26546e-15 - -7.49401e-16 -9.43690e-16 5.65082e-15 5.41234e-16 + 8.97099e-01 4.47559e-16 -3.12250e-16 1.90820e-16 -5.55979e-16 -5.20417e-18 4.32814e-16 -2.42032e-15 + -8.46545e-16 2.08167e-16 5.46811e-15 -4.85723e-16 Row 16 - 3.88003e-01 3.67761e-16 8.32667e-17 4.20473e-01 -1.04083e-16 7.45931e-17 7.23380e-16 -5.18682e-16 - -4.90059e-16 1.85559e-16 -6.39674e-02 + 3.88002e-01 6.24500e-17 -3.34802e-16 4.20473e-01 1.59595e-16 -3.26128e-16 1.35308e-16 3.98119e-16 + -2.21177e-16 2.79804e-16 -6.39675e-02 Row 17 - 3.88003e-01 -1.04083e-16 -1.94289e-16 4.20473e-01 -2.27249e-16 6.29705e-16 2.74086e-16 -6.39674e-02 - -3.20056e-16 -8.06646e-17 + 3.88002e-01 -1.12757e-16 1.38778e-17 4.20473e-01 -2.27249e-16 2.91434e-16 -3.51282e-16 -6.39675e-02 + -8.89046e-16 1.04083e-17 Row 18 - 3.88003e-01 -8.50015e-17 5.55112e-17 4.20473e-01 3.80338e-16 -6.39674e-02 1.97758e-16 2.19443e-16 - -8.46545e-16 + 3.88002e-01 -3.27863e-16 8.15320e-17 4.20473e-01 2.52836e-16 -6.39675e-02 -1.14665e-15 5.09141e-16 + 6.24500e-17 Row 19 - 7.68029e-01 7.97973e-17 -8.32667e-17 2.53270e-16 5.03070e-16 9.54098e-17 2.15085e-16 -3.92224e-02 + 7.68029e-01 -3.46945e-17 -5.75928e-16 -2.07213e-15 1.31839e-16 -7.94503e-16 3.80588e-16 -3.92223e-02 Row 20 - 7.68029e-01 -7.33788e-16 8.69530e-16 -2.32453e-16 -3.92224e-02 -3.41741e-16 -4.83988e-16 + 7.68029e-01 9.88792e-17 -4.53197e-16 2.91434e-16 -3.92223e-02 -9.94430e-16 -5.89806e-16 Row 21 - 7.68029e-01 6.40113e-16 -3.92224e-02 7.28584e-17 9.88792e-16 -1.18482e-15 + 7.68029e-01 -4.63605e-16 -3.92223e-02 4.16334e-17 7.92335e-16 3.29597e-17 Row 22 - 1.45535e+00 2.61943e-16 3.10516e-16 2.59965e-15 2.70617e-16 + 1.45535e+00 1.12757e-16 -1.17961e-16 2.56748e-15 -1.00614e-16 Row 23 - 1.40881e+00 -2.08167e-16 2.11636e-16 2.70617e-16 + 1.40881e+00 -5.20417e-17 3.46945e-17 -3.33067e-16 Row 24 - 1.40881e+00 -2.77556e-17 5.27356e-16 + 1.40881e+00 3.05311e-16 2.84495e-16 Row 25 - 1.45535e+00 3.04353e-17 + 1.45535e+00 3.06929e-17 Row 26 1.40881e+00 #------------------------------------------------------------------------ @@ -95,84 +95,84 @@ Row 26 # columns 26 #------------------------------------------------------------------------ Row 1 - -3.31972e-01 -7.79028e-01 7.14816e-04 1.18601e-03 2.55992e-04 6.52117e-04 1.08206e-03 2.33033e-04 - 1.28840e-06 -4.54117e-04 -2.04375e-03 -6.71053e-06 -1.23501e-03 -5.55607e-01 -4.17914e-01 -2.74459e-04 - -4.55894e-04 -9.72065e-05 -3.70140e-04 -6.13947e-04 -1.32724e-04 3.16157e-07 -1.41443e-04 -6.41178e-04 - -1.66939e-06 -3.87212e-04 + -3.31973e-01 -7.79028e-01 7.14820e-04 1.18605e-03 2.55953e-04 6.52114e-04 1.08200e-03 2.33122e-04 + 1.29060e-06 -4.54077e-04 -2.04377e-03 -6.65949e-06 -1.23499e-03 -5.55607e-01 -4.17915e-01 -2.74471e-04 + -4.55962e-04 -9.71044e-05 -3.70128e-04 -6.13802e-04 -1.32976e-04 3.03279e-07 -1.41355e-04 -6.41200e-04 + -1.56402e-06 -3.87188e-04 Row 2 - 8.97124e-01 4.13300e-04 6.86166e-04 1.47246e-04 7.09641e-04 1.17531e-03 2.58552e-04 1.75433e-06 - -6.22688e-04 -2.76647e-03 -9.22459e-06 -1.67368e-03 -4.17914e-01 9.78582e-02 -8.06321e-04 -1.33802e-03 - -2.88550e-04 -9.84118e-04 -1.63254e-03 -3.52887e-04 2.08197e-06 -1.13650e-03 -5.12933e-03 -1.07336e-05 - -3.09869e-03 + 8.97123e-01 4.13307e-04 6.86256e-04 1.47125e-04 7.09644e-04 1.17520e-03 2.58861e-04 1.77154e-06 + -6.22558e-04 -2.76649e-03 -9.13822e-06 -1.67365e-03 -4.17915e-01 9.78578e-02 -8.06321e-04 -1.33809e-03 + -2.88399e-04 -9.84176e-04 -1.63254e-03 -3.52931e-04 2.06956e-06 -1.13641e-03 -5.12939e-03 -1.06781e-05 + -3.09870e-03 Row 3 - 3.87997e-01 1.40062e-04 6.34089e-04 4.20466e-01 1.25483e-04 5.71666e-04 -3.25354e-04 -1.17980e-03 - -2.58013e-04 9.05122e-08 6.39657e-02 2.74459e-04 8.06321e-04 -4.12849e-02 8.86212e-05 3.86770e-04 - -1.32862e-02 -1.30746e-05 -5.42741e-05 -7.55665e-04 -2.76819e-05 -1.60987e-06 7.93546e-09 -1.77600e-01 + 3.87997e-01 1.40071e-04 6.34090e-04 4.20466e-01 1.25460e-04 5.71676e-04 -3.25348e-04 -1.17981e-03 + -2.58009e-04 -5.95575e-09 6.39657e-02 2.74471e-04 8.06321e-04 -4.12847e-02 8.85830e-05 3.86774e-04 + -1.32862e-02 -1.30073e-05 -5.42821e-05 -7.55635e-04 -2.76787e-05 -1.63821e-06 1.37450e-08 -1.77600e-01 Row 4 - 3.88000e-01 3.82956e-04 1.25448e-04 4.20468e-01 3.45051e-04 2.70808e-04 -7.11923e-04 6.39647e-02 - -4.68990e-04 -2.58010e-04 4.55894e-04 1.33802e-03 8.86212e-05 -4.12828e-02 2.34402e-04 -1.30004e-05 - -1.32865e-02 -3.30227e-05 6.24888e-04 -1.55625e-05 -1.77599e-01 -1.08234e-03 -1.59499e-06 + 3.88000e-01 3.82960e-04 1.25456e-04 4.20468e-01 3.45064e-04 2.70768e-04 -7.11915e-04 6.39648e-02 + -4.68991e-04 -2.58007e-04 4.55962e-04 1.33809e-03 8.85830e-05 -4.12828e-02 2.34388e-04 -1.29967e-05 + -1.32864e-02 -3.30261e-05 6.24881e-04 -1.56033e-05 -1.77599e-01 -1.08231e-03 -1.63538e-06 Row 5 - 3.87995e-01 5.71685e-04 3.45096e-04 4.20465e-01 5.62924e-05 6.39661e-02 -7.11918e-04 9.75468e-05 - -1.17979e-03 9.72065e-05 2.88550e-04 3.86770e-04 2.34402e-04 -4.12859e-02 -5.43036e-05 -3.31051e-05 - -1.32860e-02 1.39674e-04 -1.77601e-01 -1.56255e-05 2.41914e-04 -2.77144e-05 + 3.87995e-01 5.71686e-04 3.45081e-04 4.20465e-01 5.63204e-05 6.39662e-02 -7.11924e-04 9.75469e-05 + -1.17981e-03 9.71044e-05 2.88399e-04 3.86774e-04 2.34388e-04 -4.12857e-02 -5.43149e-05 -3.30854e-05 + -1.32861e-02 1.39665e-04 -1.77601e-01 -1.56095e-05 2.41913e-04 -2.76818e-05 Row 6 - 7.68024e-01 1.19285e-04 5.38466e-04 -3.73100e-04 -8.94456e-04 -1.92126e-04 -3.43987e-07 3.92231e-02 - 3.70140e-04 9.84118e-04 -1.32862e-02 -1.30004e-05 -5.43036e-05 1.33536e-01 -1.55736e-04 -6.60403e-04 - -2.46721e-04 1.23777e-03 2.77104e-04 -1.10668e-07 -3.73205e-02 + 7.68024e-01 1.19265e-04 5.38450e-04 -3.73139e-04 -8.94447e-04 -1.92124e-04 -1.06387e-07 3.92231e-02 + 3.70128e-04 9.84176e-04 -1.32862e-02 -1.29967e-05 -5.43149e-05 1.33535e-01 -1.55597e-04 -6.60447e-04 + -2.46734e-04 1.23775e-03 2.77049e-04 -6.77316e-08 -3.73208e-02 Row 7 - 7.68027e-01 3.25302e-04 3.10060e-04 -5.39006e-04 3.92242e-02 -5.37340e-04 -1.92200e-04 6.13947e-04 - 1.63254e-03 -1.30746e-05 -1.32865e-02 -3.31051e-05 -1.55736e-04 1.33532e-01 -4.01356e-04 2.03797e-04 - 7.48369e-04 -3.73229e-02 -3.53085e-04 2.76976e-04 + 7.68027e-01 3.25291e-04 3.10164e-04 -5.39028e-04 3.92242e-02 -5.37336e-04 -1.92190e-04 6.13802e-04 + 1.63254e-03 -1.30073e-05 -1.32864e-02 -3.30854e-05 -1.55597e-04 1.33532e-01 -4.01322e-04 2.03789e-04 + 7.48438e-04 -3.73229e-02 -3.53044e-04 2.77042e-04 Row 8 - 7.68023e-01 6.53687e-05 3.92226e-02 -5.38769e-04 1.13042e-04 -8.94297e-04 1.32724e-04 3.52887e-04 - -5.42741e-05 -3.30227e-05 -1.32860e-02 -6.60403e-04 -4.01356e-04 1.33538e-01 4.59822e-05 -3.73193e-02 - 7.48582e-04 7.95927e-05 1.23788e-03 + 7.68023e-01 6.53007e-05 3.92225e-02 -5.38757e-04 1.13051e-04 -8.94299e-04 1.32976e-04 3.52931e-04 + -5.42821e-05 -3.30261e-05 -1.32861e-02 -6.60447e-04 -4.01322e-04 1.33537e-01 4.60000e-05 -3.73197e-02 + 7.48456e-04 7.96386e-05 1.23776e-03 Row 9 - 1.45534e+00 1.53190e-04 6.95610e-04 -3.65609e-06 -8.39995e-04 3.16157e-07 2.08197e-06 7.55665e-04 - -6.24888e-04 -1.39674e-04 2.46721e-04 -2.03797e-04 -4.59822e-05 -2.96551e-01 -5.05301e-05 -2.09671e-04 - -1.31286e-05 2.55348e-04 + 1.45533e+00 1.53175e-04 6.95612e-04 -3.63981e-06 -8.39996e-04 3.03279e-07 2.06956e-06 7.55635e-04 + -6.24881e-04 -1.39665e-04 2.46734e-04 -2.03789e-04 -4.60000e-05 -2.96551e-01 -5.05264e-05 -2.09649e-04 + -1.31157e-05 2.55314e-04 Row 10 - 1.40881e+00 4.37693e-04 2.65290e-04 7.22287e-04 -1.41443e-04 -1.13650e-03 2.76819e-05 1.55625e-05 - 1.77601e-01 -1.23777e-03 -7.48369e-04 3.73193e-02 -5.05301e-05 1.12402e-01 8.72775e-04 -8.75043e-05 + 1.40881e+00 4.37699e-04 2.65302e-04 7.22291e-04 -1.41355e-04 -1.13641e-03 2.76787e-05 1.56033e-05 + 1.77601e-01 -1.23775e-03 -7.48438e-04 3.73197e-02 -5.05264e-05 1.12402e-01 8.72792e-04 -8.74755e-05 1.44211e-03 Row 11 - 1.40880e+00 -1.20483e-03 1.65486e-04 -6.41178e-04 -5.12933e-03 1.60987e-06 1.77599e-01 1.56255e-05 - -2.77104e-04 3.73229e-02 -7.48582e-04 -2.09671e-04 8.72775e-04 1.12414e-01 3.63226e-04 3.26091e-04 + 1.40880e+00 -1.20485e-03 1.65475e-04 -6.41200e-04 -5.12939e-03 1.63821e-06 1.77599e-01 1.56095e-05 + -2.77049e-04 3.73229e-02 -7.48456e-04 -2.09649e-04 8.72792e-04 1.12414e-01 3.63217e-04 3.26121e-04 Row 12 - 1.45534e+00 -1.93977e-08 -1.66939e-06 -1.07336e-05 -7.93546e-09 1.08234e-03 -2.41914e-04 1.10668e-07 - 3.53085e-04 -7.95927e-05 -1.31286e-05 -8.75043e-05 3.63226e-04 -2.96546e-01 6.31525e-08 + 1.45534e+00 -1.07580e-08 -1.56402e-06 -1.06781e-05 -1.37450e-08 1.08231e-03 -2.41913e-04 6.77316e-08 + 3.53044e-04 -7.96386e-05 -1.31157e-05 -8.74755e-05 3.63217e-04 -2.96546e-01 8.50121e-08 Row 13 - 1.40881e+00 -3.87212e-04 -3.09869e-03 1.77600e-01 1.59499e-06 2.77144e-05 3.73205e-02 -2.76976e-04 - -1.23788e-03 2.55348e-04 1.44211e-03 3.26091e-04 6.31525e-08 1.12406e-01 + 1.40881e+00 -3.87188e-04 -3.09870e-03 1.77600e-01 1.63538e-06 2.76818e-05 3.73208e-02 -2.77042e-04 + -1.23776e-03 2.55314e-04 1.44211e-03 3.26121e-04 8.50121e-08 1.12406e-01 Row 14 - -3.31972e-01 -7.79028e-01 -7.14816e-04 -1.18601e-03 -2.55992e-04 -6.52117e-04 -1.08206e-03 -2.33033e-04 - 1.28840e-06 -4.54117e-04 -2.04375e-03 -6.71053e-06 -1.23501e-03 + -3.31973e-01 -7.79028e-01 -7.14820e-04 -1.18605e-03 -2.55953e-04 -6.52114e-04 -1.08200e-03 -2.33122e-04 + 1.29060e-06 -4.54077e-04 -2.04377e-03 -6.65949e-06 -1.23499e-03 Row 15 - 8.97124e-01 -4.13300e-04 -6.86166e-04 -1.47246e-04 -7.09641e-04 -1.17531e-03 -2.58552e-04 1.75433e-06 - -6.22688e-04 -2.76647e-03 -9.22459e-06 -1.67368e-03 + 8.97123e-01 -4.13307e-04 -6.86256e-04 -1.47125e-04 -7.09644e-04 -1.17520e-03 -2.58861e-04 1.77154e-06 + -6.22558e-04 -2.76649e-03 -9.13822e-06 -1.67365e-03 Row 16 - 3.87997e-01 1.40062e-04 6.34089e-04 4.20466e-01 1.25483e-04 5.71666e-04 3.25354e-04 1.17980e-03 - 2.58013e-04 -9.05122e-08 -6.39657e-02 + 3.87997e-01 1.40071e-04 6.34090e-04 4.20466e-01 1.25460e-04 5.71676e-04 3.25348e-04 1.17981e-03 + 2.58009e-04 5.95575e-09 -6.39657e-02 Row 17 - 3.88000e-01 3.82956e-04 1.25448e-04 4.20468e-01 3.45051e-04 -2.70808e-04 7.11923e-04 -6.39647e-02 - 4.68990e-04 2.58010e-04 + 3.88000e-01 3.82960e-04 1.25456e-04 4.20468e-01 3.45064e-04 -2.70768e-04 7.11915e-04 -6.39648e-02 + 4.68991e-04 2.58007e-04 Row 18 - 3.87995e-01 5.71685e-04 3.45096e-04 4.20465e-01 -5.62924e-05 -6.39661e-02 7.11918e-04 -9.75468e-05 - 1.17979e-03 + 3.87995e-01 5.71686e-04 3.45081e-04 4.20465e-01 -5.63204e-05 -6.39662e-02 7.11924e-04 -9.75469e-05 + 1.17981e-03 Row 19 - 7.68024e-01 1.19285e-04 5.38466e-04 3.73100e-04 8.94456e-04 1.92126e-04 3.43987e-07 -3.92231e-02 + 7.68024e-01 1.19265e-04 5.38450e-04 3.73139e-04 8.94447e-04 1.92124e-04 1.06387e-07 -3.92231e-02 Row 20 - 7.68027e-01 3.25302e-04 -3.10060e-04 5.39006e-04 -3.92242e-02 5.37340e-04 1.92200e-04 + 7.68027e-01 3.25291e-04 -3.10164e-04 5.39028e-04 -3.92242e-02 5.37336e-04 1.92190e-04 Row 21 - 7.68023e-01 -6.53687e-05 -3.92226e-02 5.38769e-04 -1.13042e-04 8.94297e-04 + 7.68023e-01 -6.53007e-05 -3.92225e-02 5.38757e-04 -1.13051e-04 8.94299e-04 Row 22 - 1.45534e+00 1.53190e-04 6.95610e-04 -3.65609e-06 -8.39995e-04 + 1.45533e+00 1.53175e-04 6.95612e-04 -3.63981e-06 -8.39996e-04 Row 23 - 1.40881e+00 4.37693e-04 2.65290e-04 7.22287e-04 + 1.40881e+00 4.37699e-04 2.65302e-04 7.22291e-04 Row 24 - 1.40880e+00 -1.20483e-03 1.65486e-04 + 1.40880e+00 -1.20485e-03 1.65475e-04 Row 25 - 1.45534e+00 -1.93977e-08 + 1.45534e+00 -1.07580e-08 Row 26 1.40881e+00 diff --git a/tests/02_NAO_Gamma/md_out_hk_spin2/result.ref b/tests/02_NAO_Gamma/md_out_hk_spin2/result.ref index 4a8cc1a5b60..83ae4917525 100644 --- a/tests/02_NAO_Gamma/md_out_hk_spin2/result.ref +++ b/tests/02_NAO_Gamma/md_out_hk_spin2/result.ref @@ -1,7 +1,7 @@ -etotref -196.6304397731159 -etotperatomref -98.3152198866 +etotref -196.6304486309941 +etotperatomref -98.3152243155 totalforceref 0.717564 -totalstressref 1315.352680 +totalstressref 1315.348116 CompareH1_pass 0 CompareH2_pass 0 CompareS_pass 0 diff --git a/tests/02_NAO_Gamma/md_out_hk_syns/hk_nao.txt.ref b/tests/02_NAO_Gamma/md_out_hk_syns/hk_nao.txt.ref index 2b21e72d566..af0ed355fe7 100644 --- a/tests/02_NAO_Gamma/md_out_hk_syns/hk_nao.txt.ref +++ b/tests/02_NAO_Gamma/md_out_hk_syns/hk_nao.txt.ref @@ -6,85 +6,85 @@ # columns 26 #------------------------------------------------------------------------ Row 1 - -3.31964e-01 -7.79031e-01 -3.88578e-16 8.88178e-16 1.11022e-16 -1.11022e-16 3.33067e-16 -2.22045e-16 - -1.11634e-15 6.93889e-17 1.94289e-16 2.22411e-16 1.94289e-16 -5.55603e-01 -4.17914e-01 -2.22045e-16 - 4.09395e-16 -1.11022e-16 3.94650e-16 -8.58688e-17 -6.99094e-16 1.31213e-15 1.24900e-16 -6.80012e-16 - 6.00266e-16 4.99600e-16 + -3.31965e-01 -7.79032e-01 8.88178e-16 -6.66134e-16 6.93889e-16 -4.44089e-16 3.33067e-16 4.99600e-16 + -2.09274e-16 2.77556e-17 0.00000e+00 1.24766e-15 8.32667e-16 -5.55603e-01 -4.17916e-01 3.50414e-16 + -5.72459e-16 -3.53884e-16 -2.44596e-16 -2.21177e-16 -2.86229e-17 1.00271e-15 -1.80411e-16 -9.71445e-17 + -2.33843e-16 -5.13478e-16 Row 2 - 8.97102e-01 -1.24900e-16 4.71845e-16 1.24900e-16 8.32667e-17 6.66134e-16 8.88178e-16 -1.07139e-15 - -1.31839e-16 6.17562e-16 -2.25582e-16 -6.93889e-17 -4.17914e-01 9.78300e-02 4.99167e-16 1.25811e-15 - -1.09721e-16 -7.42462e-16 5.20417e-17 -9.36751e-17 1.98278e-15 2.56739e-16 4.85723e-17 1.08715e-15 - -1.04777e-15 + 8.97099e-01 9.71445e-17 1.38778e-17 6.93889e-16 0.00000e+00 -2.22045e-16 4.44089e-16 -7.72954e-16 + -1.38778e-17 -3.46945e-16 1.14965e-15 1.36696e-15 -4.17916e-01 9.78287e-02 1.42421e-15 -1.52656e-16 + -2.08167e-16 1.39125e-15 -2.29330e-15 -1.38778e-15 9.84842e-16 -6.52256e-16 -4.30211e-16 -3.70046e-16 + -9.64506e-16 Row 3 - 3.88003e-01 -2.08167e-16 -2.18575e-16 4.20473e-01 4.99600e-16 1.31839e-16 4.71845e-16 -2.77556e-16 - -4.99600e-16 1.17725e-16 6.39674e-02 -2.77556e-16 7.77156e-16 -4.12889e-02 -7.28584e-17 1.04083e-17 - -1.32845e-02 4.33681e-18 4.07660e-17 -2.08167e-17 4.68375e-17 -3.29597e-17 4.11676e-18 -1.77608e-01 + 3.88002e-01 -2.98372e-16 1.21431e-16 4.20473e-01 -1.38778e-16 -3.46945e-17 -6.38378e-16 4.71845e-16 + -2.49800e-16 8.66627e-17 6.39676e-02 4.71845e-16 1.49880e-15 -4.12885e-02 -8.15320e-17 -1.35308e-16 + -1.32847e-02 6.07153e-18 7.45931e-17 3.36536e-16 1.73472e-17 5.55112e-17 -2.39025e-17 -1.77608e-01 Row 4 - 3.88003e-01 -4.16334e-17 2.91434e-16 4.20473e-01 -1.31839e-16 2.77556e-17 2.77556e-17 6.39674e-02 - 3.60822e-16 -3.33067e-16 2.35922e-16 5.27356e-16 -6.93889e-18 -4.12889e-02 7.45931e-17 9.71445e-17 - -1.32845e-02 -4.85723e-17 -5.03070e-17 -1.12757e-16 -1.77608e-01 9.71445e-17 -4.16334e-17 + 3.88002e-01 -4.05925e-16 -6.03684e-16 4.20473e-01 2.08167e-17 0.00000e+00 1.11022e-16 6.39676e-02 + 1.94289e-16 8.32667e-17 -9.71445e-17 -2.49800e-16 -3.98986e-17 -4.12885e-02 3.12250e-17 6.50521e-17 + -1.32847e-02 8.50015e-17 2.25514e-17 2.61943e-16 -1.77608e-01 3.81639e-17 -2.06432e-16 Row 5 - 3.88003e-01 -2.15106e-16 -1.17961e-16 4.20473e-01 -2.22045e-16 6.39674e-02 -2.77556e-17 -9.15934e-16 - -5.82867e-16 -8.60423e-16 -3.05311e-16 -2.94903e-17 -2.42861e-17 -4.12889e-02 3.90313e-17 -4.85723e-17 - -1.32845e-02 2.42861e-17 -1.77608e-01 -1.49186e-16 5.55112e-17 2.25514e-16 + 3.88002e-01 -6.93889e-17 -4.16334e-17 4.20473e-01 1.38778e-16 6.39676e-02 2.49800e-16 5.55112e-17 + 1.94289e-16 5.82867e-16 2.77556e-17 -7.97973e-17 2.08167e-17 -4.12885e-02 -5.46438e-17 9.97466e-17 + -1.32847e-02 -3.64292e-17 -1.77608e-01 1.66533e-16 -1.14492e-16 4.16334e-17 Row 6 - 7.68029e-01 7.84095e-16 2.49800e-16 1.94289e-15 1.66533e-16 3.33067e-16 1.82932e-17 3.92224e-02 - 3.60822e-16 2.22045e-16 -1.32845e-02 6.24500e-17 1.00614e-16 1.33549e-01 -9.10730e-17 3.98986e-17 - 6.93889e-18 1.80411e-16 7.63278e-17 1.18341e-17 -3.73234e-02 + 7.68029e-01 7.07767e-16 1.87350e-16 -3.83027e-15 -3.60822e-16 -1.13798e-15 1.74472e-16 3.92223e-02 + 0.00000e+00 4.99600e-16 -1.32847e-02 8.32667e-17 -5.55112e-17 1.33548e-01 9.28077e-17 -2.51535e-17 + 2.56739e-16 -4.51028e-17 -6.59195e-17 3.62838e-17 -3.73237e-02 Row 7 - 7.68029e-01 -4.23273e-16 2.77556e-16 -1.38778e-16 3.92224e-02 -8.32667e-16 3.05311e-16 1.52656e-16 - -1.44329e-15 5.89806e-17 -1.32845e-02 0.00000e+00 -2.68882e-17 1.33549e-01 3.12250e-17 -1.17961e-16 - 6.24500e-17 -3.73234e-02 2.08167e-17 1.38778e-17 + 7.68029e-01 -5.55112e-16 -2.22045e-16 5.55112e-17 3.92223e-02 4.99600e-16 -9.99201e-16 3.60822e-16 + -1.66533e-16 -2.08167e-17 -1.32847e-02 6.59195e-17 6.67869e-17 1.33548e-01 -1.04951e-16 -3.12250e-17 + -4.16334e-17 -3.73237e-02 1.45717e-16 5.89806e-17 Row 8 - 7.68029e-01 1.11022e-16 3.92224e-02 -2.22045e-16 1.66533e-16 -9.43690e-16 -4.16334e-16 -1.55431e-15 - -3.46945e-17 2.08167e-17 -1.32845e-02 5.98480e-17 2.60209e-17 1.33549e-01 -6.93889e-18 -3.73234e-02 - 5.89806e-17 9.71445e-17 1.24900e-16 + 7.68029e-01 5.55112e-16 3.92223e-02 -1.94289e-16 -3.33067e-16 -1.94289e-16 9.71445e-17 0.00000e+00 + -8.32667e-17 1.04083e-17 -1.32847e-02 -6.85216e-17 5.11743e-17 1.33548e-01 -1.00614e-16 -3.73237e-02 + 1.07553e-16 -1.42247e-16 -1.49186e-16 Row 9 - 1.45535e+00 2.77556e-17 4.16334e-17 -3.70272e-16 8.32667e-17 -1.09877e-15 -1.44173e-15 1.56125e-16 - -2.77556e-17 2.42861e-17 1.81279e-16 -4.51028e-17 3.59955e-17 -2.96562e-01 1.94289e-16 -1.38778e-17 - -6.60954e-18 3.60822e-16 + 1.45535e+00 -3.95517e-16 -3.12250e-16 4.40251e-16 -5.55112e-17 -4.54079e-16 -1.02562e-15 9.02056e-17 + 1.21431e-17 -9.54098e-17 -8.67362e-18 5.59448e-17 -2.51535e-17 -2.96562e-01 -1.17961e-16 -1.45717e-16 + -7.50115e-17 -1.38778e-16 Row 10 - 1.40881e+00 -1.96024e-16 4.16334e-17 -4.57967e-16 8.18789e-16 -1.15186e-15 -3.46945e-18 3.81639e-17 - 1.77608e-01 -3.38271e-17 -2.60209e-17 3.73234e-02 -2.44596e-16 1.12412e-01 -1.04083e-16 -5.49040e-16 - 1.11022e-16 + 1.40881e+00 -5.55112e-17 -1.66533e-16 6.24500e-17 1.52656e-16 7.21645e-16 -1.07553e-16 1.14492e-16 + 1.77608e-01 5.89806e-17 4.42354e-17 3.73237e-02 6.28837e-17 1.12412e-01 -3.19189e-16 2.52402e-16 + 2.91434e-16 Row 11 - 1.40881e+00 7.07767e-16 -1.02349e-16 2.28983e-16 0.00000e+00 -1.49186e-16 1.77608e-01 -4.51028e-17 - -4.85723e-17 3.73234e-02 -1.17961e-16 8.67362e-18 -9.71445e-17 1.12412e-01 1.87350e-16 -2.98372e-16 + 1.40881e+00 -1.38778e-16 1.63064e-16 7.63278e-17 6.52256e-16 6.93889e-18 1.77608e-01 1.49186e-16 + 7.11237e-17 3.73237e-02 2.25514e-17 -1.51788e-17 -1.45717e-16 1.12412e-01 -1.56125e-17 -1.45717e-16 Row 12 - 1.45535e+00 4.37652e-17 4.28160e-17 -3.63013e-16 -1.57203e-18 1.21431e-16 1.66533e-16 1.25156e-17 - 5.46438e-17 1.39645e-16 -9.96200e-17 2.08167e-16 3.46945e-16 -2.96562e-01 -6.43394e-18 + 1.45535e+00 3.66804e-17 9.68102e-16 1.74798e-15 1.57097e-17 1.49186e-16 -2.42861e-16 2.97226e-17 + 8.67362e-18 -9.80119e-17 -5.20558e-17 -2.63678e-16 2.22045e-16 -2.96562e-01 -2.17065e-17 Row 13 - 1.40881e+00 -3.19189e-16 1.04083e-15 1.77608e-01 5.89806e-17 -2.42861e-17 3.73234e-02 2.08167e-17 - 3.64292e-17 -1.67401e-16 1.04083e-16 1.38778e-16 8.75060e-18 1.12412e-01 + 1.40881e+00 1.70003e-16 4.16334e-16 1.77608e-01 1.04083e-17 2.77556e-17 3.73237e-02 -2.42861e-17 + 1.64799e-17 -1.17094e-16 -1.38778e-16 -5.55112e-16 -3.89194e-17 1.12412e-01 Row 14 - -3.31964e-01 -7.79031e-01 2.11094e-16 6.60062e-16 8.35920e-17 5.36030e-16 9.10730e-16 -1.47451e-16 - 1.66886e-15 -2.98372e-16 -6.31439e-16 1.43386e-15 -6.93889e-17 + -3.31965e-01 -7.79032e-01 1.07325e-15 1.05656e-16 4.15249e-16 2.27249e-16 1.17614e-15 9.99201e-16 + 1.12721e-15 -1.04083e-16 -4.64906e-16 -1.32218e-16 -2.42861e-16 Row 15 - 8.97102e-01 8.01442e-16 -9.08995e-16 -2.74086e-16 7.02563e-16 -1.98626e-16 -8.34402e-16 1.57633e-15 - 3.33067e-16 -6.38378e-16 7.56907e-16 -2.91434e-16 + 8.97099e-01 1.35308e-16 4.96131e-16 3.50414e-16 6.41848e-16 2.23779e-16 -4.86590e-16 1.02756e-15 + -1.24900e-16 -1.38778e-16 -4.75609e-16 -7.91034e-16 Row 16 - 3.88003e-01 -1.90820e-16 -3.45210e-16 4.20473e-01 6.07153e-17 -7.28584e-17 -7.32053e-16 -7.02563e-17 - 2.75821e-16 5.18808e-17 -6.39674e-02 + 3.88002e-01 7.28584e-17 1.83881e-16 4.20473e-01 1.35308e-16 1.37043e-16 3.23526e-16 3.13985e-16 + -9.10730e-17 2.67738e-17 -6.39676e-02 Row 17 - 3.88003e-01 1.04083e-17 -2.56739e-16 4.20473e-01 9.19403e-17 -1.91253e-16 -3.07046e-16 -6.39674e-02 - 2.44596e-16 -7.54605e-17 + 3.88002e-01 8.67362e-17 1.90820e-16 4.20473e-01 -1.21431e-17 1.56559e-16 -4.75314e-16 -6.39676e-02 + 1.64799e-16 -5.76796e-16 Row 18 - 3.88003e-01 -2.18575e-16 1.50921e-16 4.20473e-01 -3.06612e-16 -6.39674e-02 -2.94903e-17 -5.57714e-16 - -2.24647e-16 + 3.88002e-01 -3.29597e-17 -1.83881e-16 4.20473e-01 1.42681e-16 -6.39676e-02 -2.09902e-16 -1.96024e-16 + 1.32706e-16 Row 19 - 7.68029e-01 -8.84709e-17 9.54098e-17 4.46691e-16 2.93168e-16 4.96131e-16 1.49541e-16 -3.92224e-02 + 7.68029e-01 6.76542e-17 1.97758e-16 -8.98587e-16 -4.66641e-16 -3.24393e-16 6.60470e-17 -3.92223e-02 Row 20 - 7.68029e-01 -2.27249e-16 6.31006e-16 -9.07260e-16 -3.92224e-02 4.20670e-16 4.25007e-16 + 7.68029e-01 -3.55618e-16 -1.06339e-15 -8.58688e-16 -3.92223e-02 1.95156e-17 1.04083e-16 Row 21 - 7.68029e-01 2.59775e-16 -3.92224e-02 -7.54605e-16 -8.92082e-16 4.51028e-17 + 7.68029e-01 -5.89372e-16 -3.92223e-02 -1.24206e-15 -6.58761e-16 2.60209e-17 Row 22 - 1.45535e+00 -2.98372e-16 2.42861e-17 1.51048e-16 -1.14492e-16 + 1.45535e+00 1.33574e-16 1.90820e-17 -2.26060e-16 -3.40006e-16 Row 23 - 1.40881e+00 1.28370e-16 -3.81639e-17 -4.85723e-17 + 1.40881e+00 2.46331e-16 9.36751e-17 -5.20417e-17 Row 24 - 1.40881e+00 -2.15106e-16 -2.63678e-16 + 1.40881e+00 3.46945e-18 1.28370e-16 Row 25 - 1.45535e+00 -6.76992e-17 + 1.45535e+00 -8.18244e-17 Row 26 1.40881e+00 #------------------------------------------------------------------------ @@ -95,84 +95,84 @@ Row 26 # columns 26 #------------------------------------------------------------------------ Row 1 - -3.31972e-01 -7.79028e-01 7.14815e-04 1.18601e-03 2.55992e-04 6.52116e-04 1.08206e-03 2.33033e-04 - 1.28838e-06 -4.54117e-04 -2.04375e-03 -6.71044e-06 -1.23501e-03 -5.55607e-01 -4.17914e-01 -2.74459e-04 - -4.55894e-04 -9.72064e-05 -3.70140e-04 -6.13947e-04 -1.32724e-04 3.16152e-07 -1.41443e-04 -6.41178e-04 - -1.66937e-06 -3.87211e-04 + -3.31973e-01 -7.79028e-01 7.14820e-04 1.18605e-03 2.55953e-04 6.52114e-04 1.08200e-03 2.33122e-04 + 1.29058e-06 -4.54077e-04 -2.04377e-03 -6.65939e-06 -1.23499e-03 -5.55607e-01 -4.17915e-01 -2.74471e-04 + -4.55961e-04 -9.71044e-05 -3.70128e-04 -6.13802e-04 -1.32976e-04 3.03274e-07 -1.41355e-04 -6.41200e-04 + -1.56400e-06 -3.87188e-04 Row 2 - 8.97124e-01 4.13299e-04 6.86166e-04 1.47246e-04 7.09641e-04 1.17530e-03 2.58552e-04 1.75433e-06 - -6.22688e-04 -2.76647e-03 -9.22457e-06 -1.67368e-03 -4.17914e-01 9.78582e-02 -8.06321e-04 -1.33802e-03 - -2.88550e-04 -9.84117e-04 -1.63254e-03 -3.52887e-04 2.08194e-06 -1.13650e-03 -5.12933e-03 -1.07335e-05 - -3.09869e-03 + 8.97123e-01 4.13306e-04 6.86255e-04 1.47125e-04 7.09643e-04 1.17520e-03 2.58861e-04 1.77153e-06 + -6.22558e-04 -2.76649e-03 -9.13820e-06 -1.67365e-03 -4.17915e-01 9.78578e-02 -8.06321e-04 -1.33809e-03 + -2.88399e-04 -9.84175e-04 -1.63254e-03 -3.52931e-04 2.06953e-06 -1.13641e-03 -5.12939e-03 -1.06780e-05 + -3.09870e-03 Row 3 - 3.87997e-01 1.40062e-04 6.34089e-04 4.20466e-01 1.25482e-04 5.71666e-04 -3.25354e-04 -1.17980e-03 - -2.58013e-04 9.05124e-08 6.39657e-02 2.74459e-04 8.06321e-04 -4.12849e-02 8.86212e-05 3.86770e-04 - -1.32862e-02 -1.30746e-05 -5.42741e-05 -7.55665e-04 -2.76819e-05 -1.60987e-06 7.93538e-09 -1.77600e-01 + 3.87997e-01 1.40071e-04 6.34090e-04 4.20466e-01 1.25460e-04 5.71676e-04 -3.25348e-04 -1.17981e-03 + -2.58009e-04 -5.95554e-09 6.39658e-02 2.74471e-04 8.06321e-04 -4.12847e-02 8.85830e-05 3.86774e-04 + -1.32862e-02 -1.30073e-05 -5.42821e-05 -7.55635e-04 -2.76786e-05 -1.63821e-06 1.37449e-08 -1.77600e-01 Row 4 - 3.88000e-01 3.82956e-04 1.25448e-04 4.20468e-01 3.45051e-04 2.70808e-04 -7.11922e-04 6.39648e-02 - -4.68990e-04 -2.58010e-04 4.55894e-04 1.33802e-03 8.86212e-05 -4.12828e-02 2.34402e-04 -1.30004e-05 - -1.32865e-02 -3.30227e-05 6.24888e-04 -1.55625e-05 -1.77599e-01 -1.08234e-03 -1.59499e-06 + 3.88000e-01 3.82960e-04 1.25456e-04 4.20468e-01 3.45064e-04 2.70768e-04 -7.11915e-04 6.39648e-02 + -4.68991e-04 -2.58007e-04 4.55961e-04 1.33809e-03 8.85830e-05 -4.12828e-02 2.34388e-04 -1.29967e-05 + -1.32864e-02 -3.30261e-05 6.24881e-04 -1.56033e-05 -1.77599e-01 -1.08231e-03 -1.63537e-06 Row 5 - 3.87995e-01 5.71685e-04 3.45096e-04 4.20465e-01 5.62924e-05 6.39661e-02 -7.11918e-04 9.75467e-05 - -1.17979e-03 9.72064e-05 2.88550e-04 3.86770e-04 2.34402e-04 -4.12859e-02 -5.43036e-05 -3.31051e-05 - -1.32860e-02 1.39674e-04 -1.77601e-01 -1.56254e-05 2.41913e-04 -2.77144e-05 + 3.87995e-01 5.71686e-04 3.45081e-04 4.20465e-01 5.63203e-05 6.39662e-02 -7.11924e-04 9.75468e-05 + -1.17981e-03 9.71044e-05 2.88399e-04 3.86774e-04 2.34388e-04 -4.12857e-02 -5.43149e-05 -3.30855e-05 + -1.32861e-02 1.39665e-04 -1.77601e-01 -1.56095e-05 2.41913e-04 -2.76817e-05 Row 6 - 7.68024e-01 1.19285e-04 5.38466e-04 -3.73100e-04 -8.94455e-04 -1.92126e-04 -3.43987e-07 3.92232e-02 - 3.70140e-04 9.84117e-04 -1.32862e-02 -1.30004e-05 -5.43036e-05 1.33536e-01 -1.55736e-04 -6.60403e-04 - -2.46721e-04 1.23777e-03 2.77104e-04 -1.10668e-07 -3.73205e-02 + 7.68024e-01 1.19265e-04 5.38450e-04 -3.73138e-04 -8.94447e-04 -1.92124e-04 -1.06387e-07 3.92231e-02 + 3.70128e-04 9.84175e-04 -1.32862e-02 -1.29967e-05 -5.43149e-05 1.33535e-01 -1.55597e-04 -6.60447e-04 + -2.46734e-04 1.23775e-03 2.77049e-04 -6.77317e-08 -3.73208e-02 Row 7 - 7.68027e-01 3.25302e-04 3.10059e-04 -5.39006e-04 3.92242e-02 -5.37339e-04 -1.92200e-04 6.13947e-04 - 1.63254e-03 -1.30746e-05 -1.32865e-02 -3.31051e-05 -1.55736e-04 1.33532e-01 -4.01356e-04 2.03797e-04 - 7.48369e-04 -3.73229e-02 -3.53085e-04 2.76976e-04 + 7.68027e-01 3.25291e-04 3.10164e-04 -5.39028e-04 3.92242e-02 -5.37336e-04 -1.92190e-04 6.13802e-04 + 1.63254e-03 -1.30073e-05 -1.32864e-02 -3.30855e-05 -1.55597e-04 1.33532e-01 -4.01322e-04 2.03789e-04 + 7.48438e-04 -3.73229e-02 -3.53044e-04 2.77042e-04 Row 8 - 7.68023e-01 6.53686e-05 3.92227e-02 -5.38768e-04 1.13042e-04 -8.94297e-04 1.32724e-04 3.52887e-04 - -5.42741e-05 -3.30227e-05 -1.32860e-02 -6.60403e-04 -4.01356e-04 1.33538e-01 4.59822e-05 -3.73193e-02 - 7.48582e-04 7.95927e-05 1.23788e-03 + 7.68023e-01 6.53006e-05 3.92226e-02 -5.38757e-04 1.13051e-04 -8.94299e-04 1.32976e-04 3.52931e-04 + -5.42821e-05 -3.30261e-05 -1.32861e-02 -6.60447e-04 -4.01322e-04 1.33537e-01 4.60000e-05 -3.73197e-02 + 7.48456e-04 7.96386e-05 1.23776e-03 Row 9 - 1.45534e+00 1.53190e-04 6.95610e-04 -3.65605e-06 -8.39995e-04 3.16152e-07 2.08194e-06 7.55665e-04 - -6.24888e-04 -1.39674e-04 2.46721e-04 -2.03797e-04 -4.59822e-05 -2.96551e-01 -5.05300e-05 -2.09671e-04 - -1.31286e-05 2.55347e-04 + 1.45533e+00 1.53175e-04 6.95612e-04 -3.63977e-06 -8.39996e-04 3.03274e-07 2.06953e-06 7.55635e-04 + -6.24881e-04 -1.39665e-04 2.46734e-04 -2.03789e-04 -4.60000e-05 -2.96551e-01 -5.05263e-05 -2.09648e-04 + -1.31157e-05 2.55313e-04 Row 10 - 1.40881e+00 4.37693e-04 2.65290e-04 7.22287e-04 -1.41443e-04 -1.13650e-03 2.76819e-05 1.55625e-05 - 1.77601e-01 -1.23777e-03 -7.48369e-04 3.73193e-02 -5.05300e-05 1.12402e-01 8.72775e-04 -8.75043e-05 + 1.40881e+00 4.37699e-04 2.65302e-04 7.22291e-04 -1.41355e-04 -1.13641e-03 2.76786e-05 1.56033e-05 + 1.77601e-01 -1.23775e-03 -7.48438e-04 3.73197e-02 -5.05263e-05 1.12402e-01 8.72792e-04 -8.74754e-05 1.44211e-03 Row 11 - 1.40880e+00 -1.20483e-03 1.65486e-04 -6.41178e-04 -5.12933e-03 1.60987e-06 1.77599e-01 1.56254e-05 - -2.77104e-04 3.73229e-02 -7.48582e-04 -2.09671e-04 8.72775e-04 1.12414e-01 3.63226e-04 3.26091e-04 + 1.40880e+00 -1.20485e-03 1.65475e-04 -6.41200e-04 -5.12939e-03 1.63821e-06 1.77599e-01 1.56095e-05 + -2.77049e-04 3.73229e-02 -7.48456e-04 -2.09648e-04 8.72792e-04 1.12414e-01 3.63217e-04 3.26121e-04 Row 12 - 1.45534e+00 -1.93978e-08 -1.66937e-06 -1.07335e-05 -7.93538e-09 1.08234e-03 -2.41913e-04 1.10668e-07 - 3.53085e-04 -7.95927e-05 -1.31286e-05 -8.75043e-05 3.63226e-04 -2.96546e-01 6.31528e-08 + 1.45534e+00 -1.07581e-08 -1.56400e-06 -1.06780e-05 -1.37449e-08 1.08231e-03 -2.41913e-04 6.77317e-08 + 3.53044e-04 -7.96386e-05 -1.31157e-05 -8.74754e-05 3.63217e-04 -2.96546e-01 8.50124e-08 Row 13 - 1.40881e+00 -3.87211e-04 -3.09869e-03 1.77600e-01 1.59499e-06 2.77144e-05 3.73205e-02 -2.76976e-04 - -1.23788e-03 2.55347e-04 1.44211e-03 3.26091e-04 6.31528e-08 1.12406e-01 + 1.40881e+00 -3.87188e-04 -3.09870e-03 1.77600e-01 1.63537e-06 2.76817e-05 3.73208e-02 -2.77042e-04 + -1.23776e-03 2.55313e-04 1.44211e-03 3.26121e-04 8.50124e-08 1.12406e-01 Row 14 - -3.31972e-01 -7.79028e-01 -7.14815e-04 -1.18601e-03 -2.55992e-04 -6.52116e-04 -1.08206e-03 -2.33033e-04 - 1.28838e-06 -4.54117e-04 -2.04375e-03 -6.71044e-06 -1.23501e-03 + -3.31973e-01 -7.79028e-01 -7.14820e-04 -1.18605e-03 -2.55953e-04 -6.52114e-04 -1.08200e-03 -2.33122e-04 + 1.29058e-06 -4.54077e-04 -2.04377e-03 -6.65939e-06 -1.23499e-03 Row 15 - 8.97124e-01 -4.13299e-04 -6.86166e-04 -1.47246e-04 -7.09641e-04 -1.17530e-03 -2.58552e-04 1.75433e-06 - -6.22688e-04 -2.76647e-03 -9.22457e-06 -1.67368e-03 + 8.97123e-01 -4.13306e-04 -6.86255e-04 -1.47125e-04 -7.09643e-04 -1.17520e-03 -2.58861e-04 1.77153e-06 + -6.22558e-04 -2.76649e-03 -9.13820e-06 -1.67365e-03 Row 16 - 3.87997e-01 1.40062e-04 6.34089e-04 4.20466e-01 1.25482e-04 5.71666e-04 3.25354e-04 1.17980e-03 - 2.58013e-04 -9.05124e-08 -6.39657e-02 + 3.87997e-01 1.40071e-04 6.34090e-04 4.20466e-01 1.25460e-04 5.71676e-04 3.25348e-04 1.17981e-03 + 2.58009e-04 5.95554e-09 -6.39658e-02 Row 17 - 3.88000e-01 3.82956e-04 1.25448e-04 4.20468e-01 3.45051e-04 -2.70808e-04 7.11922e-04 -6.39648e-02 - 4.68990e-04 2.58010e-04 + 3.88000e-01 3.82960e-04 1.25456e-04 4.20468e-01 3.45064e-04 -2.70768e-04 7.11915e-04 -6.39648e-02 + 4.68991e-04 2.58007e-04 Row 18 - 3.87995e-01 5.71685e-04 3.45096e-04 4.20465e-01 -5.62924e-05 -6.39661e-02 7.11918e-04 -9.75467e-05 - 1.17979e-03 + 3.87995e-01 5.71686e-04 3.45081e-04 4.20465e-01 -5.63203e-05 -6.39662e-02 7.11924e-04 -9.75468e-05 + 1.17981e-03 Row 19 - 7.68024e-01 1.19285e-04 5.38466e-04 3.73100e-04 8.94455e-04 1.92126e-04 3.43987e-07 -3.92232e-02 + 7.68024e-01 1.19265e-04 5.38450e-04 3.73138e-04 8.94447e-04 1.92124e-04 1.06387e-07 -3.92231e-02 Row 20 - 7.68027e-01 3.25302e-04 -3.10059e-04 5.39006e-04 -3.92242e-02 5.37339e-04 1.92200e-04 + 7.68027e-01 3.25291e-04 -3.10164e-04 5.39028e-04 -3.92242e-02 5.37336e-04 1.92190e-04 Row 21 - 7.68023e-01 -6.53686e-05 -3.92227e-02 5.38768e-04 -1.13042e-04 8.94297e-04 + 7.68023e-01 -6.53006e-05 -3.92226e-02 5.38757e-04 -1.13051e-04 8.94299e-04 Row 22 - 1.45534e+00 1.53190e-04 6.95610e-04 -3.65605e-06 -8.39995e-04 + 1.45533e+00 1.53175e-04 6.95612e-04 -3.63977e-06 -8.39996e-04 Row 23 - 1.40881e+00 4.37693e-04 2.65290e-04 7.22287e-04 + 1.40881e+00 4.37699e-04 2.65302e-04 7.22291e-04 Row 24 - 1.40880e+00 -1.20483e-03 1.65486e-04 + 1.40880e+00 -1.20485e-03 1.65475e-04 Row 25 - 1.45534e+00 -1.93978e-08 + 1.45534e+00 -1.07581e-08 Row 26 1.40881e+00 diff --git a/tests/02_NAO_Gamma/md_out_hk_syns/result.ref b/tests/02_NAO_Gamma/md_out_hk_syns/result.ref index 9380ec04ccd..8c2209fbf8b 100644 --- a/tests/02_NAO_Gamma/md_out_hk_syns/result.ref +++ b/tests/02_NAO_Gamma/md_out_hk_syns/result.ref @@ -1,7 +1,7 @@ -etotref -196.6304442823057 -etotperatomref -98.3152221412 +etotref -196.6304531401825 +etotperatomref -98.31522657009999 totalforceref 0.717564 -totalstressref 1315.352481 +totalstressref 1315.347917 CompareH_pass 0 CompareS_pass 0 CompareSYNS_pass 0 diff --git a/tests/02_NAO_Gamma/relax_cell/result.ref b/tests/02_NAO_Gamma/relax_cell/result.ref index 9b8d45806a6..082c994252e 100644 --- a/tests/02_NAO_Gamma/relax_cell/result.ref +++ b/tests/02_NAO_Gamma/relax_cell/result.ref @@ -1,5 +1,5 @@ -etotref -202.4208617343214485 -etotperatomref -101.2104308672 +etotref -202.4208596977334 +etotperatomref -101.2104298489 totalforceref 0.000000 totalstressref 625.031700 totaltimeref 1.83 diff --git a/tests/02_NAO_Gamma/relax_lbfgs/result.ref b/tests/02_NAO_Gamma/relax_lbfgs/result.ref index 60c9f3b71d8..68c19db4ee2 100644 --- a/tests/02_NAO_Gamma/relax_lbfgs/result.ref +++ b/tests/02_NAO_Gamma/relax_lbfgs/result.ref @@ -1,5 +1,5 @@ -etotref -196.6218662921184 -etotperatomref -98.3109331461 +etotref -196.621870232331 +etotperatomref -98.3109351162 totalforceref 0.089652 pointgroupref C_3v spacegroupref D_3d diff --git a/tests/02_NAO_Gamma/relax_old_cg/result.ref b/tests/02_NAO_Gamma/relax_old_cg/result.ref index 6925e496c2f..ad023529f81 100644 --- a/tests/02_NAO_Gamma/relax_old_cg/result.ref +++ b/tests/02_NAO_Gamma/relax_old_cg/result.ref @@ -1,5 +1,5 @@ -etotref -195.5641752854540130 -etotperatomref -97.7820876427 +etotref -195.5641766054834 +etotperatomref -97.7820883027 totalforceref 15.805546 totalstressref 1875.626439 pointgroupref C_2v diff --git a/tests/02_NAO_Gamma/relax_out_hk/result.ref b/tests/02_NAO_Gamma/relax_out_hk/result.ref index 00650e8a1c6..4fd9280bf6c 100644 --- a/tests/02_NAO_Gamma/relax_out_hk/result.ref +++ b/tests/02_NAO_Gamma/relax_out_hk/result.ref @@ -1,5 +1,5 @@ -etotref -183.7731368896913 -etotperatomref -91.8865684448 +etotref -183.7731433735105 +etotperatomref -91.8865716868 totalforceref 23.972508 CompareH_pass 0 CompareS_pass 0 diff --git a/tests/02_NAO_Gamma/relax_out_hk_spin2/hks1_nao.txt.ref b/tests/02_NAO_Gamma/relax_out_hk_spin2/hks1_nao.txt.ref index 2806b6fce43..dd2999c3d5d 100644 --- a/tests/02_NAO_Gamma/relax_out_hk_spin2/hks1_nao.txt.ref +++ b/tests/02_NAO_Gamma/relax_out_hk_spin2/hks1_nao.txt.ref @@ -6,19 +6,19 @@ # columns 8 #------------------------------------------------------------------------ Row 1 - -1.46465e-01 -5.54985e-02 5.54985e-02 5.54985e-02 -4.63965e-01 2.87499e-03 -2.87499e-03 -2.87499e-03 + -1.46465e-01 -5.54985e-02 5.54985e-02 5.54985e-02 -4.63965e-01 2.87498e-03 -2.87498e-03 -2.87498e-03 Row 2 - 1.33713e+00 5.61998e-03 5.61998e-03 -1.82286e-02 -7.47451e-02 -7.87879e-03 -7.87879e-03 + 1.33713e+00 5.62000e-03 5.62000e-03 -1.82286e-02 -7.47451e-02 -7.87877e-03 -7.87877e-03 Row 3 - 1.33713e+00 -5.61998e-03 1.82286e-02 -7.87879e-03 -7.47451e-02 7.87879e-03 + 1.33713e+00 -5.62000e-03 1.82286e-02 -7.87877e-03 -7.47451e-02 7.87877e-03 Row 4 - 1.33713e+00 1.82286e-02 -7.87879e-03 7.87879e-03 -7.47451e-02 + 1.33713e+00 1.82286e-02 -7.87877e-03 7.87877e-03 -7.47451e-02 Row 5 - -1.45396e-01 -2.16756e-02 2.16756e-02 2.16756e-02 + -1.45396e-01 -2.16755e-02 2.16755e-02 2.16755e-02 Row 6 - 1.33895e+00 7.95019e-03 7.95019e-03 + 1.33895e+00 7.95026e-03 7.95026e-03 Row 7 - 1.33895e+00 -7.95019e-03 + 1.33895e+00 -7.95026e-03 Row 8 1.33895e+00 #------------------------------------------------------------------------ @@ -29,18 +29,18 @@ Row 8 # columns 8 #------------------------------------------------------------------------ Row 1 - -1.28577e-01 4.12179e-03 -4.12179e-03 -4.12179e-03 -4.44719e-01 6.36353e-03 -6.36353e-03 -6.36353e-03 + -1.28578e-01 4.12177e-03 -4.12177e-03 -4.12177e-03 -4.44719e-01 6.36358e-03 -6.36358e-03 -6.36358e-03 Row 2 - 1.34664e+00 7.56506e-04 7.56506e-04 -6.23871e-03 -1.06299e-01 -3.22716e-04 -3.22716e-04 + 1.34664e+00 7.56486e-04 7.56486e-04 -6.23873e-03 -1.06299e-01 -3.22719e-04 -3.22719e-04 Row 3 - 1.34664e+00 -7.56506e-04 6.23871e-03 -3.22716e-04 -1.06299e-01 3.22716e-04 + 1.34664e+00 -7.56486e-04 6.23873e-03 -3.22719e-04 -1.06299e-01 3.22719e-04 Row 4 - 1.34664e+00 6.23871e-03 -3.22716e-04 3.22716e-04 -1.06299e-01 + 1.34664e+00 6.23873e-03 -3.22719e-04 3.22719e-04 -1.06299e-01 Row 5 - -1.28227e-01 -4.00283e-03 4.00283e-03 4.00283e-03 + -1.28227e-01 -4.00282e-03 4.00282e-03 4.00282e-03 Row 6 - 1.34698e+00 -1.55864e-04 -1.55864e-04 + 1.34698e+00 -1.55856e-04 -1.55856e-04 Row 7 - 1.34698e+00 1.55864e-04 + 1.34698e+00 1.55856e-04 Row 8 1.34698e+00 diff --git a/tests/02_NAO_Gamma/relax_out_hk_spin2/hks2_nao.txt.ref b/tests/02_NAO_Gamma/relax_out_hk_spin2/hks2_nao.txt.ref index 2d5a4a8f4b0..81a9217e882 100644 --- a/tests/02_NAO_Gamma/relax_out_hk_spin2/hks2_nao.txt.ref +++ b/tests/02_NAO_Gamma/relax_out_hk_spin2/hks2_nao.txt.ref @@ -8,17 +8,17 @@ Row 1 -1.45415e-01 2.13857e-02 -2.13857e-02 -2.13857e-02 -4.63929e-01 1.80193e-02 -1.80193e-02 -1.80193e-02 Row 2 - 1.33904e+00 7.87864e-03 7.87864e-03 -3.03839e-03 -7.47346e-02 -7.89126e-03 -7.89126e-03 + 1.33904e+00 7.87863e-03 7.87863e-03 -3.03837e-03 -7.47346e-02 -7.89124e-03 -7.89124e-03 Row 3 - 1.33904e+00 -7.87864e-03 3.03839e-03 -7.89126e-03 -7.47346e-02 7.89126e-03 + 1.33904e+00 -7.87863e-03 3.03837e-03 -7.89124e-03 -7.47346e-02 7.89124e-03 Row 4 - 1.33904e+00 3.03839e-03 -7.89126e-03 7.89126e-03 -7.47346e-02 + 1.33904e+00 3.03837e-03 -7.89124e-03 7.89124e-03 -7.47346e-02 Row 5 - -1.46410e-01 5.51595e-02 -5.51595e-02 -5.51595e-02 + -1.46410e-01 5.51596e-02 -5.51596e-02 -5.51596e-02 Row 6 - 1.33712e+00 5.59176e-03 5.59176e-03 + 1.33712e+00 5.59183e-03 5.59183e-03 Row 7 - 1.33712e+00 -5.59176e-03 + 1.33712e+00 -5.59183e-03 Row 8 1.33712e+00 #------------------------------------------------------------------------ @@ -29,18 +29,18 @@ Row 8 # columns 8 #------------------------------------------------------------------------ Row 1 - -1.28577e-01 4.12178e-03 -4.12178e-03 -4.12178e-03 -4.44719e-01 6.36352e-03 -6.36352e-03 -6.36352e-03 + -1.28578e-01 4.12176e-03 -4.12176e-03 -4.12176e-03 -4.44719e-01 6.36357e-03 -6.36357e-03 -6.36357e-03 Row 2 - 1.34664e+00 7.56507e-04 7.56507e-04 -6.23871e-03 -1.06299e-01 -3.22715e-04 -3.22715e-04 + 1.34664e+00 7.56487e-04 7.56487e-04 -6.23873e-03 -1.06299e-01 -3.22719e-04 -3.22719e-04 Row 3 - 1.34664e+00 -7.56507e-04 6.23871e-03 -3.22715e-04 -1.06299e-01 3.22715e-04 + 1.34664e+00 -7.56487e-04 6.23873e-03 -3.22719e-04 -1.06299e-01 3.22719e-04 Row 4 - 1.34664e+00 6.23871e-03 -3.22715e-04 3.22715e-04 -1.06299e-01 + 1.34664e+00 6.23873e-03 -3.22719e-04 3.22719e-04 -1.06299e-01 Row 5 - -1.28227e-01 -4.00285e-03 4.00285e-03 4.00285e-03 + -1.28227e-01 -4.00283e-03 4.00283e-03 4.00283e-03 Row 6 - 1.34698e+00 -1.55864e-04 -1.55864e-04 + 1.34698e+00 -1.55856e-04 -1.55856e-04 Row 7 - 1.34698e+00 1.55864e-04 + 1.34698e+00 1.55856e-04 Row 8 1.34698e+00 diff --git a/tests/02_NAO_Gamma/relax_out_hk_spin2/result.ref b/tests/02_NAO_Gamma/relax_out_hk_spin2/result.ref index a678d300c3a..719fe378eaf 100644 --- a/tests/02_NAO_Gamma/relax_out_hk_spin2/result.ref +++ b/tests/02_NAO_Gamma/relax_out_hk_spin2/result.ref @@ -1,5 +1,5 @@ -etotref -186.6797421072863 -etotperatomref -93.3398710536 +etotref -186.6797375125783 +etotperatomref -93.33986875630001 totalforceref 21.160350 CompareH1_pass 0 CompareH2_pass 0 diff --git a/tests/02_NAO_Gamma/scf_FeBiTe/result.ref b/tests/02_NAO_Gamma/scf_FeBiTe/result.ref index 0630d3e8cf4..0d2122d8d57 100644 --- a/tests/02_NAO_Gamma/scf_FeBiTe/result.ref +++ b/tests/02_NAO_Gamma/scf_FeBiTe/result.ref @@ -1,5 +1,5 @@ -etotref -22413.2663586479247897 -etotperatomref -2241.3266358648 -totalforceref 25.164814 -totalstressref 88.320445 +etotref -22413.27386407716 +etotperatomref -2241.3273864077 +totalforceref 25.161546 +totalstressref 88.339388 totaltimeref 2.06 diff --git a/tests/02_NAO_Gamma/scf_afm/result.ref b/tests/02_NAO_Gamma/scf_afm/result.ref index 0126516f4c7..d627139f495 100644 --- a/tests/02_NAO_Gamma/scf_afm/result.ref +++ b/tests/02_NAO_Gamma/scf_afm/result.ref @@ -1,3 +1,3 @@ -etotref -6242.923986554839 -etotperatomref -3121.4619932774 +etotref -6242.92410121454 +etotperatomref -3121.4620506073 totaltimeref 1.67 diff --git a/tests/02_NAO_Gamma/scf_bsse/result.ref b/tests/02_NAO_Gamma/scf_bsse/result.ref index ce73333f7c7..9793317cc10 100644 --- a/tests/02_NAO_Gamma/scf_bsse/result.ref +++ b/tests/02_NAO_Gamma/scf_bsse/result.ref @@ -1,3 +1,3 @@ -etotref -265.8959912699551 -etotperatomref -132.9479956350 +etotref -265.8960137295902 +etotperatomref -132.9480068648 totaltimeref 2.94 diff --git a/tests/02_NAO_Gamma/scf_elenum/result.ref b/tests/02_NAO_Gamma/scf_elenum/result.ref index ba8dd1268a1..ee55517b65f 100644 --- a/tests/02_NAO_Gamma/scf_elenum/result.ref +++ b/tests/02_NAO_Gamma/scf_elenum/result.ref @@ -1,7 +1,7 @@ -etotref -1892.1727792423614574 -etotperatomref -1892.1727792424 +etotref -1892.172755140168 +etotperatomref -1892.1727551402 totalforceref 0.000000 -totalstressref 1296.332205 +totalstressref 1296.33984 pointgroupref O_h spacegroupref O_h nksibzref 1 diff --git a/tests/02_NAO_Gamma/scf_elenum_spin2/result.ref b/tests/02_NAO_Gamma/scf_elenum_spin2/result.ref index 5ce5518ab10..4da44be494a 100644 --- a/tests/02_NAO_Gamma/scf_elenum_spin2/result.ref +++ b/tests/02_NAO_Gamma/scf_elenum_spin2/result.ref @@ -1,7 +1,7 @@ -etotref -1892.1017516902538773 -etotperatomref -1892.1017516903 +etotref -1892.101726864532 +etotperatomref -1892.1017268645 totalforceref 0.000000 -totalstressref 1281.324408 +totalstressref 1281.331863 pointgroupref O_h spacegroupref O_h nksibzref 1 diff --git a/tests/02_NAO_Gamma/scf_fm/result.ref b/tests/02_NAO_Gamma/scf_fm/result.ref index 2b97e618f6b..e3072c6b174 100644 --- a/tests/02_NAO_Gamma/scf_fm/result.ref +++ b/tests/02_NAO_Gamma/scf_fm/result.ref @@ -1,5 +1,5 @@ -etotref -6264.354076259108 -etotperatomref -3132.1770381296 +etotref -6264.354229851256 +etotperatomref -3132.1771149256 pointgroupref O_h spacegroupref O_h nksibzref 1 diff --git a/tests/02_NAO_Gamma/scf_force_stress/result.ref b/tests/02_NAO_Gamma/scf_force_stress/result.ref index 12fa9b88f28..81249ab6110 100644 --- a/tests/02_NAO_Gamma/scf_force_stress/result.ref +++ b/tests/02_NAO_Gamma/scf_force_stress/result.ref @@ -1,5 +1,5 @@ -etotref -204.1266232363166750 -etotperatomref -102.0633116182 +etotref -204.1266249420426 +etotperatomref -102.063312471 totalforceref 0.793772 totalstressref 16.211881 pointgroupref C_1h diff --git a/tests/02_NAO_Gamma/scf_metagga/result.ref b/tests/02_NAO_Gamma/scf_metagga/result.ref index 80d115475e5..5e84e690d60 100644 --- a/tests/02_NAO_Gamma/scf_metagga/result.ref +++ b/tests/02_NAO_Gamma/scf_metagga/result.ref @@ -1,5 +1,5 @@ -etotref -195.8787872438499562 -etotperatomref -97.9393936219 +etotref -195.8787910182904 +etotperatomref -97.9393955091 totalforceref 19.045494 -totalstressref 1769.241426 +totalstressref 1769.24365 totaltimeref 5.63 diff --git a/tests/02_NAO_Gamma/scf_out_dh/dhk_ref/dhkz_iat2_nao.txt b/tests/02_NAO_Gamma/scf_out_dh/dhk_ref/dhkz_iat2_nao.txt index 5919bafdf7f..e0d1efcfd36 100644 --- a/tests/02_NAO_Gamma/scf_out_dh/dhk_ref/dhkz_iat2_nao.txt +++ b/tests/02_NAO_Gamma/scf_out_dh/dhk_ref/dhkz_iat2_nao.txt @@ -6,32 +6,32 @@ # columns 10 #------------------------------------------------------------------------ Row 1 - (-5.53239936e-02,0.00000000e+00) (1.49944506e-01,0.00000000e+00) (3.48565728e-01,0.00000000e+00) (-1.03748456e-14,0.00000000e+00) (9.68059185e-14,0.00000000e+00) (1.08199334e-01,0.00000000e+00) (3.05832028e-01,0.00000000e+00) (2.22097339e-01,0.00000000e+00) - (7.14758943e-15,0.00000000e+00) (7.92413148e-15,0.00000000e+00) + (-5.53239978e-02,0.00000000e+00) (1.49943983e-01,0.00000000e+00) (3.48565750e-01,0.00000000e+00) (-1.66386851e-13,0.00000000e+00) (-4.09683095e-16,0.00000000e+00) (1.08199441e-01,0.00000000e+00) (3.05831703e-01,0.00000000e+00) (2.22097377e-01,0.00000000e+00) + (-3.02469291e-14,0.00000000e+00) (-2.37752555e-14,0.00000000e+00) Row 2 - (1.49944506e-01,0.00000000e+00) (-1.58650926e-01,0.00000000e+00) (2.45285064e-01,0.00000000e+00) (-8.94402760e-14,0.00000000e+00) (6.60222258e-14,0.00000000e+00) (3.05877419e-01,0.00000000e+00) (-1.43230862e-01,0.00000000e+00) (9.47655272e-01,0.00000000e+00) - (-5.11568908e-14,0.00000000e+00) (1.21155740e-14,0.00000000e+00) + (1.49943983e-01,0.00000000e+00) (-1.58650545e-01,0.00000000e+00) (2.45285290e-01,0.00000000e+00) (-1.63676316e-13,0.00000000e+00) (-5.47489051e-15,0.00000000e+00) (3.05877092e-01,0.00000000e+00) (-1.43230060e-01,0.00000000e+00) (9.47655271e-01,0.00000000e+00) + (-5.88764603e-14,0.00000000e+00) (4.13632867e-15,0.00000000e+00) Row 3 - (3.48565728e-01,0.00000000e+00) (2.45285064e-01,0.00000000e+00) (3.12338838e-01,0.00000000e+00) (-3.75482750e-14,0.00000000e+00) (-5.83576357e-14,0.00000000e+00) (-2.22583656e-01,0.00000000e+00) (-9.47281471e-01,0.00000000e+00) (-4.63163535e-01,0.00000000e+00) - (-1.24428767e-14,0.00000000e+00) (4.83729716e-15,0.00000000e+00) + (3.48565750e-01,0.00000000e+00) (2.45285290e-01,0.00000000e+00) (3.12338790e-01,0.00000000e+00) (-3.82366014e-14,0.00000000e+00) (-3.09064373e-14,0.00000000e+00) (-2.22583710e-01,0.00000000e+00) (-9.47281361e-01,0.00000000e+00) (-4.63163553e-01,0.00000000e+00) + (-8.73795511e-15,0.00000000e+00) (-3.07325864e-14,0.00000000e+00) Row 4 - (-1.04871960e-14,0.00000000e+00) (-8.94229559e-14,0.00000000e+00) (-3.75422035e-14,0.00000000e+00) (-1.32869749e-01,0.00000000e+00) (8.67777842e-14,0.00000000e+00) (6.45889701e-15,0.00000000e+00) (-4.92201993e-14,0.00000000e+00) (2.96255779e-14,0.00000000e+00) - (-1.25906071e+00,0.00000000e+00) (2.88757891e-14,0.00000000e+00) + (-1.66395453e-13,0.00000000e+00) (-1.63696386e-13,0.00000000e+00) (-3.82365861e-14,0.00000000e+00) (-1.32869349e-01,0.00000000e+00) (-3.31122772e-14,0.00000000e+00) (-6.45196050e-14,0.00000000e+00) (2.71993142e-16,0.00000000e+00) (1.26017247e-13,0.00000000e+00) + (-1.25906067e+00,0.00000000e+00) (-1.39386018e-14,0.00000000e+00) Row 5 - (9.68106348e-14,0.00000000e+00) (6.60066810e-14,0.00000000e+00) (-5.83593705e-14,0.00000000e+00) (8.67777834e-14,0.00000000e+00) (-1.32869749e-01,0.00000000e+00) (2.65882294e-14,0.00000000e+00) (-1.70006613e-14,0.00000000e+00) (-3.03147811e-14,0.00000000e+00) - (2.88632506e-14,0.00000000e+00) (-1.25906071e+00,0.00000000e+00) + (-4.25773028e-16,0.00000000e+00) (-5.47145786e-15,0.00000000e+00) (-3.09029426e-14,0.00000000e+00) (-3.31145252e-14,0.00000000e+00) (-1.32869349e-01,0.00000000e+00) (-1.13293758e-14,0.00000000e+00) (-1.66086660e-14,0.00000000e+00) (1.43099639e-14,0.00000000e+00) + (-1.39171069e-14,0.00000000e+00) (-1.25906067e+00,0.00000000e+00) Row 6 - (1.08199334e-01,0.00000000e+00) (3.05877419e-01,0.00000000e+00) (-2.22583656e-01,0.00000000e+00) (6.45889701e-15,0.00000000e+00) (2.65882294e-14,0.00000000e+00) (-5.54332893e-02,0.00000000e+00) (1.50721174e-01,0.00000000e+00) (-3.46868413e-01,0.00000000e+00) - (-1.77005805e-14,0.00000000e+00) (2.36894279e-14,0.00000000e+00) + (1.08199441e-01,0.00000000e+00) (3.05877092e-01,0.00000000e+00) (-2.22583710e-01,0.00000000e+00) (-6.45196050e-14,0.00000000e+00) (-1.13293758e-14,0.00000000e+00) (-5.54333103e-02,0.00000000e+00) (1.50720576e-01,0.00000000e+00) (-3.46868479e-01,0.00000000e+00) + (4.97816096e-14,0.00000000e+00) (-5.68065655e-14,0.00000000e+00) Row 7 - (3.05832028e-01,0.00000000e+00) (-1.43230862e-01,0.00000000e+00) (-9.47281471e-01,0.00000000e+00) (-4.92201993e-14,0.00000000e+00) (-1.70006613e-14,0.00000000e+00) (1.50721174e-01,0.00000000e+00) (-1.61557136e-01,0.00000000e+00) (-2.48328511e-01,0.00000000e+00) - (-1.13654227e-13,0.00000000e+00) (6.48555768e-14,0.00000000e+00) + (3.05831703e-01,0.00000000e+00) (-1.43230060e-01,0.00000000e+00) (-9.47281361e-01,0.00000000e+00) (2.71993142e-16,0.00000000e+00) (-1.66086660e-14,0.00000000e+00) (1.50720576e-01,0.00000000e+00) (-1.61556817e-01,0.00000000e+00) (-2.48328729e-01,0.00000000e+00) + (7.15684710e-14,0.00000000e+00) (-4.97532083e-14,0.00000000e+00) Row 8 - (2.22097339e-01,0.00000000e+00) (9.47655272e-01,0.00000000e+00) (-4.63163535e-01,0.00000000e+00) (2.96255779e-14,0.00000000e+00) (-3.03147811e-14,0.00000000e+00) (-3.46868413e-01,0.00000000e+00) (-2.48328511e-01,0.00000000e+00) (3.05196081e-01,0.00000000e+00) - (-2.36668382e-15,0.00000000e+00) (1.32803830e-15,0.00000000e+00) + (2.22097377e-01,0.00000000e+00) (9.47655271e-01,0.00000000e+00) (-4.63163553e-01,0.00000000e+00) (1.26017247e-13,0.00000000e+00) (1.43099639e-14,0.00000000e+00) (-3.46868479e-01,0.00000000e+00) (-2.48328729e-01,0.00000000e+00) (3.05195741e-01,0.00000000e+00) + (6.38619505e-14,0.00000000e+00) (-1.90423088e-14,0.00000000e+00) Row 9 - (7.14758943e-15,0.00000000e+00) (-5.11568908e-14,0.00000000e+00) (-1.24428767e-14,0.00000000e+00) (-1.25906071e+00,0.00000000e+00) (2.88632506e-14,0.00000000e+00) (-1.76795470e-14,0.00000000e+00) (-1.13658618e-13,0.00000000e+00) (-2.34413242e-15,0.00000000e+00) - (-1.40224044e-01,0.00000000e+00) (-2.31370288e-14,0.00000000e+00) + (-3.02469291e-14,0.00000000e+00) (-5.88764603e-14,0.00000000e+00) (-8.73795511e-15,0.00000000e+00) (-1.25906067e+00,0.00000000e+00) (-1.39171069e-14,0.00000000e+00) (4.98027922e-14,0.00000000e+00) (7.15670767e-14,0.00000000e+00) (6.38638144e-14,0.00000000e+00) + (-1.40223589e-01,0.00000000e+00) (2.22205862e-14,0.00000000e+00) Row 10 - (7.92413148e-15,0.00000000e+00) (1.21155740e-14,0.00000000e+00) (4.83729716e-15,0.00000000e+00) (2.88757891e-14,0.00000000e+00) (-1.25906071e+00,0.00000000e+00) (2.36884522e-14,0.00000000e+00) (6.48587210e-14,0.00000000e+00) (1.31543445e-15,0.00000000e+00) - (-2.31404982e-14,0.00000000e+00) (-1.40224044e-01,0.00000000e+00) + (-2.37752555e-14,0.00000000e+00) (4.13632867e-15,0.00000000e+00) (-3.07325864e-14,0.00000000e+00) (-1.39386018e-14,0.00000000e+00) (-1.25906067e+00,0.00000000e+00) (-5.68139513e-14,0.00000000e+00) (-4.97487487e-14,0.00000000e+00) (-1.90315553e-14,0.00000000e+00) + (2.22066998e-14,0.00000000e+00) (-1.40223589e-01,0.00000000e+00) diff --git a/tests/02_NAO_Gamma/scf_out_dh/dhk_ref/dvhkz_iat2_nao.txt b/tests/02_NAO_Gamma/scf_out_dh/dhk_ref/dvhkz_iat2_nao.txt index 6e063d3183c..de69884dfee 100644 --- a/tests/02_NAO_Gamma/scf_out_dh/dhk_ref/dvhkz_iat2_nao.txt +++ b/tests/02_NAO_Gamma/scf_out_dh/dhk_ref/dvhkz_iat2_nao.txt @@ -6,32 +6,32 @@ # columns 10 #------------------------------------------------------------------------ Row 1 - (-8.09803466e-01,0.00000000e+00) (-3.52562171e-01,0.00000000e+00) (-5.67265560e-02,0.00000000e+00) (1.44936655e-16,0.00000000e+00) (3.00544230e-17,0.00000000e+00) (-1.27789525e+00,0.00000000e+00) (-7.05046238e-01,0.00000000e+00) (6.52475503e-01,0.00000000e+00) - (-8.41642165e-16,0.00000000e+00) (-2.40976374e-16,0.00000000e+00) + (-8.09803473e-01,0.00000000e+00) (-3.52562183e-01,0.00000000e+00) (-5.67265416e-02,0.00000000e+00) (-1.09524278e-15,0.00000000e+00) (-3.35919999e-17,0.00000000e+00) (-1.27789524e+00,0.00000000e+00) (-7.05046226e-01,0.00000000e+00) (6.52475512e-01,0.00000000e+00) + (3.56061578e-16,0.00000000e+00) (5.65994322e-17,0.00000000e+00) Row 2 - (-3.52562171e-01,0.00000000e+00) (-5.98769454e-01,0.00000000e+00) (-5.29545246e-02,0.00000000e+00) (2.50755634e-16,0.00000000e+00) (-6.52147607e-17,0.00000000e+00) (-7.05042918e-01,0.00000000e+00) (-1.04119279e+00,0.00000000e+00) (1.19739335e+00,0.00000000e+00) - (1.04807585e-15,0.00000000e+00) (3.45218866e-19,0.00000000e+00) + (-3.52562183e-01,0.00000000e+00) (-5.98769459e-01,0.00000000e+00) (-5.29545226e-02,0.00000000e+00) (-2.53676316e-16,0.00000000e+00) (-3.16047680e-17,0.00000000e+00) (-7.05042927e-01,0.00000000e+00) (-1.04119279e+00,0.00000000e+00) (1.19739334e+00,0.00000000e+00) + (5.58792168e-17,0.00000000e+00) (-1.84428454e-17,0.00000000e+00) Row 3 - (-5.67265560e-02,0.00000000e+00) (-5.29545246e-02,0.00000000e+00) (-7.39922971e-01,0.00000000e+00) (-1.51978887e-17,0.00000000e+00) (-1.28727832e-18,0.00000000e+00) (-6.52314825e-01,0.00000000e+00) (-1.19798962e+00,0.00000000e+00) (-1.33667241e+00,0.00000000e+00) - (7.60578941e-17,0.00000000e+00) (9.15448328e-17,0.00000000e+00) + (-5.67265416e-02,0.00000000e+00) (-5.29545226e-02,0.00000000e+00) (-7.39922963e-01,0.00000000e+00) (5.13155721e-17,0.00000000e+00) (-2.84817078e-17,0.00000000e+00) (-6.52314802e-01,0.00000000e+00) (-1.19798961e+00,0.00000000e+00) (-1.33667238e+00,0.00000000e+00) + (1.95417237e-16,0.00000000e+00) (-6.22095407e-17,0.00000000e+00) Row 4 - (9.63643973e-17,0.00000000e+00) (2.36879540e-16,0.00000000e+00) (-1.51974651e-17,0.00000000e+00) (-7.52525293e-01,0.00000000e+00) (1.89662853e-17,0.00000000e+00) (7.27456055e-16,0.00000000e+00) (1.11222350e-15,0.00000000e+00) (2.55688542e-17,0.00000000e+00) - (-1.39234564e+00,0.00000000e+00) (4.31402417e-17,0.00000000e+00) + (-1.10217829e-15,0.00000000e+00) (-2.64084445e-16,0.00000000e+00) (5.13172794e-17,0.00000000e+00) (-7.52525296e-01,0.00000000e+00) (-3.09265386e-17,0.00000000e+00) (-4.80524107e-17,0.00000000e+00) (-1.05272256e-15,0.00000000e+00) (-2.86839846e-16,0.00000000e+00) + (-1.39234562e+00,0.00000000e+00) (-3.20928541e-18,0.00000000e+00) Row 5 - (3.00544230e-17,0.00000000e+00) (-6.52139136e-17,0.00000000e+00) (-1.28727832e-18,0.00000000e+00) (1.89662853e-17,0.00000000e+00) (-7.52525293e-01,0.00000000e+00) (-3.15475601e-16,0.00000000e+00) (1.59251300e-16,0.00000000e+00) (1.33603036e-16,0.00000000e+00) - (3.62014536e-17,0.00000000e+00) (-1.39234564e+00,0.00000000e+00) + (-4.92078596e-17,0.00000000e+00) (-3.42304146e-17,0.00000000e+00) (-2.84835740e-17,0.00000000e+00) (-3.27154730e-17,0.00000000e+00) (-7.52525296e-01,0.00000000e+00) (1.71599065e-16,0.00000000e+00) (-4.29020533e-17,0.00000000e+00) (6.78609181e-17,0.00000000e+00) + (-1.75277421e-17,0.00000000e+00) (-1.39234562e+00,0.00000000e+00) Row 6 - (-1.27789525e+00,0.00000000e+00) (-7.05042918e-01,0.00000000e+00) (-6.52314825e-01,0.00000000e+00) (7.27456055e-16,0.00000000e+00) (-3.15475601e-16,0.00000000e+00) (-8.09802902e-01,0.00000000e+00) (-3.52559499e-01,0.00000000e+00) (5.67057894e-02,0.00000000e+00) - (8.97391773e-17,0.00000000e+00) (-7.12832683e-17,0.00000000e+00) + (-1.27789524e+00,0.00000000e+00) (-7.05042927e-01,0.00000000e+00) (-6.52314802e-01,0.00000000e+00) (-4.80524107e-17,0.00000000e+00) (1.71599065e-16,0.00000000e+00) (-8.09802847e-01,0.00000000e+00) (-3.52559456e-01,0.00000000e+00) (5.67058012e-02,0.00000000e+00) + (-4.22188038e-17,0.00000000e+00) (1.08186812e-16,0.00000000e+00) Row 7 - (-7.05046238e-01,0.00000000e+00) (-1.04119279e+00,0.00000000e+00) (-1.19798962e+00,0.00000000e+00) (1.11222350e-15,0.00000000e+00) (1.59251300e-16,0.00000000e+00) (-3.52559499e-01,0.00000000e+00) (-5.98768242e-01,0.00000000e+00) (5.30132510e-02,0.00000000e+00) - (2.32696329e-16,0.00000000e+00) (5.81770486e-17,0.00000000e+00) + (-7.05046226e-01,0.00000000e+00) (-1.04119279e+00,0.00000000e+00) (-1.19798961e+00,0.00000000e+00) (-1.05272256e-15,0.00000000e+00) (-4.29020533e-17,0.00000000e+00) (-3.52559456e-01,0.00000000e+00) (-5.98768146e-01,0.00000000e+00) (5.30132772e-02,0.00000000e+00) + (-5.08541992e-16,0.00000000e+00) (4.92804497e-17,0.00000000e+00) Row 8 - (6.52475503e-01,0.00000000e+00) (1.19739335e+00,0.00000000e+00) (-1.33667241e+00,0.00000000e+00) (2.55688542e-17,0.00000000e+00) (1.33603036e-16,0.00000000e+00) (5.67057894e-02,0.00000000e+00) (5.30132510e-02,0.00000000e+00) (-7.39941593e-01,0.00000000e+00) - (1.85771182e-15,0.00000000e+00) (9.62500594e-17,0.00000000e+00) + (6.52475512e-01,0.00000000e+00) (1.19739334e+00,0.00000000e+00) (-1.33667238e+00,0.00000000e+00) (-2.86839846e-16,0.00000000e+00) (6.78609181e-17,0.00000000e+00) (5.67058012e-02,0.00000000e+00) (5.30132772e-02,0.00000000e+00) (-7.39941355e-01,0.00000000e+00) + (-1.14408475e-16,0.00000000e+00) (2.17788450e-16,0.00000000e+00) Row 9 - (-8.41642165e-16,0.00000000e+00) (1.04807585e-15,0.00000000e+00) (7.60578941e-17,0.00000000e+00) (-1.39234564e+00,0.00000000e+00) (3.62014536e-17,0.00000000e+00) (8.28002834e-17,0.00000000e+00) (2.32696329e-16,0.00000000e+00) (1.86811847e-15,0.00000000e+00) - (-7.52526366e-01,0.00000000e+00) (-1.15393972e-16,0.00000000e+00) + (3.56061578e-16,0.00000000e+00) (5.58792168e-17,0.00000000e+00) (1.95417237e-16,0.00000000e+00) (-1.39234562e+00,0.00000000e+00) (-1.75277421e-17,0.00000000e+00) (-4.20019617e-17,0.00000000e+00) (-5.24046003e-16,0.00000000e+00) (-1.00530714e-16,0.00000000e+00) + (-7.52526310e-01,0.00000000e+00) (2.65723798e-17,0.00000000e+00) Row 10 - (-2.40976374e-16,0.00000000e+00) (3.45218866e-19,0.00000000e+00) (9.15448328e-17,0.00000000e+00) (4.31402417e-17,0.00000000e+00) (-1.39234564e+00,0.00000000e+00) (-7.82763723e-17,0.00000000e+00) (5.82304116e-17,0.00000000e+00) (8.58425656e-17,0.00000000e+00) - (-1.15394395e-16,0.00000000e+00) (-7.52526366e-01,0.00000000e+00) + (5.65994322e-17,0.00000000e+00) (-1.84428454e-17,0.00000000e+00) (-6.22095407e-17,0.00000000e+00) (-3.20928541e-18,0.00000000e+00) (-1.39234562e+00,0.00000000e+00) (1.11683392e-16,0.00000000e+00) (3.93193422e-17,0.00000000e+00) (2.28413657e-16,0.00000000e+00) + (1.61096104e-17,0.00000000e+00) (-7.52526310e-01,0.00000000e+00) diff --git a/tests/02_NAO_Gamma/scf_out_dh/dhk_ref/dvlkz_iat2_nao.txt b/tests/02_NAO_Gamma/scf_out_dh/dhk_ref/dvlkz_iat2_nao.txt index 390fbbcf1fe..395497b494f 100644 --- a/tests/02_NAO_Gamma/scf_out_dh/dhk_ref/dvlkz_iat2_nao.txt +++ b/tests/02_NAO_Gamma/scf_out_dh/dhk_ref/dvlkz_iat2_nao.txt @@ -6,32 +6,32 @@ # columns 10 #------------------------------------------------------------------------ Row 1 - (6.03754626e-01,0.00000000e+00) (4.03189513e-01,0.00000000e+00) (3.22761881e-01,0.00000000e+00) (-9.63901752e-18,0.00000000e+00) (-1.00422371e-17,0.00000000e+00) (1.48514001e+00,0.00000000e+00) (1.27301126e+00,0.00000000e+00) (-9.51549644e-01,0.00000000e+00) - (2.48592257e-16,0.00000000e+00) (-1.70374775e-16,0.00000000e+00) + (6.03754622e-01,0.00000000e+00) (4.03189511e-01,0.00000000e+00) (3.22761880e-01,0.00000000e+00) (-4.47401666e-18,0.00000000e+00) (-1.03055020e-17,0.00000000e+00) (1.48514000e+00,0.00000000e+00) (1.27301125e+00,0.00000000e+00) (-9.51549644e-01,0.00000000e+00) + (8.63741964e-16,0.00000000e+00) (-3.10730391e-17,0.00000000e+00) Row 2 - (4.03189513e-01,0.00000000e+00) (3.70053497e-01,0.00000000e+00) (2.42564683e-01,0.00000000e+00) (-8.14541117e-18,0.00000000e+00) (-7.59066138e-18,0.00000000e+00) (1.27305265e+00,0.00000000e+00) (1.54802029e+00,0.00000000e+00) (-1.66183984e+00,0.00000000e+00) - (7.21925323e-16,0.00000000e+00) (9.11804995e-18,0.00000000e+00) + (4.03189511e-01,0.00000000e+00) (3.70053493e-01,0.00000000e+00) (2.42564679e-01,0.00000000e+00) (-6.96067812e-18,0.00000000e+00) (-5.93953309e-18,0.00000000e+00) (1.27305265e+00,0.00000000e+00) (1.54802028e+00,0.00000000e+00) (-1.66183982e+00,0.00000000e+00) + (6.62276525e-16,0.00000000e+00) (-4.29081455e-17,0.00000000e+00) Row 3 - (3.22761881e-01,0.00000000e+00) (2.42564683e-01,0.00000000e+00) (8.20071779e-01,0.00000000e+00) (-6.33992039e-18,0.00000000e+00) (-6.45757703e-18,0.00000000e+00) (9.51162877e-01,0.00000000e+00) (1.66182802e+00,0.00000000e+00) (1.62268911e+00,0.00000000e+00) - (3.65210379e-16,0.00000000e+00) (-1.92253070e-17,0.00000000e+00) + (3.22761880e-01,0.00000000e+00) (2.42564679e-01,0.00000000e+00) (8.20071783e-01,0.00000000e+00) (-3.88355970e-18,0.00000000e+00) (-5.21614946e-18,0.00000000e+00) (9.51162880e-01,0.00000000e+00) (1.66182802e+00,0.00000000e+00) (1.62268906e+00,0.00000000e+00) + (-1.32419772e-18,0.00000000e+00) (7.88270105e-17,0.00000000e+00) Row 4 - (-9.63901752e-18,0.00000000e+00) (-8.14541117e-18,0.00000000e+00) (-6.33992039e-18,0.00000000e+00) (4.94169867e-01,0.00000000e+00) (-2.47592199e-18,0.00000000e+00) (-4.49440819e-16,0.00000000e+00) (4.80951783e-16,0.00000000e+00) (-2.03411987e-16,0.00000000e+00) - (1.55875775e+00,0.00000000e+00) (5.65054247e-17,0.00000000e+00) + (-4.47401666e-18,0.00000000e+00) (-6.96067812e-18,0.00000000e+00) (-3.88355970e-18,0.00000000e+00) (4.94169865e-01,0.00000000e+00) (2.21177243e-17,0.00000000e+00) (2.06679834e-16,0.00000000e+00) (-3.32142262e-16,0.00000000e+00) (-9.16841544e-17,0.00000000e+00) + (1.55875775e+00,0.00000000e+00) (-1.57762924e-16,0.00000000e+00) Row 5 - (-1.00422371e-17,0.00000000e+00) (-7.59066138e-18,0.00000000e+00) (-6.45757703e-18,0.00000000e+00) (-2.47592199e-18,0.00000000e+00) (4.94169867e-01,0.00000000e+00) (-4.82623163e-16,0.00000000e+00) (-3.58631026e-16,0.00000000e+00) (1.98083732e-16,0.00000000e+00) - (5.68011439e-17,0.00000000e+00) (1.55875775e+00,0.00000000e+00) + (-1.03055020e-17,0.00000000e+00) (-5.93953309e-18,0.00000000e+00) (-5.21614946e-18,0.00000000e+00) (2.21177243e-17,0.00000000e+00) (4.94169865e-01,0.00000000e+00) (-7.62609973e-17,0.00000000e+00) (1.13486168e-16,0.00000000e+00) (5.80420528e-18,0.00000000e+00) + (-1.24687981e-16,0.00000000e+00) (1.55875775e+00,0.00000000e+00) Row 6 - (1.48514001e+00,0.00000000e+00) (1.27305265e+00,0.00000000e+00) (9.51162877e-01,0.00000000e+00) (-4.49440819e-16,0.00000000e+00) (-4.82623163e-16,0.00000000e+00) (6.03844409e-01,0.00000000e+00) (4.03355505e-01,0.00000000e+00) (-3.22147586e-01,0.00000000e+00) - (-9.14447091e-16,0.00000000e+00) (-1.20174341e-16,0.00000000e+00) + (1.48514000e+00,0.00000000e+00) (1.27305265e+00,0.00000000e+00) (9.51162880e-01,0.00000000e+00) (2.06679834e-16,0.00000000e+00) (-7.62609973e-17,0.00000000e+00) (6.03844373e-01,0.00000000e+00) (4.03355469e-01,0.00000000e+00) (-3.22147588e-01,0.00000000e+00) + (8.08140127e-16,0.00000000e+00) (1.02688337e-16,0.00000000e+00) Row 7 - (1.27301126e+00,0.00000000e+00) (1.54802029e+00,0.00000000e+00) (1.66182802e+00,0.00000000e+00) (4.80951783e-16,0.00000000e+00) (-3.58631026e-16,0.00000000e+00) (4.03355505e-01,0.00000000e+00) (3.70384008e-01,0.00000000e+00) (-2.41410143e-01,0.00000000e+00) - (6.76544813e-17,0.00000000e+00) (-4.65004301e-17,0.00000000e+00) + (1.27301125e+00,0.00000000e+00) (1.54802028e+00,0.00000000e+00) (1.66182802e+00,0.00000000e+00) (-3.32142262e-16,0.00000000e+00) (1.13486168e-16,0.00000000e+00) (4.03355469e-01,0.00000000e+00) (3.70383927e-01,0.00000000e+00) (-2.41410176e-01,0.00000000e+00) + (-1.54046345e-16,0.00000000e+00) (-2.27816446e-17,0.00000000e+00) Row 8 - (-9.51549644e-01,0.00000000e+00) (-1.66183984e+00,0.00000000e+00) (1.62268911e+00,0.00000000e+00) (-2.03411987e-16,0.00000000e+00) (1.98083732e-16,0.00000000e+00) (-3.22147586e-01,0.00000000e+00) (-2.41410143e-01,0.00000000e+00) (8.19267897e-01,0.00000000e+00) - (3.06359408e-16,0.00000000e+00) (-4.60377909e-16,0.00000000e+00) + (-9.51549644e-01,0.00000000e+00) (-1.66183982e+00,0.00000000e+00) (1.62268906e+00,0.00000000e+00) (-9.16841544e-17,0.00000000e+00) (5.80420528e-18,0.00000000e+00) (-3.22147588e-01,0.00000000e+00) (-2.41410176e-01,0.00000000e+00) (8.19267469e-01,0.00000000e+00) + (7.55732713e-15,0.00000000e+00) (-1.88001542e-15,0.00000000e+00) Row 9 - (2.48592257e-16,0.00000000e+00) (7.21925323e-16,0.00000000e+00) (3.65210379e-16,0.00000000e+00) (1.55875775e+00,0.00000000e+00) (5.68011439e-17,0.00000000e+00) (-9.14447091e-16,0.00000000e+00) (6.76544813e-17,0.00000000e+00) (3.06359408e-16,0.00000000e+00) - (4.94211725e-01,0.00000000e+00) (-9.04548285e-17,0.00000000e+00) + (8.63741964e-16,0.00000000e+00) (6.62276525e-16,0.00000000e+00) (-1.32419772e-18,0.00000000e+00) (1.55875775e+00,0.00000000e+00) (-1.24687981e-16,0.00000000e+00) (8.08140127e-16,0.00000000e+00) (-1.54046345e-16,0.00000000e+00) (7.55732713e-15,0.00000000e+00) + (4.94211684e-01,0.00000000e+00) (-4.27802078e-18,0.00000000e+00) Row 10 - (-1.70374775e-16,0.00000000e+00) (9.11804995e-18,0.00000000e+00) (-1.92253070e-17,0.00000000e+00) (5.65054247e-17,0.00000000e+00) (1.55875775e+00,0.00000000e+00) (-1.20174341e-16,0.00000000e+00) (-4.65004301e-17,0.00000000e+00) (-4.60377909e-16,0.00000000e+00) - (-9.04548285e-17,0.00000000e+00) (4.94211725e-01,0.00000000e+00) + (-3.10730391e-17,0.00000000e+00) (-4.29081455e-17,0.00000000e+00) (7.88270105e-17,0.00000000e+00) (-1.57762924e-16,0.00000000e+00) (1.55875775e+00,0.00000000e+00) (1.02688337e-16,0.00000000e+00) (-2.27816446e-17,0.00000000e+00) (-1.88001542e-15,0.00000000e+00) + (-4.27802078e-18,0.00000000e+00) (4.94211684e-01,0.00000000e+00) diff --git a/tests/02_NAO_Gamma/scf_out_dh/dhk_ref/dvxckz_iat2_nao.txt b/tests/02_NAO_Gamma/scf_out_dh/dhk_ref/dvxckz_iat2_nao.txt index b7785784c23..6962a3588f6 100644 --- a/tests/02_NAO_Gamma/scf_out_dh/dhk_ref/dvxckz_iat2_nao.txt +++ b/tests/02_NAO_Gamma/scf_out_dh/dhk_ref/dvxckz_iat2_nao.txt @@ -6,32 +6,32 @@ # columns 10 #------------------------------------------------------------------------ Row 1 - (1.31436954e-01,0.00000000e+00) (8.80024452e-02,0.00000000e+00) (3.96976644e-02,0.00000000e+00) (-1.04521339e-14,0.00000000e+00) (9.67646600e-14,0.00000000e+00) (3.72934005e-01,0.00000000e+00) (3.17817605e-01,0.00000000e+00) (-1.96391171e-01,0.00000000e+00) - (7.59294673e-15,0.00000000e+00) (8.33325498e-15,0.00000000e+00) + (1.31436960e-01,0.00000000e+00) (8.80019359e-02,0.00000000e+00) (3.96976732e-02,0.00000000e+00) (-1.65287134e-13,0.00000000e+00) (-3.65785593e-16,0.00000000e+00) (3.72934109e-01,0.00000000e+00) (3.17817278e-01,0.00000000e+00) (-1.96391142e-01,0.00000000e+00) + (-3.14667326e-14,0.00000000e+00) (-2.38007819e-14,0.00000000e+00) Row 2 - (8.80024452e-02,0.00000000e+00) (7.18995755e-02,0.00000000e+00) (3.37971674e-02,0.00000000e+00) (-8.96187917e-14,0.00000000e+00) (6.60742059e-14,0.00000000e+00) (3.17818283e-01,0.00000000e+00) (3.73922747e-01,0.00000000e+00) (-4.01069217e-01,0.00000000e+00) - (-5.30519162e-14,0.00000000e+00) (1.20989238e-14,0.00000000e+00) + (8.80019359e-02,0.00000000e+00) (7.18999651e-02,0.00000000e+00) (3.37973950e-02,0.00000000e+00) (-1.63415679e-13,0.00000000e+00) (-5.43734621e-15,0.00000000e+00) (3.17817967e-01,0.00000000e+00) (3.73923548e-01,0.00000000e+00) (-4.01069222e-01,0.00000000e+00) + (-5.95946160e-14,0.00000000e+00) (4.19767966e-15,0.00000000e+00) Row 3 - (3.96976644e-02,0.00000000e+00) (3.37971674e-02,0.00000000e+00) (1.36525573e-01,0.00000000e+00) (-3.75296984e-14,0.00000000e+00) (-5.83383333e-14,0.00000000e+00) (1.96130944e-01,0.00000000e+00) (4.02051112e-01,0.00000000e+00) (5.28146983e-01,0.00000000e+00) - (-1.31240410e-14,0.00000000e+00) (4.83568124e-15,0.00000000e+00) + (3.96976732e-02,0.00000000e+00) (3.37973950e-02,0.00000000e+00) (1.36525513e-01,0.00000000e+00) (-3.82840334e-14,0.00000000e+00) (-3.08727394e-14,0.00000000e+00) (1.96130864e-01,0.00000000e+00) (4.02051203e-01,0.00000000e+00) (5.28146979e-01,0.00000000e+00) + (-8.93204815e-15,0.00000000e+00) (-3.07492039e-14,0.00000000e+00) Row 4 - (-1.04746853e-14,0.00000000e+00) (-8.96187917e-14,0.00000000e+00) (-3.75305658e-14,0.00000000e+00) (1.25485678e-01,0.00000000e+00) (8.67285163e-14,0.00000000e+00) (6.05907612e-15,0.00000000e+00) (-5.09040255e-14,0.00000000e+00) (2.97094970e-14,0.00000000e+00) - (4.50380361e-01,0.00000000e+00) (2.86731204e-14,0.00000000e+00) + (-1.65288801e-13,0.00000000e+00) (-1.63425341e-13,0.00000000e+00) (-3.82840198e-14,0.00000000e+00) (1.25486082e-01,0.00000000e+00) (-3.31034683e-14,0.00000000e+00) (-6.46782324e-14,0.00000000e+00) (1.65685796e-15,0.00000000e+00) (1.26395771e-13,0.00000000e+00) + (4.50380397e-01,0.00000000e+00) (-1.37776296e-14,0.00000000e+00) Row 5 - (9.67694305e-14,0.00000000e+00) (6.60655323e-14,0.00000000e+00) (-5.83478743e-14,0.00000000e+00) (8.67198427e-14,0.00000000e+00) (1.25485678e-01,0.00000000e+00) (2.73628420e-14,0.00000000e+00) (-1.66664778e-14,0.00000000e+00) (-3.07102502e-14,0.00000000e+00) - (2.86756137e-14,0.00000000e+00) (4.50380361e-01,0.00000000e+00) + (-3.66259667e-16,0.00000000e+00) (-5.43128791e-15,0.00000000e+00) (-3.08692429e-14,0.00000000e+00) (-3.31039274e-14,0.00000000e+00) (1.25486082e-01,0.00000000e+00) (-1.14247138e-14,0.00000000e+00) (-1.66792501e-14,0.00000000e+00) (1.42362988e-14,0.00000000e+00) + (-1.37748912e-14,0.00000000e+00) (4.50380397e-01,0.00000000e+00) Row 6 - (3.72934005e-01,0.00000000e+00) (3.17818283e-01,0.00000000e+00) (1.96130944e-01,0.00000000e+00) (6.05907612e-15,0.00000000e+00) (2.73628420e-14,0.00000000e+00) (1.31237310e-01,0.00000000e+00) (8.86104491e-02,0.00000000e+00) (-3.85938779e-02,0.00000000e+00) - (-1.69809821e-14,0.00000000e+00) (2.38505835e-14,0.00000000e+00) + (3.72934109e-01,0.00000000e+00) (3.17817967e-01,0.00000000e+00) (1.96130864e-01,0.00000000e+00) (-6.46782324e-14,0.00000000e+00) (-1.14247138e-14,0.00000000e+00) (1.31237271e-01,0.00000000e+00) (8.86098440e-02,0.00000000e+00) (-3.85939539e-02,0.00000000e+00) + (4.90156883e-14,0.00000000e+00) (-5.70174406e-14,0.00000000e+00) Row 7 - (3.17817605e-01,0.00000000e+00) (3.73922747e-01,0.00000000e+00) (4.02051112e-01,0.00000000e+00) (-5.09040255e-14,0.00000000e+00) (-1.66664778e-14,0.00000000e+00) (8.86104491e-02,0.00000000e+00) (6.86616431e-02,0.00000000e+00) (-3.80538803e-02,0.00000000e+00) - (-1.14021153e-13,0.00000000e+00) (6.48015052e-14,0.00000000e+00) + (3.17817278e-01,0.00000000e+00) (3.73923548e-01,0.00000000e+00) (4.02051203e-01,0.00000000e+00) (1.65685796e-15,0.00000000e+00) (-1.66792501e-14,0.00000000e+00) (8.86098440e-02,0.00000000e+00) (6.86619465e-02,0.00000000e+00) (-3.80540915e-02,0.00000000e+00) + (7.22310594e-14,0.00000000e+00) (-4.97797071e-14,0.00000000e+00) Row 8 - (-1.96391171e-01,0.00000000e+00) (-4.01069217e-01,0.00000000e+00) (5.28146983e-01,0.00000000e+00) (2.97094970e-14,0.00000000e+00) (-3.07102502e-14,0.00000000e+00) (-3.85938779e-02,0.00000000e+00) (-3.80538803e-02,0.00000000e+00) (1.30205320e-01,0.00000000e+00) - (-4.12771764e-15,0.00000000e+00) (1.52752355e-15,0.00000000e+00) + (-1.96391142e-01,0.00000000e+00) (-4.01069222e-01,0.00000000e+00) (5.28146979e-01,0.00000000e+00) (1.26395771e-13,0.00000000e+00) (1.42362988e-14,0.00000000e+00) (-3.85939539e-02,0.00000000e+00) (-3.80540915e-02,0.00000000e+00) (1.30205172e-01,0.00000000e+00) + (5.64190318e-14,0.00000000e+00) (-1.73800819e-14,0.00000000e+00) Row 9 - (7.59294673e-15,0.00000000e+00) (-5.30519162e-14,0.00000000e+00) (-1.31240410e-14,0.00000000e+00) (4.50380361e-01,0.00000000e+00) (2.86756137e-14,0.00000000e+00) (-1.69706822e-14,0.00000000e+00) (-1.14021587e-13,0.00000000e+00) (-4.14245601e-15,0.00000000e+00) - (1.18090597e-01,0.00000000e+00) (-2.30634479e-14,0.00000000e+00) + (-3.14667326e-14,0.00000000e+00) (-5.95946160e-14,0.00000000e+00) (-8.93204815e-15,0.00000000e+00) (4.50380397e-01,0.00000000e+00) (-1.37748912e-14,0.00000000e+00) (4.90366541e-14,0.00000000e+00) (7.22451690e-14,0.00000000e+00) (5.64070180e-14,0.00000000e+00) + (1.18091036e-01,0.00000000e+00) (2.21982918e-14,0.00000000e+00) Row 10 - (8.33325498e-15,0.00000000e+00) (1.20989238e-14,0.00000000e+00) (4.83568124e-15,0.00000000e+00) (2.86731204e-14,0.00000000e+00) (4.50380361e-01,0.00000000e+00) (2.38393069e-14,0.00000000e+00) (6.47939157e-14,0.00000000e+00) (1.53318850e-15,0.00000000e+00) - (-2.30627973e-14,0.00000000e+00) (1.18090597e-01,0.00000000e+00) + (-2.38007819e-14,0.00000000e+00) (4.19767966e-15,0.00000000e+00) (-3.07492039e-14,0.00000000e+00) (-1.37776296e-14,0.00000000e+00) (4.50380397e-01,0.00000000e+00) (-5.70283230e-14,0.00000000e+00) (-4.97652864e-14,0.00000000e+00) (-1.73799535e-14,0.00000000e+00) + (2.21948682e-14,0.00000000e+00) (1.18091036e-01,0.00000000e+00) diff --git a/tests/02_NAO_Gamma/scf_out_dh/result.ref b/tests/02_NAO_Gamma/scf_out_dh/result.ref index 52631e61b51..de19b0f2c76 100644 --- a/tests/02_NAO_Gamma/scf_out_dh/result.ref +++ b/tests/02_NAO_Gamma/scf_out_dh/result.ref @@ -1,4 +1,4 @@ -etotref -31.60025033377112 +etotref -31.60025016751435 etotperatomref -15.8001251669 Compare_dhkz_iat2_nao_pass 0 Compare_dtkz_iat2_nao_pass 0 diff --git a/tests/02_NAO_Gamma/scf_out_hk/result.ref b/tests/02_NAO_Gamma/scf_out_hk/result.ref index 768476ba124..0a71b828732 100644 --- a/tests/02_NAO_Gamma/scf_out_hk/result.ref +++ b/tests/02_NAO_Gamma/scf_out_hk/result.ref @@ -1,5 +1,5 @@ -etotref -204.106280612482 -etotperatomref -102.0531403062 +etotref -204.1062810637854 +etotperatomref -102.0531405319 CompareH_pass 0 CompareS_pass 0 pointgroupref T_d diff --git a/tests/02_NAO_Gamma/scf_out_hk_spin2/hrs1_nao.csr.ref b/tests/02_NAO_Gamma/scf_out_hk_spin2/hrs1_nao.csr.ref index 50e89733b66..48942bc9584 100644 --- a/tests/02_NAO_Gamma/scf_out_hk_spin2/hrs1_nao.csr.ref +++ b/tests/02_NAO_Gamma/scf_out_hk_spin2/hrs1_nao.csr.ref @@ -28,9 +28,9 @@ 0 0 0 16 # CSR values - -4.41384784e-01 -1.34271954e-02 9.28266293e-01 -3.35386337e-02 9.28266293e-01 -3.35386337e-02 - 9.28266293e-01 -3.35386337e-02 -1.34271954e-02 -4.41384784e-01 -3.35386337e-02 9.28266293e-01 - -3.35386337e-02 9.28266293e-01 -3.35386337e-02 9.28266293e-01 + -4.41384810e-01 -1.34271940e-02 9.28266416e-01 -3.35386295e-02 9.28266416e-01 -3.35386295e-02 + 9.28266416e-01 -3.35386295e-02 -1.34271940e-02 -4.41384810e-01 -3.35386295e-02 9.28266416e-01 + -3.35386295e-02 9.28266416e-01 -3.35386295e-02 9.28266416e-01 # CSR column indices 0 4 1 5 2 6 3 7 0 4 1 5 2 6 3 7 # CSR row pointers diff --git a/tests/02_NAO_Gamma/scf_out_hk_spin2/hrs2_nao.csr.ref b/tests/02_NAO_Gamma/scf_out_hk_spin2/hrs2_nao.csr.ref index 41706c30819..53cf147ed12 100644 --- a/tests/02_NAO_Gamma/scf_out_hk_spin2/hrs2_nao.csr.ref +++ b/tests/02_NAO_Gamma/scf_out_hk_spin2/hrs2_nao.csr.ref @@ -28,9 +28,9 @@ 0 0 0 16 # CSR values - -2.59060873e-01 -1.31300781e-02 1.12337072e+00 -3.44987412e-02 1.12337072e+00 -3.44987412e-02 - 1.12337072e+00 -3.44987412e-02 -1.31300781e-02 -2.59060873e-01 -3.44987412e-02 1.12337072e+00 - -3.44987412e-02 1.12337072e+00 -3.44987412e-02 1.12337072e+00 + -2.59060888e-01 -1.31300766e-02 1.12337090e+00 -3.44987404e-02 1.12337090e+00 -3.44987404e-02 + 1.12337090e+00 -3.44987404e-02 -1.31300766e-02 -2.59060888e-01 -3.44987404e-02 1.12337090e+00 + -3.44987404e-02 1.12337090e+00 -3.44987404e-02 1.12337090e+00 # CSR column indices 0 4 1 5 2 6 3 7 0 4 1 5 2 6 3 7 # CSR row pointers diff --git a/tests/02_NAO_Gamma/scf_out_hk_spin2/result.ref b/tests/02_NAO_Gamma/scf_out_hk_spin2/result.ref index 8b593363fac..a8b2353b142 100644 --- a/tests/02_NAO_Gamma/scf_out_hk_spin2/result.ref +++ b/tests/02_NAO_Gamma/scf_out_hk_spin2/result.ref @@ -1,5 +1,5 @@ -etotref -170.3619865737633 -etotperatomref -85.1809932869 +etotref -170.3619813328899 +etotperatomref -85.18099066640001 CompareH1_pass 0 CompareH2_pass 0 CompareS_pass 0 diff --git a/tests/02_NAO_Gamma/scf_out_hxc/Vxc_R_spin0.ref b/tests/02_NAO_Gamma/scf_out_hxc/Vxc_R_spin0.ref index 68418006680..e84e8e11025 100644 --- a/tests/02_NAO_Gamma/scf_out_hxc/Vxc_R_spin0.ref +++ b/tests/02_NAO_Gamma/scf_out_hxc/Vxc_R_spin0.ref @@ -2,6 +2,6 @@ STEP: 0 Matrix Dimension of Vxc_R_spin0(R): 26 Matrix number of Vxc_R_spin0(R): 1 0 0 0 132 - -6.99425500e-01 1.54630627e-01 -2.02590600e-02 -9.98372482e-02 1.54630627e-01 -3.63859528e-01 -9.98178110e-02 -1.36032667e-01 -6.10221093e-01 -2.05221537e-01 4.84073458e-03 3.86425460e-02 -6.54685745e-02 1.71711614e-02 -6.10221093e-01 -2.05221537e-01 4.84073458e-03 3.86425460e-02 -6.54685745e-02 1.71711614e-02 -6.10221093e-01 -2.05221537e-01 4.84073458e-03 3.86425460e-02 -6.54685745e-02 1.71711614e-02 -2.05221537e-01 -4.39113944e-01 -1.04968231e-03 -6.55024474e-02 2.36444413e-02 -6.86923692e-02 -2.05221537e-01 -4.39113944e-01 -1.04968231e-03 -6.55024474e-02 2.36444413e-02 -6.86923692e-02 -2.05221537e-01 -4.39113944e-01 -1.04968231e-03 -6.55024474e-02 2.36444413e-02 -6.86923692e-02 -6.98160574e-01 -4.48366310e-03 4.84073458e-03 -1.04968231e-03 -6.99822165e-01 -1.71459508e-02 6.86343042e-02 -3.03794506e-04 4.84073458e-03 -1.04968231e-03 -6.99822165e-01 -1.71459508e-02 6.86343042e-02 -3.03794506e-04 -6.98160574e-01 -4.48366310e-03 4.84073458e-03 -1.04968231e-03 -6.99822165e-01 -1.71459508e-02 6.86343042e-02 -3.03794506e-04 -2.02590600e-02 -9.98178110e-02 -6.99426855e-01 1.54629055e-01 -9.98372482e-02 -1.36032667e-01 1.54629055e-01 -3.63863991e-01 3.86425460e-02 -6.55024474e-02 -1.71459508e-02 -6.10223512e-01 -2.05219163e-01 -4.84033739e-03 3.86425460e-02 -6.55024474e-02 -1.71459508e-02 -6.10223512e-01 -2.05219163e-01 -4.84033739e-03 3.86425460e-02 -6.55024474e-02 -1.71459508e-02 -6.10223512e-01 -2.05219163e-01 -4.84033739e-03 -6.54685745e-02 2.36444413e-02 6.86343042e-02 -2.05219163e-01 -4.39128101e-01 1.04971294e-03 -6.54685745e-02 2.36444413e-02 6.86343042e-02 -2.05219163e-01 -4.39128101e-01 1.04971294e-03 -6.54685745e-02 2.36444413e-02 6.86343042e-02 -2.05219163e-01 -4.39128101e-01 1.04971294e-03 -4.48366310e-03 -6.98168157e-01 1.71711614e-02 -6.86923692e-02 -3.03794506e-04 -4.84033739e-03 1.04971294e-03 -6.99823286e-01 1.71711614e-02 -6.86923692e-02 -3.03794506e-04 -4.84033739e-03 1.04971294e-03 -6.99823286e-01 -4.48366310e-03 -6.98168157e-01 1.71711614e-02 -6.86923692e-02 -3.03794506e-04 -4.84033739e-03 1.04971294e-03 -6.99823286e-01 + -6.9942550624066713e-01 1.5463063203530258e-01 -2.0259061403364437e-02 -9.9837251381793918e-02 1.5463063203530261e-01 -3.6385953345922240e-01 -9.9817821797355127e-02 -1.3603267237845876e-01 -6.1022109426536897e-01 -2.0522154128699752e-01 4.8407340904810386e-03 3.8642546267635781e-02 -6.5468569426473139e-02 1.7171162093130927e-02 -6.1022109426536986e-01 -2.0522154128699804e-01 4.8407340904811566e-03 3.8642546267635747e-02 -6.5468569426473361e-02 1.7171162093130958e-02 -6.1022109426537141e-01 -2.0522154128699774e-01 4.8407340904810525e-03 3.8642546267635650e-02 -6.5468569426473444e-02 1.7171162093130927e-02 -2.0522154128699752e-01 -4.3911394596234787e-01 -1.0496825783703756e-03 -6.5502453036844835e-02 2.3644439894162789e-02 -6.8692371198340776e-02 -2.0522154128699807e-01 -4.3911394596234765e-01 -1.0496825783703374e-03 -6.5502453036844863e-02 2.3644439894162733e-02 -6.8692371198340985e-02 -2.0522154128699774e-01 -4.3911394596234704e-01 -1.0496825783703097e-03 -6.5502453036844765e-02 2.3644439894162744e-02 -6.8692371198340874e-02 -6.9816057164905287e-01 -4.4836638432520261e-03 4.8407340904810525e-03 -1.0496825783703166e-03 -6.9982216647473372e-01 -1.7145947104826899e-02 6.8634301443793955e-02 -3.0379720520028755e-04 4.8407340904811566e-03 -1.0496825783703340e-03 -6.9982216647473305e-01 -1.7145947104826958e-02 6.8634301443793955e-02 -3.0379720520029043e-04 -6.9816057164905265e-01 -4.4836638432520148e-03 4.8407340904810595e-03 -1.0496825783703652e-03 -6.9982216647473172e-01 -1.7145947104826871e-02 6.8634301443794052e-02 -3.0379720520029281e-04 -2.0259061403364437e-02 -9.9817821797355127e-02 -6.9942685159720341e-01 1.5462905088272316e-01 -9.9837251381793918e-02 -1.3603267237845876e-01 1.5462905088272316e-01 -3.6386399049168405e-01 3.8642546267635781e-02 -6.5502453036844835e-02 -1.7145947104826871e-02 -6.1022350962873806e-01 -2.0521916205076804e-01 -4.8403369093619943e-03 3.8642546267635747e-02 -6.5502453036844863e-02 -1.7145947104826958e-02 -6.1022350962873628e-01 -2.0521916205076723e-01 -4.8403369093618972e-03 3.8642546267635650e-02 -6.5502453036844765e-02 -1.7145947104826899e-02 -6.1022350962873551e-01 -2.0521916205076698e-01 -4.8403369093619067e-03 -6.5468569426473139e-02 2.3644439894162789e-02 6.8634301443794052e-02 -2.0521916205076804e-01 -4.3912809569919353e-01 1.0497133323296077e-03 -6.5468569426473361e-02 2.3644439894162733e-02 6.8634301443793955e-02 -2.0521916205076723e-01 -4.3912809569919442e-01 1.0497133323295461e-03 -6.5468569426473444e-02 2.3644439894162744e-02 6.8634301443793955e-02 -2.0521916205076704e-01 -4.3912809569919392e-01 1.0497133323295717e-03 -4.4836638432520261e-03 -6.9816816530558246e-01 1.7171162093130927e-02 -6.8692371198340874e-02 -3.0379720520028755e-04 -4.8403369093618998e-03 1.0497133323295604e-03 -6.9982329620404016e-01 1.7171162093130958e-02 -6.8692371198340985e-02 -3.0379720520029043e-04 -4.8403369093618902e-03 1.0497133323295487e-03 -6.9982329620403749e-01 -4.4836638432520148e-03 -6.9816816530558423e-01 1.7171162093130927e-02 -6.8692371198340776e-02 -3.0379720520029281e-04 -4.8403369093619805e-03 1.0497133323296034e-03 -6.9982329620404315e-01 0 1 13 14 0 1 13 14 2 5 12 15 18 25 3 6 10 16 19 23 4 7 9 17 20 22 2 5 12 15 18 25 3 6 10 16 19 23 4 7 9 17 20 22 8 21 4 7 9 17 20 22 3 6 10 16 19 23 11 24 2 5 12 15 18 25 0 1 13 14 0 1 13 14 2 5 12 15 18 25 3 6 10 16 19 23 4 7 9 17 20 22 2 5 12 15 18 25 3 6 10 16 19 23 4 7 9 17 20 22 8 21 4 7 9 17 20 22 3 6 10 16 19 23 11 24 2 5 12 15 18 25 0 4 8 14 20 26 32 38 44 46 52 58 60 66 70 74 80 86 92 98 104 110 112 118 124 126 132 diff --git a/tests/02_NAO_Gamma/scf_out_hxc/result.ref b/tests/02_NAO_Gamma/scf_out_hxc/result.ref index aeec3dc93ec..a4ac12eb009 100644 --- a/tests/02_NAO_Gamma/scf_out_hxc/result.ref +++ b/tests/02_NAO_Gamma/scf_out_hxc/result.ref @@ -1,5 +1,5 @@ -etotref -204.1062806122546 -etotperatomref -102.0531403061 +etotref -204.1062810637854 +etotperatomref -102.0531405319 CompareVXC_pass 0 CompareVXC_R_pass 0 CompareOrbXC_pass 0 diff --git a/tests/02_NAO_Gamma/scf_out_mul_spin2/result.ref b/tests/02_NAO_Gamma/scf_out_mul_spin2/result.ref index 27687807aa1..b577a2d231d 100644 --- a/tests/02_NAO_Gamma/scf_out_mul_spin2/result.ref +++ b/tests/02_NAO_Gamma/scf_out_mul_spin2/result.ref @@ -1,4 +1,4 @@ -etotref -6241.136458706423 -etotperatomref -3120.5682293532 +etotref -6241.136365147817 +etotperatomref -3120.5681825739 Compare_mulliken_pass 0 totaltimeref 2.10 diff --git a/tests/02_NAO_Gamma/scf_out_wf/wf_nao.txt.ref b/tests/02_NAO_Gamma/scf_out_wf/wf_nao.txt.ref index 2564c6eaaa5..218d5a11e01 100644 --- a/tests/02_NAO_Gamma/scf_out_wf/wf_nao.txt.ref +++ b/tests/02_NAO_Gamma/scf_out_wf/wf_nao.txt.ref @@ -1,132 +1,22 @@ 4 (number of bands) 10 (number of orbitals) 1 (band) --7.52496418e-01 (Ry) +-7.52496422e-01 (Ry) 2.00000000e+00 (Occupations) --5.37249487e-01 -3.63136816e-02 -1.54551764e-02 -1.19191565e-16 -1.59284822e-17 --5.37249487e-01 -3.63136816e-02 1.54551764e-02 2.12451464e-17 3.03128129e-17 +-5.37249489e-01 -3.63136857e-02 -1.54551699e-02 -1.62400655e-17 -4.70394604e-19 +-5.37249489e-01 -3.63136857e-02 1.54551699e-02 9.78267260e-17 -3.38947625e-17 2 (band) -4.36224330e-01 (Ry) +4.36224324e-01 (Ry) 0.00000000e+00 (Occupations) --1.75220321e+00 4.89000231e-01 -1.46636166e-02 -3.75337914e-16 3.10488640e-17 -1.75220321e+00 -4.89000231e-01 -1.46636166e-02 -1.62622744e-16 -1.36393585e-16 +-1.75220320e+00 4.89000219e-01 -1.46636173e-02 -1.56387439e-17 -8.51131418e-17 +1.75220320e+00 -4.89000219e-01 -1.46636173e-02 -4.95459470e-16 1.58162922e-16 3 (band) -7.55896164e-01 (Ry) +7.55896145e-01 (Ry) 0.00000000e+00 (Occupations) --3.64651189e-02 -5.58469078e-01 -2.64548038e-02 -5.47981135e-16 6.48096889e-17 --3.64651189e-02 -5.58469078e-01 2.64548038e-02 -4.95153470e-18 7.06211027e-17 +-3.64651202e-02 -5.58469082e-01 -2.64547929e-02 2.91840784e-16 2.22354431e-17 +-3.64651202e-02 -5.58469082e-01 2.64547929e-02 -1.08437470e-15 1.90331936e-16 4 (band) -1.96389784e+00 (Ry) +1.96389781e+00 (Ry) 0.00000000e+00 (Occupations) -1.26652517e+00 -9.10167235e-01 6.18452659e-01 1.02138681e-15 1.56970423e-17 --1.26652517e+00 9.10167235e-01 6.18452659e-01 1.31898805e-15 2.77656413e-16 -4 (number of bands) -10 (number of orbitals) -1 (band) --7.52496418e-01 (Ry) -2.00000000e+00 (Occupations) --5.37249487e-01 -3.63136816e-02 -1.54551764e-02 -1.19191565e-16 -1.59284822e-17 --5.37249487e-01 -3.63136816e-02 1.54551764e-02 2.12451464e-17 3.03128129e-17 -2 (band) -4.36224330e-01 (Ry) -0.00000000e+00 (Occupations) --1.75220321e+00 4.89000231e-01 -1.46636166e-02 -3.75337914e-16 3.10488640e-17 -1.75220321e+00 -4.89000231e-01 -1.46636166e-02 -1.62622744e-16 -1.36393585e-16 -3 (band) -7.55896164e-01 (Ry) -0.00000000e+00 (Occupations) --3.64651189e-02 -5.58469078e-01 -2.64548038e-02 -5.47981135e-16 6.48096889e-17 --3.64651189e-02 -5.58469078e-01 2.64548038e-02 -4.95153470e-18 7.06211027e-17 -4 (band) -1.96389784e+00 (Ry) -0.00000000e+00 (Occupations) -1.26652517e+00 -9.10167235e-01 6.18452659e-01 1.02138681e-15 1.56970423e-17 --1.26652517e+00 9.10167235e-01 6.18452659e-01 1.31898805e-15 2.77656413e-16 -4 (number of bands) -10 (number of orbitals) -1 (band) --7.52496418e-01 (Ry) -2.00000000e+00 (Occupations) --5.37249487e-01 -3.63136816e-02 -1.54551764e-02 -1.19191565e-16 -1.59284822e-17 --5.37249487e-01 -3.63136816e-02 1.54551764e-02 2.12451464e-17 3.03128129e-17 -2 (band) -4.36224330e-01 (Ry) -0.00000000e+00 (Occupations) --1.75220321e+00 4.89000231e-01 -1.46636166e-02 -3.75337914e-16 3.10488640e-17 -1.75220321e+00 -4.89000231e-01 -1.46636166e-02 -1.62622744e-16 -1.36393585e-16 -3 (band) -7.55896164e-01 (Ry) -0.00000000e+00 (Occupations) --3.64651189e-02 -5.58469078e-01 -2.64548038e-02 -5.47981135e-16 6.48096889e-17 --3.64651189e-02 -5.58469078e-01 2.64548038e-02 -4.95153470e-18 7.06211027e-17 -4 (band) -1.96389784e+00 (Ry) -0.00000000e+00 (Occupations) -1.26652517e+00 -9.10167235e-01 6.18452659e-01 1.02138681e-15 1.56970423e-17 --1.26652517e+00 9.10167235e-01 6.18452659e-01 1.31898805e-15 2.77656413e-16 -4 (number of bands) -10 (number of orbitals) -1 (band) --7.52496418e-01 (Ry) -2.00000000e+00 (Occupations) --5.37249487e-01 -3.63136816e-02 -1.54551764e-02 -1.19191565e-16 -1.59284822e-17 --5.37249487e-01 -3.63136816e-02 1.54551764e-02 2.12451464e-17 3.03128129e-17 -2 (band) -4.36224330e-01 (Ry) -0.00000000e+00 (Occupations) --1.75220321e+00 4.89000231e-01 -1.46636166e-02 -3.75337914e-16 3.10488640e-17 -1.75220321e+00 -4.89000231e-01 -1.46636166e-02 -1.62622744e-16 -1.36393585e-16 -3 (band) -7.55896164e-01 (Ry) -0.00000000e+00 (Occupations) --3.64651189e-02 -5.58469078e-01 -2.64548038e-02 -5.47981135e-16 6.48096889e-17 --3.64651189e-02 -5.58469078e-01 2.64548038e-02 -4.95153470e-18 7.06211027e-17 -4 (band) -1.96389784e+00 (Ry) -0.00000000e+00 (Occupations) -1.26652517e+00 -9.10167235e-01 6.18452659e-01 1.02138681e-15 1.56970423e-17 --1.26652517e+00 9.10167235e-01 6.18452659e-01 1.31898805e-15 2.77656413e-16 -4 (number of bands) -10 (number of orbitals) -1 (band) --7.52496418e-01 (Ry) -2.00000000e+00 (Occupations) --5.37249487e-01 -3.63136816e-02 -1.54551764e-02 -1.19191565e-16 -1.59284822e-17 --5.37249487e-01 -3.63136816e-02 1.54551764e-02 2.12451464e-17 3.03128129e-17 -2 (band) -4.36224330e-01 (Ry) -0.00000000e+00 (Occupations) --1.75220321e+00 4.89000231e-01 -1.46636166e-02 -3.75337914e-16 3.10488640e-17 -1.75220321e+00 -4.89000231e-01 -1.46636166e-02 -1.62622744e-16 -1.36393585e-16 -3 (band) -7.55896164e-01 (Ry) -0.00000000e+00 (Occupations) --3.64651189e-02 -5.58469078e-01 -2.64548038e-02 -5.47981135e-16 6.48096889e-17 --3.64651189e-02 -5.58469078e-01 2.64548038e-02 -4.95153470e-18 7.06211027e-17 -4 (band) -1.96389784e+00 (Ry) -0.00000000e+00 (Occupations) -1.26652517e+00 -9.10167235e-01 6.18452659e-01 1.02138681e-15 1.56970423e-17 --1.26652517e+00 9.10167235e-01 6.18452659e-01 1.31898805e-15 2.77656413e-16 -4 (number of bands) -10 (number of orbitals) -1 (band) --7.52496418e-01 (Ry) -2.00000000e+00 (Occupations) --5.37249487e-01 -3.63136816e-02 -1.54551764e-02 -1.19191565e-16 -1.59284822e-17 --5.37249487e-01 -3.63136816e-02 1.54551764e-02 2.12451464e-17 3.03128129e-17 -2 (band) -4.36224330e-01 (Ry) -0.00000000e+00 (Occupations) --1.75220321e+00 4.89000231e-01 -1.46636166e-02 -3.75337914e-16 3.10488640e-17 -1.75220321e+00 -4.89000231e-01 -1.46636166e-02 -1.62622744e-16 -1.36393585e-16 -3 (band) -7.55896164e-01 (Ry) -0.00000000e+00 (Occupations) --3.64651189e-02 -5.58469078e-01 -2.64548038e-02 -5.47981135e-16 6.48096889e-17 --3.64651189e-02 -5.58469078e-01 2.64548038e-02 -4.95153470e-18 7.06211027e-17 -4 (band) -1.96389784e+00 (Ry) -0.00000000e+00 (Occupations) -1.26652517e+00 -9.10167235e-01 6.18452659e-01 1.02138681e-15 1.56970423e-17 --1.26652517e+00 9.10167235e-01 6.18452659e-01 1.31898805e-15 2.77656413e-16 +1.26652518e+00 -9.10167252e-01 6.18452646e-01 7.53832149e-16 2.04631975e-16 +-1.26652518e+00 9.10167252e-01 6.18452646e-01 -1.36956055e-16 3.98397012e-17 diff --git a/tests/02_NAO_Gamma/scf_solvation/result.ref b/tests/02_NAO_Gamma/scf_solvation/result.ref index d5196538b78..30ff1c28325 100644 --- a/tests/02_NAO_Gamma/scf_solvation/result.ref +++ b/tests/02_NAO_Gamma/scf_solvation/result.ref @@ -1,7 +1,7 @@ -etotref -443.7852518392996899 -etotperatomref -147.9284172798 +etotref -443.7853002083373 +etotperatomref -147.9284334028 totalforceref 187.944966 totalstressref 4511.632916 -esolelref -18.2295218889 +esolelref -18.2295196494 esolcavref 0.2142940852 totaltimeref 0.26 diff --git a/tests/02_NAO_Gamma/scf_u_spin2/result.ref b/tests/02_NAO_Gamma/scf_u_spin2/result.ref index 683704c9155..ed0d2f042e0 100644 --- a/tests/02_NAO_Gamma/scf_u_spin2/result.ref +++ b/tests/02_NAO_Gamma/scf_u_spin2/result.ref @@ -1,5 +1,5 @@ -etotref -6354.4261920423568881 -etotperatomref -1588.6065480106 +etotref -6354.426315806631 +etotperatomref -1588.6065789517 totalforceref 223.502592 -totalstressref 51697.375986 +totalstressref 51697.359894 totaltimeref 9.00 diff --git a/tests/02_NAO_Gamma/scf_u_spin2_old/result.ref b/tests/02_NAO_Gamma/scf_u_spin2_old/result.ref index afd5b985d03..fceab2cb89e 100644 --- a/tests/02_NAO_Gamma/scf_u_spin2_old/result.ref +++ b/tests/02_NAO_Gamma/scf_u_spin2_old/result.ref @@ -1,3 +1,3 @@ -etotref -6304.2287463338798261 -etotperatomref -1576.0571865835 +etotref -6304.228871591055 +etotperatomref -1576.0572178978 totaltimeref 1.17 diff --git a/tests/02_NAO_Gamma/scf_upf100/result.ref b/tests/02_NAO_Gamma/scf_upf100/result.ref index d5a605340da..13592abec14 100644 --- a/tests/02_NAO_Gamma/scf_upf100/result.ref +++ b/tests/02_NAO_Gamma/scf_upf100/result.ref @@ -1,3 +1,3 @@ -etotref -1026.849669039083 -etotperatomref -85.5708057533 +etotref -1026.849696909972 +etotperatomref -85.5708080758 totaltimeref 2.05 diff --git a/tests/03_NAO_multik/get_wf/result.ref b/tests/03_NAO_multik/get_wf/result.ref index 08bff6e2899..9206231c4b1 100644 --- a/tests/03_NAO_multik/get_wf/result.ref +++ b/tests/03_NAO_multik/get_wf/result.ref @@ -10,30 +10,30 @@ wfi1s1k1_wfc_fp_ny 32 wfi1s1k1_wfc_fp_nz 32 wfi1s1k1_wfc_fp_voxel 3.051757812500e-02 wfi1s1k1_wfc_fp_rms 3.162277139505e-02 -wfi1s1k1_wfc_fp_power_0 6.287829393021e-01 -wfi1s1k1_wfc_fp_power_1 8.656815076749e-01 -wfi1s1k1_wfc_fp_power_2 1.218163910570e+00 +wfi1s1k1_wfc_fp_power_0 0.6287831529809 +wfi1s1k1_wfc_fp_power_1 0.8656816872019 +wfi1s1k1_wfc_fp_power_2 1.21816408213 wfi1s1k1_wfc_fp_power_3 3.748811143267e-01 -wfi1s1k1_wfc_fp_power_4 5.964589050218e-01 -wfi1s1k1_wfc_fp_power_5 8.871004831082e-01 -wfi1s1k1_wfc_fp_power_6 1.452480495960e+00 +wfi1s1k1_wfc_fp_power_4 0.5964590751141 +wfi1s1k1_wfc_fp_power_5 0.8871007294664 +wfi1s1k1_wfc_fp_power_6 1.452480691106 wfi1s1k1_wfc_fp_power_7 1.467788450344e+00 -wfi1s1k1_wfc_fp_cross_0_re -1.206504196528e-01 -wfi1s1k1_wfc_fp_cross_0_im -7.278524844588e-01 -wfi1s1k1_wfc_fp_cross_1_re -8.715457764163e-01 -wfi1s1k1_wfc_fp_cross_1_im 5.430929297168e-01 +wfi1s1k1_wfc_fp_cross_0_re -0.1206505699599 +wfi1s1k1_wfc_fp_cross_0_im -0.7278526641601 +wfi1s1k1_wfc_fp_cross_1_re -0.8715460984591 +wfi1s1k1_wfc_fp_cross_1_im 0.5430927509805 wfi1s1k1_wfc_fp_cross_2_re -6.427364336380e-01 -wfi1s1k1_wfc_fp_cross_2_im 2.087019911292e-01 +wfi1s1k1_wfc_fp_cross_2_im 0.2087020860971 wfi1s1k1_wfc_fp_cross_3_re -4.073116839971e-01 wfi1s1k1_wfc_fp_cross_3_im -2.402048522493e-01 -wfi1s1k1_wfc_fp_cross_4_re 4.556409298556e-01 -wfi1s1k1_wfc_fp_cross_4_im 5.670188055429e-01 +wfi1s1k1_wfc_fp_cross_4_re 0.4556410304867 +wfi1s1k1_wfc_fp_cross_4_im 0.5670189873079 wfi1s1k1_wfc_fp_cross_5_re 3.954643003397e-01 -wfi1s1k1_wfc_fp_cross_5_im 1.064003823691e+00 +wfi1s1k1_wfc_fp_cross_5_im 1.064004063425 wfi1s1k1_wfc_fp_cross_6_re 1.018375161039e+00 -wfi1s1k1_wfc_fp_cross_6_im 1.046348951211e+00 +wfi1s1k1_wfc_fp_cross_6_im 1.046349081556 wfi1s1k1_wfc_fp_cross_7_re -6.452809060783e-01 -wfi1s1k1_wfc_fp_cross_7_im 7.117112394303e-01 +wfi1s1k1_wfc_fp_cross_7_im 0.7117113707753 wfi1s1k2_wfc_fp_components 1 wfi1s1k2_wfc_fp_nx 32 wfi1s1k2_wfc_fp_ny 32 @@ -41,29 +41,29 @@ wfi1s1k2_wfc_fp_nz 32 wfi1s1k2_wfc_fp_voxel 3.051757812500e-02 wfi1s1k2_wfc_fp_rms 3.162276224997e-02 wfi1s1k2_wfc_fp_power_0 2.524737012629e+00 -wfi1s1k2_wfc_fp_power_1 1.892367272469e+00 -wfi1s1k2_wfc_fp_power_2 2.620869280281e+00 +wfi1s1k2_wfc_fp_power_1 1.892367615616 +wfi1s1k2_wfc_fp_power_2 2.620868995208 wfi1s1k2_wfc_fp_power_3 3.141000940040e-01 -wfi1s1k2_wfc_fp_power_4 3.462864615555e+00 -wfi1s1k2_wfc_fp_power_5 7.470414590771e-01 +wfi1s1k2_wfc_fp_power_4 3.462864900046 +wfi1s1k2_wfc_fp_power_5 0.747041157569 wfi1s1k2_wfc_fp_power_6 1.018071210697e-01 -wfi1s1k2_wfc_fp_power_7 5.470648285045e-02 -wfi1s1k2_wfc_fp_cross_0_re -2.174902985906e+00 -wfi1s1k2_wfc_fp_cross_0_im -2.180061838291e-01 -wfi1s1k2_wfc_fp_cross_1_re -1.119378124352e+00 -wfi1s1k2_wfc_fp_cross_1_im 1.925263583551e+00 +wfi1s1k2_wfc_fp_power_7 0.05470636947589 +wfi1s1k2_wfc_fp_cross_0_re -2.174903197236 +wfi1s1k2_wfc_fp_cross_0_im -0.21800579947 +wfi1s1k2_wfc_fp_cross_1_re -1.119378504737 +wfi1s1k2_wfc_fp_cross_1_im 1.925263455851 wfi1s1k2_wfc_fp_cross_2_re -4.895499628713e-01 wfi1s1k2_wfc_fp_cross_2_im 7.639084507722e-01 wfi1s1k2_wfc_fp_cross_3_re 1.032149013745e+00 -wfi1s1k2_wfc_fp_cross_3_im -1.495142625120e-01 -wfi1s1k2_wfc_fp_cross_4_re 1.570278355443e+00 -wfi1s1k2_wfc_fp_cross_4_im -3.480363794450e-01 -wfi1s1k2_wfc_fp_cross_5_re -1.222154277528e-01 -wfi1s1k2_wfc_fp_cross_5_im 2.472195977012e-01 +wfi1s1k2_wfc_fp_cross_3_im -0.1495145260339 +wfi1s1k2_wfc_fp_cross_4_re 1.570278141607 +wfi1s1k2_wfc_fp_cross_4_im -0.3480361495975 +wfi1s1k2_wfc_fp_cross_5_re -0.1222155364113 +wfi1s1k2_wfc_fp_cross_5_im 0.2472194773184 wfi1s1k2_wfc_fp_cross_6_re -6.319300999723e-03 wfi1s1k2_wfc_fp_cross_6_im -7.436111858846e-02 wfi1s1k2_wfc_fp_cross_7_re 1.316015295989e-01 -wfi1s1k2_wfc_fp_cross_7_im -3.475636912718e-01 +wfi1s1k2_wfc_fp_cross_7_im -0.3475633081414 wfi1s1k3_wfc_fp_components 1 wfi1s1k3_wfc_fp_nx 32 wfi1s1k3_wfc_fp_ny 32 @@ -72,58 +72,58 @@ wfi1s1k3_wfc_fp_voxel 3.051757812500e-02 wfi1s1k3_wfc_fp_rms 3.162276224997e-02 wfi1s1k3_wfc_fp_power_0 2.313507704333e+00 wfi1s1k3_wfc_fp_power_1 2.060180194920e-01 -wfi1s1k3_wfc_fp_power_2 8.162920828751e-01 +wfi1s1k3_wfc_fp_power_2 0.8162921997643 wfi1s1k3_wfc_fp_power_3 4.732846130929e-01 -wfi1s1k3_wfc_fp_power_4 3.067358809891e+00 +wfi1s1k3_wfc_fp_power_4 3.067359154037 wfi1s1k3_wfc_fp_power_5 1.477067518711e-02 -wfi1s1k3_wfc_fp_power_6 1.085853750650e+00 +wfi1s1k3_wfc_fp_power_6 1.085854273835 wfi1s1k3_wfc_fp_power_7 1.499756005976e+00 wfi1s1k3_wfc_fp_cross_0_re -5.812854450398e-01 -wfi1s1k3_wfc_fp_cross_0_im 3.724667860509e-01 +wfi1s1k3_wfc_fp_cross_0_im 0.3724669925293 wfi1s1k3_wfc_fp_cross_1_re 9.613355753700e-03 wfi1s1k3_wfc_fp_cross_1_im 4.099737328562e-01 -wfi1s1k3_wfc_fp_cross_2_re -1.644493645010e-01 +wfi1s1k3_wfc_fp_cross_2_re -0.1644495532352 wfi1s1k3_wfc_fp_cross_2_im 5.994121196052e-01 -wfi1s1k3_wfc_fp_cross_3_re 3.324201938447e-01 -wfi1s1k3_wfc_fp_cross_3_im 1.158115081622e+00 -wfi1s1k3_wfc_fp_cross_4_re 2.416356160416e-03 -wfi1s1k3_wfc_fp_cross_4_im 2.128406020621e-01 -wfi1s1k3_wfc_fp_cross_5_re -2.928396677299e-02 -wfi1s1k3_wfc_fp_cross_5_im 1.232121842254e-01 -wfi1s1k3_wfc_fp_cross_6_re 4.215207848078e-01 -wfi1s1k3_wfc_fp_cross_6_im 1.204506501487e+00 -wfi1s1k3_wfc_fp_cross_7_re 1.400764807800e+00 -wfi1s1k3_wfc_fp_cross_7_im 1.227825324577e+00 +wfi1s1k3_wfc_fp_cross_3_re 0.332420412805 +wfi1s1k3_wfc_fp_cross_3_im 1.158114980727 +wfi1s1k3_wfc_fp_cross_4_re 0.002416030275355 +wfi1s1k3_wfc_fp_cross_4_im 0.2128410607424 +wfi1s1k3_wfc_fp_cross_5_re -0.029283840923 +wfi1s1k3_wfc_fp_cross_5_im 0.1232125164215 +wfi1s1k3_wfc_fp_cross_6_re 0.4215209751939 +wfi1s1k3_wfc_fp_cross_6_im 1.204506743601 +wfi1s1k3_wfc_fp_cross_7_re 1.400764469694 +wfi1s1k3_wfc_fp_cross_7_im 1.227825706568 wfi1s2k1_wfc_fp_components 1 wfi1s2k1_wfc_fp_nx 32 wfi1s2k1_wfc_fp_ny 32 wfi1s2k1_wfc_fp_nz 32 wfi1s2k1_wfc_fp_voxel 3.051757812500e-02 wfi1s2k1_wfc_fp_rms 3.162277139505e-02 -wfi1s2k1_wfc_fp_power_0 6.287829393021e-01 -wfi1s2k1_wfc_fp_power_1 8.656815076749e-01 -wfi1s2k1_wfc_fp_power_2 1.218163910570e+00 +wfi1s2k1_wfc_fp_power_0 0.6287831529809 +wfi1s2k1_wfc_fp_power_1 0.8656816872019 +wfi1s2k1_wfc_fp_power_2 1.21816408213 wfi1s2k1_wfc_fp_power_3 3.748811143267e-01 -wfi1s2k1_wfc_fp_power_4 5.964589050218e-01 -wfi1s2k1_wfc_fp_power_5 8.871004831082e-01 -wfi1s2k1_wfc_fp_power_6 1.452480495960e+00 +wfi1s2k1_wfc_fp_power_4 0.5964590751141 +wfi1s2k1_wfc_fp_power_5 0.8871007294664 +wfi1s2k1_wfc_fp_power_6 1.452480691106 wfi1s2k1_wfc_fp_power_7 1.467788450344e+00 -wfi1s2k1_wfc_fp_cross_0_re -1.206504196528e-01 -wfi1s2k1_wfc_fp_cross_0_im -7.278524844588e-01 -wfi1s2k1_wfc_fp_cross_1_re -8.715457764163e-01 -wfi1s2k1_wfc_fp_cross_1_im 5.430929297168e-01 +wfi1s2k1_wfc_fp_cross_0_re -0.1206505699599 +wfi1s2k1_wfc_fp_cross_0_im -0.7278526641601 +wfi1s2k1_wfc_fp_cross_1_re -0.8715460984591 +wfi1s2k1_wfc_fp_cross_1_im 0.5430927509805 wfi1s2k1_wfc_fp_cross_2_re -6.427364336380e-01 -wfi1s2k1_wfc_fp_cross_2_im 2.087019911292e-01 +wfi1s2k1_wfc_fp_cross_2_im 0.2087020860971 wfi1s2k1_wfc_fp_cross_3_re -4.073116839971e-01 wfi1s2k1_wfc_fp_cross_3_im -2.402048522493e-01 -wfi1s2k1_wfc_fp_cross_4_re 4.556409298556e-01 -wfi1s2k1_wfc_fp_cross_4_im 5.670188055429e-01 +wfi1s2k1_wfc_fp_cross_4_re 0.4556410304867 +wfi1s2k1_wfc_fp_cross_4_im 0.5670189873079 wfi1s2k1_wfc_fp_cross_5_re 3.954643003397e-01 -wfi1s2k1_wfc_fp_cross_5_im 1.064003823691e+00 +wfi1s2k1_wfc_fp_cross_5_im 1.064004063425 wfi1s2k1_wfc_fp_cross_6_re 1.018375161039e+00 -wfi1s2k1_wfc_fp_cross_6_im 1.046348951211e+00 +wfi1s2k1_wfc_fp_cross_6_im 1.046349081556 wfi1s2k1_wfc_fp_cross_7_re -6.452809060783e-01 -wfi1s2k1_wfc_fp_cross_7_im 7.117112394303e-01 +wfi1s2k1_wfc_fp_cross_7_im 0.7117113707753 wfi1s2k2_wfc_fp_components 1 wfi1s2k2_wfc_fp_nx 32 wfi1s2k2_wfc_fp_ny 32 @@ -131,29 +131,29 @@ wfi1s2k2_wfc_fp_nz 32 wfi1s2k2_wfc_fp_voxel 3.051757812500e-02 wfi1s2k2_wfc_fp_rms 3.162276224997e-02 wfi1s2k2_wfc_fp_power_0 2.524737012629e+00 -wfi1s2k2_wfc_fp_power_1 1.892367272469e+00 -wfi1s2k2_wfc_fp_power_2 2.620869280281e+00 +wfi1s2k2_wfc_fp_power_1 1.892367615616 +wfi1s2k2_wfc_fp_power_2 2.620868995208 wfi1s2k2_wfc_fp_power_3 3.141000940040e-01 -wfi1s2k2_wfc_fp_power_4 3.462864615555e+00 -wfi1s2k2_wfc_fp_power_5 7.470414590771e-01 +wfi1s2k2_wfc_fp_power_4 3.462864900046 +wfi1s2k2_wfc_fp_power_5 0.747041157569 wfi1s2k2_wfc_fp_power_6 1.018071210697e-01 -wfi1s2k2_wfc_fp_power_7 5.470648285045e-02 -wfi1s2k2_wfc_fp_cross_0_re -2.174902985906e+00 -wfi1s2k2_wfc_fp_cross_0_im -2.180061838291e-01 -wfi1s2k2_wfc_fp_cross_1_re -1.119378124352e+00 -wfi1s2k2_wfc_fp_cross_1_im 1.925263583551e+00 +wfi1s2k2_wfc_fp_power_7 0.05470636947589 +wfi1s2k2_wfc_fp_cross_0_re -2.174903197236 +wfi1s2k2_wfc_fp_cross_0_im -0.21800579947 +wfi1s2k2_wfc_fp_cross_1_re -1.119378504737 +wfi1s2k2_wfc_fp_cross_1_im 1.925263455851 wfi1s2k2_wfc_fp_cross_2_re -4.895499628713e-01 wfi1s2k2_wfc_fp_cross_2_im 7.639084507722e-01 wfi1s2k2_wfc_fp_cross_3_re 1.032149013745e+00 -wfi1s2k2_wfc_fp_cross_3_im -1.495142625120e-01 -wfi1s2k2_wfc_fp_cross_4_re 1.570278355443e+00 -wfi1s2k2_wfc_fp_cross_4_im -3.480363794450e-01 -wfi1s2k2_wfc_fp_cross_5_re -1.222154277528e-01 -wfi1s2k2_wfc_fp_cross_5_im 2.472195977012e-01 +wfi1s2k2_wfc_fp_cross_3_im -0.1495145260339 +wfi1s2k2_wfc_fp_cross_4_re 1.570278141607 +wfi1s2k2_wfc_fp_cross_4_im -0.3480361495975 +wfi1s2k2_wfc_fp_cross_5_re -0.1222155364113 +wfi1s2k2_wfc_fp_cross_5_im 0.2472194773184 wfi1s2k2_wfc_fp_cross_6_re -6.319300999723e-03 wfi1s2k2_wfc_fp_cross_6_im -7.436111858846e-02 wfi1s2k2_wfc_fp_cross_7_re 1.316015295989e-01 -wfi1s2k2_wfc_fp_cross_7_im -3.475636912718e-01 +wfi1s2k2_wfc_fp_cross_7_im -0.3475633081414 wfi1s2k3_wfc_fp_components 1 wfi1s2k3_wfc_fp_nx 32 wfi1s2k3_wfc_fp_ny 32 @@ -162,26 +162,26 @@ wfi1s2k3_wfc_fp_voxel 3.051757812500e-02 wfi1s2k3_wfc_fp_rms 3.162276224997e-02 wfi1s2k3_wfc_fp_power_0 2.313507704333e+00 wfi1s2k3_wfc_fp_power_1 2.060180194920e-01 -wfi1s2k3_wfc_fp_power_2 8.162920828751e-01 +wfi1s2k3_wfc_fp_power_2 0.8162921997643 wfi1s2k3_wfc_fp_power_3 4.732846130929e-01 -wfi1s2k3_wfc_fp_power_4 3.067358809891e+00 +wfi1s2k3_wfc_fp_power_4 3.067359154037 wfi1s2k3_wfc_fp_power_5 1.477067518711e-02 -wfi1s2k3_wfc_fp_power_6 1.085853750650e+00 +wfi1s2k3_wfc_fp_power_6 1.085854273836 wfi1s2k3_wfc_fp_power_7 1.499756005976e+00 wfi1s2k3_wfc_fp_cross_0_re -5.812854450398e-01 -wfi1s2k3_wfc_fp_cross_0_im 3.724667860509e-01 +wfi1s2k3_wfc_fp_cross_0_im 0.3724669925293 wfi1s2k3_wfc_fp_cross_1_re 9.613355753701e-03 wfi1s2k3_wfc_fp_cross_1_im 4.099737328562e-01 -wfi1s2k3_wfc_fp_cross_2_re -1.644493645010e-01 +wfi1s2k3_wfc_fp_cross_2_re -0.1644495532352 wfi1s2k3_wfc_fp_cross_2_im 5.994121196052e-01 -wfi1s2k3_wfc_fp_cross_3_re 3.324201938447e-01 -wfi1s2k3_wfc_fp_cross_3_im 1.158115081622e+00 -wfi1s2k3_wfc_fp_cross_4_re 2.416356160425e-03 -wfi1s2k3_wfc_fp_cross_4_im 2.128406020621e-01 -wfi1s2k3_wfc_fp_cross_5_re -2.928396677299e-02 -wfi1s2k3_wfc_fp_cross_5_im 1.232121842254e-01 -wfi1s2k3_wfc_fp_cross_6_re 4.215207848078e-01 -wfi1s2k3_wfc_fp_cross_6_im 1.204506501487e+00 -wfi1s2k3_wfc_fp_cross_7_re 1.400764807800e+00 -wfi1s2k3_wfc_fp_cross_7_im 1.227825324577e+00 +wfi1s2k3_wfc_fp_cross_3_re 0.332420412805 +wfi1s2k3_wfc_fp_cross_3_im 1.158114980727 +wfi1s2k3_wfc_fp_cross_4_re 0.002416030275355 +wfi1s2k3_wfc_fp_cross_4_im 0.2128410607424 +wfi1s2k3_wfc_fp_cross_5_re -0.029283840923 +wfi1s2k3_wfc_fp_cross_5_im 0.1232125164215 +wfi1s2k3_wfc_fp_cross_6_re 0.4215209751939 +wfi1s2k3_wfc_fp_cross_6_im 1.204506743601 +wfi1s2k3_wfc_fp_cross_7_re 1.400764469694 +wfi1s2k3_wfc_fp_cross_7_im 1.227825706568 totaltimeref 0.39 diff --git a/tests/03_NAO_multik/get_wf0/result.ref b/tests/03_NAO_multik/get_wf0/result.ref index 67d31a42111..72c40d4f3b2 100644 --- a/tests/03_NAO_multik/get_wf0/result.ref +++ b/tests/03_NAO_multik/get_wf0/result.ref @@ -10,30 +10,30 @@ wfi1s1k1_wfc_fp_ny 32 wfi1s1k1_wfc_fp_nz 32 wfi1s1k1_wfc_fp_voxel 3.051757812500e-02 wfi1s1k1_wfc_fp_rms 3.162277139505e-02 -wfi1s1k1_wfc_fp_power_0 6.287829393021e-01 -wfi1s1k1_wfc_fp_power_1 8.656815076749e-01 -wfi1s1k1_wfc_fp_power_2 1.218163910570e+00 +wfi1s1k1_wfc_fp_power_0 0.6287831529809 +wfi1s1k1_wfc_fp_power_1 0.8656816872019 +wfi1s1k1_wfc_fp_power_2 1.21816408213 wfi1s1k1_wfc_fp_power_3 3.748811143267e-01 -wfi1s1k1_wfc_fp_power_4 5.964589050218e-01 -wfi1s1k1_wfc_fp_power_5 8.871004831082e-01 -wfi1s1k1_wfc_fp_power_6 1.452480495960e+00 +wfi1s1k1_wfc_fp_power_4 0.5964590751141 +wfi1s1k1_wfc_fp_power_5 0.8871007294664 +wfi1s1k1_wfc_fp_power_6 1.452480691106 wfi1s1k1_wfc_fp_power_7 1.467788450344e+00 -wfi1s1k1_wfc_fp_cross_0_re -1.206504196528e-01 -wfi1s1k1_wfc_fp_cross_0_im -7.278524844588e-01 -wfi1s1k1_wfc_fp_cross_1_re -8.715457764163e-01 -wfi1s1k1_wfc_fp_cross_1_im 5.430929297168e-01 +wfi1s1k1_wfc_fp_cross_0_re -0.1206505699599 +wfi1s1k1_wfc_fp_cross_0_im -0.7278526641601 +wfi1s1k1_wfc_fp_cross_1_re -0.8715460984591 +wfi1s1k1_wfc_fp_cross_1_im 0.5430927509805 wfi1s1k1_wfc_fp_cross_2_re -6.427364336380e-01 -wfi1s1k1_wfc_fp_cross_2_im 2.087019911292e-01 +wfi1s1k1_wfc_fp_cross_2_im 0.2087020860971 wfi1s1k1_wfc_fp_cross_3_re -4.073116839971e-01 wfi1s1k1_wfc_fp_cross_3_im -2.402048522493e-01 -wfi1s1k1_wfc_fp_cross_4_re 4.556409298556e-01 -wfi1s1k1_wfc_fp_cross_4_im 5.670188055429e-01 +wfi1s1k1_wfc_fp_cross_4_re 0.4556410304867 +wfi1s1k1_wfc_fp_cross_4_im 0.5670189873079 wfi1s1k1_wfc_fp_cross_5_re 3.954643003397e-01 -wfi1s1k1_wfc_fp_cross_5_im 1.064003823691e+00 +wfi1s1k1_wfc_fp_cross_5_im 1.064004063425 wfi1s1k1_wfc_fp_cross_6_re 1.018375161039e+00 -wfi1s1k1_wfc_fp_cross_6_im 1.046348951211e+00 +wfi1s1k1_wfc_fp_cross_6_im 1.046349081556 wfi1s1k1_wfc_fp_cross_7_re -6.452809060783e-01 -wfi1s1k1_wfc_fp_cross_7_im 7.117112394303e-01 +wfi1s1k1_wfc_fp_cross_7_im 0.7117113707753 wfi1s1k2_wfc_fp_components 1 wfi1s1k2_wfc_fp_nx 32 wfi1s1k2_wfc_fp_ny 32 @@ -41,29 +41,29 @@ wfi1s1k2_wfc_fp_nz 32 wfi1s1k2_wfc_fp_voxel 3.051757812500e-02 wfi1s1k2_wfc_fp_rms 3.162276291230e-02 wfi1s1k2_wfc_fp_power_0 2.524533408161e+00 -wfi1s1k2_wfc_fp_power_1 1.892447455660e+00 -wfi1s1k2_wfc_fp_power_2 2.620917338028e+00 +wfi1s1k2_wfc_fp_power_1 1.892447798827 +wfi1s1k2_wfc_fp_power_2 2.62091705296 wfi1s1k2_wfc_fp_power_3 3.140883009676e-01 -wfi1s1k2_wfc_fp_power_4 3.462566167410e+00 -wfi1s1k2_wfc_fp_power_5 7.471471150927e-01 +wfi1s1k2_wfc_fp_power_4 3.462566451884 +wfi1s1k2_wfc_fp_power_5 0.7471468136072 wfi1s1k2_wfc_fp_power_6 1.018513415992e-01 -wfi1s1k2_wfc_fp_power_7 5.470238183641e-02 -wfi1s1k2_wfc_fp_cross_0_re -2.174847584235e+00 -wfi1s1k2_wfc_fp_cross_0_im -2.181394286902e-01 -wfi1s1k2_wfc_fp_cross_1_re -1.119484303947e+00 -wfi1s1k2_wfc_fp_cross_1_im 1.925280042244e+00 +wfi1s1k2_wfc_fp_power_7 0.05470226846208 +wfi1s1k2_wfc_fp_cross_0_re -2.174847795592 +wfi1s1k2_wfc_fp_cross_0_im -0.2181390443785 +wfi1s1k2_wfc_fp_cross_1_re -1.119484684369 +wfi1s1k2_wfc_fp_cross_1_im 1.925279914518 wfi1s1k2_wfc_fp_cross_2_re -4.896079029774e-01 wfi1s1k2_wfc_fp_cross_2_im 7.638609657652e-01 wfi1s1k2_wfc_fp_cross_3_re 1.032059302836e+00 -wfi1s1k2_wfc_fp_cross_3_im -1.496833990121e-01 -wfi1s1k2_wfc_fp_cross_4_re 1.570333357779e+00 -wfi1s1k2_wfc_fp_cross_4_im -3.479934887970e-01 -wfi1s1k2_wfc_fp_cross_5_re -1.221643234384e-01 -wfi1s1k2_wfc_fp_cross_5_im 2.473334068075e-01 +wfi1s1k2_wfc_fp_cross_3_im -0.1496836625171 +wfi1s1k2_wfc_fp_cross_4_re 1.570333143994 +wfi1s1k2_wfc_fp_cross_4_im -0.3479932589873 +wfi1s1k2_wfc_fp_cross_5_re -0.1221644321102 +wfi1s1k2_wfc_fp_cross_5_im 0.2473332864135 wfi1s1k2_wfc_fp_cross_6_re -6.246936138064e-03 wfi1s1k2_wfc_fp_cross_6_im -7.438068813608e-02 wfi1s1k2_wfc_fp_cross_7_re 1.313540374876e-01 -wfi1s1k2_wfc_fp_cross_7_im -3.476263903787e-01 +wfi1s1k2_wfc_fp_cross_7_im -0.3476260072781 wfi1s1k3_wfc_fp_components 1 wfi1s1k3_wfc_fp_nx 32 wfi1s1k3_wfc_fp_ny 32 @@ -72,58 +72,58 @@ wfi1s1k3_wfc_fp_voxel 3.051757812500e-02 wfi1s1k3_wfc_fp_rms 3.162276291230e-02 wfi1s1k3_wfc_fp_power_0 2.313278551656e+00 wfi1s1k3_wfc_fp_power_1 2.058937781462e-01 -wfi1s1k3_wfc_fp_power_2 8.161217917512e-01 +wfi1s1k3_wfc_fp_power_2 0.8161219086944 wfi1s1k3_wfc_fp_power_3 4.732922193181e-01 -wfi1s1k3_wfc_fp_power_4 3.067012264364e+00 +wfi1s1k3_wfc_fp_power_4 3.067012608495 wfi1s1k3_wfc_fp_power_5 1.478751293853e-02 -wfi1s1k3_wfc_fp_power_6 1.086016820504e+00 +wfi1s1k3_wfc_fp_power_6 1.086017343709 wfi1s1k3_wfc_fp_power_7 1.499926931853e+00 wfi1s1k3_wfc_fp_cross_0_re -5.810370310286e-01 -wfi1s1k3_wfc_fp_cross_0_im 3.724051952893e-01 +wfi1s1k3_wfc_fp_cross_0_im 0.3724054017021 wfi1s1k3_wfc_fp_cross_1_re 9.643733620214e-03 wfi1s1k3_wfc_fp_cross_1_im 4.098065367133e-01 -wfi1s1k3_wfc_fp_cross_2_re -1.644679173365e-01 +wfi1s1k3_wfc_fp_cross_2_re -0.1644681060589 wfi1s1k3_wfc_fp_cross_2_im 5.993449743001e-01 -wfi1s1k3_wfc_fp_cross_3_re 3.322459908287e-01 -wfi1s1k3_wfc_fp_cross_3_im 1.158104331593e+00 -wfi1s1k3_wfc_fp_cross_4_re 2.281255687977e-03 -wfi1s1k3_wfc_fp_cross_4_im 2.129513545728e-01 -wfi1s1k3_wfc_fp_cross_5_re -2.922154967605e-02 -wfi1s1k3_wfc_fp_cross_5_im 1.233109436311e-01 -wfi1s1k3_wfc_fp_cross_6_re 4.216449970151e-01 -wfi1s1k3_wfc_fp_cross_6_im 1.204641595667e+00 -wfi1s1k3_wfc_fp_cross_7_re 1.400671056555e+00 -wfi1s1k3_wfc_fp_cross_7_im 1.227953334552e+00 +wfi1s1k3_wfc_fp_cross_3_re 0.3322462097766 +wfi1s1k3_wfc_fp_cross_3_im 1.158104230737 +wfi1s1k3_wfc_fp_cross_4_re 0.002280929842294 +wfi1s1k3_wfc_fp_cross_4_im 0.2129518132479 +wfi1s1k3_wfc_fp_cross_5_re -0.02922142381073 +wfi1s1k3_wfc_fp_cross_5_im 0.1233112758705 +wfi1s1k3_wfc_fp_cross_6_re 0.4216451874029 +wfi1s1k3_wfc_fp_cross_6_im 1.204641837784 +wfi1s1k3_wfc_fp_cross_7_re 1.400670718449 +wfi1s1k3_wfc_fp_cross_7_im 1.227953716513 wfi1s2k1_wfc_fp_components 1 wfi1s2k1_wfc_fp_nx 32 wfi1s2k1_wfc_fp_ny 32 wfi1s2k1_wfc_fp_nz 32 wfi1s2k1_wfc_fp_voxel 3.051757812500e-02 wfi1s2k1_wfc_fp_rms 3.162277139505e-02 -wfi1s2k1_wfc_fp_power_0 6.287829393021e-01 -wfi1s2k1_wfc_fp_power_1 8.656815076749e-01 -wfi1s2k1_wfc_fp_power_2 1.218163910570e+00 +wfi1s2k1_wfc_fp_power_0 0.6287831529809 +wfi1s2k1_wfc_fp_power_1 0.8656816872019 +wfi1s2k1_wfc_fp_power_2 1.21816408213 wfi1s2k1_wfc_fp_power_3 3.748811143267e-01 -wfi1s2k1_wfc_fp_power_4 5.964589050218e-01 -wfi1s2k1_wfc_fp_power_5 8.871004831082e-01 -wfi1s2k1_wfc_fp_power_6 1.452480495960e+00 +wfi1s2k1_wfc_fp_power_4 0.5964590751141 +wfi1s2k1_wfc_fp_power_5 0.8871007294664 +wfi1s2k1_wfc_fp_power_6 1.452480691106 wfi1s2k1_wfc_fp_power_7 1.467788450344e+00 -wfi1s2k1_wfc_fp_cross_0_re -1.206504196528e-01 -wfi1s2k1_wfc_fp_cross_0_im -7.278524844588e-01 -wfi1s2k1_wfc_fp_cross_1_re -8.715457764163e-01 -wfi1s2k1_wfc_fp_cross_1_im 5.430929297168e-01 +wfi1s2k1_wfc_fp_cross_0_re -0.1206505699599 +wfi1s2k1_wfc_fp_cross_0_im -0.7278526641601 +wfi1s2k1_wfc_fp_cross_1_re -0.8715460984591 +wfi1s2k1_wfc_fp_cross_1_im 0.5430927509805 wfi1s2k1_wfc_fp_cross_2_re -6.427364336380e-01 -wfi1s2k1_wfc_fp_cross_2_im 2.087019911292e-01 +wfi1s2k1_wfc_fp_cross_2_im 0.2087020860971 wfi1s2k1_wfc_fp_cross_3_re -4.073116839971e-01 wfi1s2k1_wfc_fp_cross_3_im -2.402048522493e-01 -wfi1s2k1_wfc_fp_cross_4_re 4.556409298556e-01 -wfi1s2k1_wfc_fp_cross_4_im 5.670188055429e-01 +wfi1s2k1_wfc_fp_cross_4_re 0.4556410304867 +wfi1s2k1_wfc_fp_cross_4_im 0.5670189873079 wfi1s2k1_wfc_fp_cross_5_re 3.954643003397e-01 -wfi1s2k1_wfc_fp_cross_5_im 1.064003823691e+00 +wfi1s2k1_wfc_fp_cross_5_im 1.064004063425 wfi1s2k1_wfc_fp_cross_6_re 1.018375161039e+00 -wfi1s2k1_wfc_fp_cross_6_im 1.046348951211e+00 +wfi1s2k1_wfc_fp_cross_6_im 1.046349081556 wfi1s2k1_wfc_fp_cross_7_re -6.452809060783e-01 -wfi1s2k1_wfc_fp_cross_7_im 7.117112394303e-01 +wfi1s2k1_wfc_fp_cross_7_im 0.7117113707753 wfi1s2k2_wfc_fp_components 1 wfi1s2k2_wfc_fp_nx 32 wfi1s2k2_wfc_fp_ny 32 @@ -131,29 +131,29 @@ wfi1s2k2_wfc_fp_nz 32 wfi1s2k2_wfc_fp_voxel 3.051757812500e-02 wfi1s2k2_wfc_fp_rms 3.162276291230e-02 wfi1s2k2_wfc_fp_power_0 2.524533408161e+00 -wfi1s2k2_wfc_fp_power_1 1.892447455660e+00 -wfi1s2k2_wfc_fp_power_2 2.620917338028e+00 +wfi1s2k2_wfc_fp_power_1 1.892447798827 +wfi1s2k2_wfc_fp_power_2 2.62091705296 wfi1s2k2_wfc_fp_power_3 3.140883009676e-01 -wfi1s2k2_wfc_fp_power_4 3.462566167410e+00 -wfi1s2k2_wfc_fp_power_5 7.471471150928e-01 +wfi1s2k2_wfc_fp_power_4 3.462566451884 +wfi1s2k2_wfc_fp_power_5 0.7471468136072 wfi1s2k2_wfc_fp_power_6 1.018513415992e-01 -wfi1s2k2_wfc_fp_power_7 5.470238183641e-02 -wfi1s2k2_wfc_fp_cross_0_re -2.174847584235e+00 -wfi1s2k2_wfc_fp_cross_0_im -2.181394286902e-01 -wfi1s2k2_wfc_fp_cross_1_re -1.119484303947e+00 -wfi1s2k2_wfc_fp_cross_1_im 1.925280042244e+00 +wfi1s2k2_wfc_fp_power_7 0.05470226846208 +wfi1s2k2_wfc_fp_cross_0_re -2.174847795592 +wfi1s2k2_wfc_fp_cross_0_im -0.2181390443785 +wfi1s2k2_wfc_fp_cross_1_re -1.119484684369 +wfi1s2k2_wfc_fp_cross_1_im 1.925279914518 wfi1s2k2_wfc_fp_cross_2_re -4.896079029774e-01 wfi1s2k2_wfc_fp_cross_2_im 7.638609657652e-01 wfi1s2k2_wfc_fp_cross_3_re 1.032059302836e+00 -wfi1s2k2_wfc_fp_cross_3_im -1.496833990121e-01 -wfi1s2k2_wfc_fp_cross_4_re 1.570333357779e+00 -wfi1s2k2_wfc_fp_cross_4_im -3.479934887970e-01 -wfi1s2k2_wfc_fp_cross_5_re -1.221643234384e-01 -wfi1s2k2_wfc_fp_cross_5_im 2.473334068075e-01 +wfi1s2k2_wfc_fp_cross_3_im -0.1496836625171 +wfi1s2k2_wfc_fp_cross_4_re 1.570333143994 +wfi1s2k2_wfc_fp_cross_4_im -0.3479932589873 +wfi1s2k2_wfc_fp_cross_5_re -0.1221644321102 +wfi1s2k2_wfc_fp_cross_5_im 0.2473332864135 wfi1s2k2_wfc_fp_cross_6_re -6.246936138062e-03 wfi1s2k2_wfc_fp_cross_6_im -7.438068813607e-02 wfi1s2k2_wfc_fp_cross_7_re 1.313540374876e-01 -wfi1s2k2_wfc_fp_cross_7_im -3.476263903786e-01 +wfi1s2k2_wfc_fp_cross_7_im -0.3476260072781 wfi1s2k3_wfc_fp_components 1 wfi1s2k3_wfc_fp_nx 32 wfi1s2k3_wfc_fp_ny 32 @@ -162,26 +162,26 @@ wfi1s2k3_wfc_fp_voxel 3.051757812500e-02 wfi1s2k3_wfc_fp_rms 3.162276291230e-02 wfi1s2k3_wfc_fp_power_0 2.313278551656e+00 wfi1s2k3_wfc_fp_power_1 2.058937781462e-01 -wfi1s2k3_wfc_fp_power_2 8.161217917512e-01 +wfi1s2k3_wfc_fp_power_2 0.8161219086944 wfi1s2k3_wfc_fp_power_3 4.732922193181e-01 -wfi1s2k3_wfc_fp_power_4 3.067012264364e+00 +wfi1s2k3_wfc_fp_power_4 3.067012608495 wfi1s2k3_wfc_fp_power_5 1.478751293853e-02 -wfi1s2k3_wfc_fp_power_6 1.086016820504e+00 +wfi1s2k3_wfc_fp_power_6 1.086017343709 wfi1s2k3_wfc_fp_power_7 1.499926931853e+00 wfi1s2k3_wfc_fp_cross_0_re -5.810370310286e-01 -wfi1s2k3_wfc_fp_cross_0_im 3.724051952893e-01 +wfi1s2k3_wfc_fp_cross_0_im 0.3724054017021 wfi1s2k3_wfc_fp_cross_1_re 9.643733620216e-03 wfi1s2k3_wfc_fp_cross_1_im 4.098065367133e-01 -wfi1s2k3_wfc_fp_cross_2_re -1.644679173365e-01 +wfi1s2k3_wfc_fp_cross_2_re -0.1644681060589 wfi1s2k3_wfc_fp_cross_2_im 5.993449743001e-01 -wfi1s2k3_wfc_fp_cross_3_re 3.322459908287e-01 -wfi1s2k3_wfc_fp_cross_3_im 1.158104331593e+00 -wfi1s2k3_wfc_fp_cross_4_re 2.281255687980e-03 -wfi1s2k3_wfc_fp_cross_4_im 2.129513545728e-01 -wfi1s2k3_wfc_fp_cross_5_re -2.922154967605e-02 -wfi1s2k3_wfc_fp_cross_5_im 1.233109436311e-01 -wfi1s2k3_wfc_fp_cross_6_re 4.216449970151e-01 -wfi1s2k3_wfc_fp_cross_6_im 1.204641595667e+00 -wfi1s2k3_wfc_fp_cross_7_re 1.400671056555e+00 -wfi1s2k3_wfc_fp_cross_7_im 1.227953334552e+00 +wfi1s2k3_wfc_fp_cross_3_re 0.3322462097766 +wfi1s2k3_wfc_fp_cross_3_im 1.158104230737 +wfi1s2k3_wfc_fp_cross_4_re 0.002280929842302 +wfi1s2k3_wfc_fp_cross_4_im 0.2129518132479 +wfi1s2k3_wfc_fp_cross_5_re -0.02922142381074 +wfi1s2k3_wfc_fp_cross_5_im 0.1233112758705 +wfi1s2k3_wfc_fp_cross_6_re 0.421645187403 +wfi1s2k3_wfc_fp_cross_6_im 1.204641837784 +wfi1s2k3_wfc_fp_cross_7_re 1.400670718449 +wfi1s2k3_wfc_fp_cross_7_im 1.227953716513 totaltimeref 0.76 diff --git a/tests/03_NAO_multik/md_chg_extra/result.ref b/tests/03_NAO_multik/md_chg_extra/result.ref index 0650225aaf2..0ee1b799bb5 100644 --- a/tests/03_NAO_multik/md_chg_extra/result.ref +++ b/tests/03_NAO_multik/md_chg_extra/result.ref @@ -1,5 +1,5 @@ -etotref -203.9507557549832 -etotperatomref -101.9753778775 +etotref -203.9507563772648 +etotperatomref -101.9753781886 totalforceref 6.437138 totalstressref 1540.840989 totaltimeref 2.21 diff --git a/tests/03_NAO_multik/md_nvt/result.ref b/tests/03_NAO_multik/md_nvt/result.ref index 1eeaf020216..5457d688bd6 100644 --- a/tests/03_NAO_multik/md_nvt/result.ref +++ b/tests/03_NAO_multik/md_nvt/result.ref @@ -1,5 +1,5 @@ -etotref -204.12922883082 -etotperatomref -102.0646144154 +etotref -204.1292304425344 +etotperatomref -102.0646152213 totalforceref 2.248078 -totalstressref 1441.592005 +totalstressref 1441.59426 totaltimeref 1.45 diff --git a/tests/03_NAO_multik/md_out_wf/result.ref b/tests/03_NAO_multik/md_out_wf/result.ref index 08e971ac8e3..1063ea759bf 100644 --- a/tests/03_NAO_multik/md_out_wf/result.ref +++ b/tests/03_NAO_multik/md_out_wf/result.ref @@ -1,6 +1,6 @@ -etotref -196.6232944871748 -etotperatomref -98.3116472436 +etotref -196.6232972515186 +etotperatomref -98.3116486258 totalforceref 0.975500 -totalstressref 1500.928040 +totalstressref 1500.93099 Compare_wfc_lcao_pass 0 totaltimeref 1.94 diff --git a/tests/03_NAO_multik/md_out_wf/wfk1g3_nao_mod.txt.ref b/tests/03_NAO_multik/md_out_wf/wfk1g3_nao_mod.txt.ref index 488b38a5901..1084aefc978 100644 --- a/tests/03_NAO_multik/md_out_wf/wfk1g3_nao_mod.txt.ref +++ b/tests/03_NAO_multik/md_out_wf/wfk1g3_nao_mod.txt.ref @@ -3,74 +3,74 @@ 8 (number of bands) 26 (number of orbitals) 1 (band) --3.2919486980874185233503226e-01 (Ry) -2.0000000000000000000000000e+00 (Occupations) -4.6031014097e-01 1.9704826977e-02 4.6124859073e-04 2.8297600477e-03 1.0974212023e-03 -3.1854050742e-04 2.3960399734e-03 7.1690906967e-05 2.0326141889e-05 4.3814927386e-04 -8.4586626058e-05 2.6675913377e-05 3.0050515712e-04 4.5762346894e-01 2.1371480111e-02 -1.3129111571e-04 8.1910216398e-04 5.6712453659e-04 6.9261056993e-04 5.2611672500e-05 -1.1475595458e-03 1.8252399292e-06 1.7052028489e-04 5.1073825653e-04 2.9524788749e-06 -1.9428449067e-04 +-3.29194929e-01 (Ry) +2.00000000e+00 (Occupations) +4.6031079300e-01 1.9704375700e-02 4.6140160700e-04 2.8296068600e-03 1.0976131300e-03 +3.1840809100e-04 2.3959270700e-03 7.1565576200e-05 2.0326748700e-05 4.3817507900e-04 +8.4571157200e-05 2.6660959400e-05 3.0047826100e-04 4.5762275900e-01 2.1371891800e-02 +1.3113365400e-04 8.1910061500e-04 5.6721057100e-04 6.9247963600e-04 5.2584158000e-05 +1.1475954000e-03 1.8235033300e-06 1.7049067800e-04 5.1071261300e-04 2.9500177300e-06 +1.9428680800e-04 2 (band) -5.7822460649657947406865333e-01 (Ry) -2.0000000000000000000000000e+00 (Occupations) -3.4466244800e-03 1.3532967268e-03 3.4330563251e-01 4.5524779474e-01 1.8566133720e-01 -6.9098284839e-02 9.2911504606e-02 3.7353061416e-02 8.0836449852e-05 5.0463564643e-02 -1.2414975562e-01 9.8953862648e-05 9.3371282471e-02 3.6348407661e-03 1.7948102736e-03 -3.4044686877e-01 4.5406355059e-01 1.8405769745e-01 7.0762275332e-02 9.3572312798e-02 -3.8242076947e-02 1.3870322228e-04 5.0458258580e-02 1.2418837918e-01 1.9115762318e-04 -9.3251794555e-02 +5.78224513e-01 (Ry) +2.00000000e+00 (Occupations) +3.4466845700e-03 1.3533760700e-03 3.4330336200e-01 4.5525026900e-01 1.8566512400e-01 +6.9097633500e-02 9.2910408600e-02 3.7352800600e-02 8.0810945900e-05 5.0464297300e-02 +1.2414994700e-01 9.8979051600e-05 9.3370599900e-02 3.6350057000e-03 1.7948213600e-03 +3.4044440600e-01 4.5406432800e-01 1.8406049000e-01 7.0761785700e-02 9.3572133300e-02 +3.8242339500e-02 1.3869134200e-04 5.0458921200e-02 1.2418845500e-01 1.9117412500e-04 +9.3251129200e-02 3 (band) -5.7991136325784864435917143e-01 (Ry) -1.9999999999999995559107901e+00 (Occupations) -1.7047273345e-03 5.2154945985e-04 3.5024153549e-01 6.7563360810e-02 4.8132594320e-01 -7.1407056135e-02 1.3953220493e-02 9.7863125727e-02 2.4201359002e-04 1.3144263950e-01 -1.8504054699e-02 2.1800490263e-04 9.5707275546e-02 1.6832056650e-03 9.2489551721e-04 -3.5075183141e-01 6.8215364876e-02 4.8100391166e-01 7.1213202888e-02 1.3592531743e-02 -9.8145940472e-02 1.9474966359e-04 1.3139876669e-01 1.8540562121e-02 1.7974018697e-04 -9.5676199972e-02 +5.79911277e-01 (Ry) +2.00000000e+00 (Occupations) +1.7045167800e-03 5.2141612400e-04 3.5024491600e-01 6.7562226300e-02 4.8132437300e-01 +7.1407179900e-02 1.3952142400e-02 9.7862681800e-02 2.4200546700e-04 1.3144214200e-01 +1.8503509400e-02 2.1800605100e-04 9.5708039400e-02 1.6829735100e-03 9.2477151900e-04 +3.5075431800e-01 6.8213159300e-02 4.8100233000e-01 7.1213803900e-02 1.3591983200e-02 +9.8145508400e-02 1.9474206100e-04 1.3139829800e-01 1.8539921400e-02 1.7973260700e-04 +9.5676890700e-02 4 (band) -5.8531820488452657169631266e-01 (Ry) -1.9999999999999791278071370e+00 (Occupations) -9.7842272023e-04 1.6479272412e-03 3.4651142725e-01 3.8400129719e-01 3.0692637374e-01 -6.9692568582e-02 7.8084182498e-02 6.1553908704e-02 3.4261578886e-05 8.4092079340e-02 -1.0553328309e-01 1.2690445586e-04 9.4992512549e-02 1.6980290651e-03 4.6529205418e-04 -3.4480151809e-01 3.8381150177e-01 3.0460066193e-01 7.0671339948e-02 7.8191135337e-02 -6.2867272590e-02 1.7528963760e-05 8.4019103949e-02 1.0552524583e-01 1.1295833017e-05 -9.4928472675e-02 +5.85318107e-01 (Ry) +2.00000000e+00 (Occupations) +9.7849386900e-04 1.6479727200e-03 3.4651183900e-01 3.8400176900e-01 3.0692839600e-01 +6.9691871200e-02 7.8083284600e-02 6.1553314800e-02 3.4277635500e-05 8.4092352600e-02 +1.0553312600e-01 1.2687341100e-04 9.4992426300e-02 1.6980954600e-03 4.6524990400e-04 +3.4480135300e-01 3.8381130100e-01 3.0460211400e-01 7.0671053800e-02 7.8190667300e-02 +6.2867016400e-02 1.7524060000e-05 8.4019292500e-02 1.0552500400e-01 1.1320556600e-05 +9.4928321300e-02 5 (band) -7.5538033349810107530686309e-01 (Ry) -0.0000000000000000000000000e+00 (Occupations) -1.3368472328e-02 1.0941904451e-03 4.7887541887e-01 5.3889571850e-01 4.2376380066e-01 -5.0536814439e-03 4.7067281019e-03 4.9354899551e-03 9.9241285026e-05 9.9084078822e-02 -1.2568933235e-01 4.3987156513e-04 1.1186251361e-01 1.2938922021e-02 1.3521470538e-03 -4.8060389514e-01 5.3843490857e-01 4.2656090945e-01 3.7040882575e-03 5.0023320777e-03 -2.7847684110e-03 1.4901282340e-04 9.8997605155e-02 1.2547099987e-01 5.7518382006e-04 -1.1173976827e-01 +7.55380285e-01 (Ry) +0.00000000e+00 (Occupations) +1.3368294000e-02 1.0941680200e-03 4.7886750000e-01 5.3889925200e-01 4.2376688700e-01 +5.0542774300e-03 4.7066532500e-03 4.9359498500e-03 9.9238647300e-05 9.9084808100e-02 +1.2569017800e-01 4.3989465200e-04 1.1186089000e-01 1.2938687200e-02 1.3521737200e-03 +4.8059725000e-01 5.3843859900e-01 4.2656473900e-01 3.7036379900e-03 5.0023295600e-03 +2.7844133600e-03 1.4896600000e-04 9.8998478400e-02 1.2547185900e-01 5.7521621700e-04 +1.1173817300e-01 6 (band) -7.5881713567317066182482677e-01 (Ry) -0.0000000000000000000000000e+00 (Occupations) -2.2601624840e-03 3.1998413506e-04 4.5840161905e-01 1.3736197637e-01 6.8981921556e-01 -2.8646652579e-03 4.4311438368e-04 5.0055182923e-03 2.2775559772e-03 1.6268357284e-01 -3.2216715787e-02 2.2261502469e-03 1.0809701319e-01 2.9325381544e-03 9.3574987359e-05 -4.5647637338e-01 1.3647658252e-01 6.8971924543e-01 4.1908089544e-03 1.1400954983e-03 -4.9068509621e-03 2.3690757117e-03 1.6246739672e-01 3.2176568645e-02 2.2953630414e-03 -1.0785828838e-01 +7.58817080e-01 (Ry) +0.00000000e+00 (Occupations) +2.2614235300e-03 3.2040016400e-04 4.5837741500e-01 1.3739969200e-01 6.8982798900e-01 +2.8648826800e-03 4.4295520600e-04 5.0051532300e-03 2.2774438600e-03 1.6268557000e-01 +3.2225532400e-02 2.2262705600e-03 1.0809144700e-01 2.9338957300e-03 9.3217852900e-05 +4.5645233100e-01 1.3651385100e-01 6.8972776500e-01 4.1907955800e-03 1.1405023800e-03 +4.9069288200e-03 2.3689707200e-03 1.6246930700e-01 3.2185273900e-02 2.2954883900e-03 +1.0785274300e-01 7 (band) -7.5971351264563891092507220e-01 (Ry) -0.0000000000000000000000000e+00 (Occupations) -9.6203238078e-04 9.0600302379e-05 5.1195683745e-01 6.2834494540e-01 2.1574707513e-01 -4.7116728306e-03 4.1152576480e-03 1.9877363514e-03 1.5453844390e-03 5.0997527761e-02 -1.4839501735e-01 1.5693307883e-03 1.2123726771e-01 2.0554479381e-03 7.4455687028e-04 -5.1581854451e-01 6.2967481832e-01 2.1818544343e-01 1.6422068144e-03 3.0923014141e-03 -1.6003895376e-04 1.5196545834e-03 5.1049461864e-02 1.4824334118e-01 1.5040881708e-03 -1.2121242681e-01 +7.59713465e-01 (Ry) +0.00000000e+00 (Occupations) +9.6197372500e-04 9.0621194500e-05 5.1198410900e-01 6.2833401500e-01 2.1571321600e-01 +4.7122624000e-03 4.1148866800e-03 1.9877038300e-03 1.5455157100e-03 5.0989598500e-02 +1.4839242800e-01 1.5692037800e-03 1.2124383500e-01 2.0554261600e-03 7.4459940400e-04 +5.1584646400e-01 6.2966366000e-01 2.1815207300e-01 1.6423297400e-03 3.0923621600e-03 +1.5973381300e-04 1.5197926300e-03 5.1041533400e-02 1.4824061000e-01 1.5039482100e-03 +1.2121900100e-01 8 (band) -8.7307809485544096705922357e-01 (Ry) -0.0000000000000000000000000e+00 (Occupations) -1.5293110837e+00 7.8688293523e-02 5.3344188978e-03 1.1642530182e-02 3.1270772809e-03 -1.8950708640e-04 7.6631666191e-03 3.4156834403e-03 6.4181839092e-06 6.3163819822e-04 -1.0626286309e-03 1.1459705963e-05 1.8302903469e-04 1.5292211681e+00 7.8770000763e-02 -6.6034001342e-03 4.9255606854e-03 1.2703662301e-02 1.3427561082e-03 8.3663009034e-03 -5.7632063342e-03 3.6657523722e-05 2.7423259562e-04 5.6091707329e-04 5.2723135182e-05 -3.3199445236e-05 +8.73078011e-01 (Ry) +0.00000000e+00 (Occupations) +1.5293112000e+00 7.8688327300e-02 5.3341150800e-03 1.1643488900e-02 3.1273902100e-03 +1.8945021600e-04 7.6640670200e-03 3.4156178600e-03 6.4760153900e-06 6.3155667200e-04 +1.0625536200e-03 1.1493243200e-05 1.8316641300e-04 1.5292212200e+00 7.8770077800e-02 +6.6036413400e-03 4.9260402000e-03 1.2703753800e-02 1.3431882600e-03 8.3666984900e-03 +5.7630494000e-03 3.6738519600e-05 2.7432147400e-04 5.6114093000e-04 5.2734103900e-05 +3.3257391400e-05 diff --git a/tests/03_NAO_multik/nscf_out_band_pband/band.txt.ref b/tests/03_NAO_multik/nscf_out_band_pband/band.txt.ref index 87a35be1b0f..0b64ba3448b 100644 --- a/tests/03_NAO_multik/nscf_out_band_pband/band.txt.ref +++ b/tests/03_NAO_multik/nscf_out_band_pband/band.txt.ref @@ -1,6 +1,6 @@ - 1 0.00000000 -3.20074324 -0.55268317 5.34115051 5.34115051 8.29516160 10.29249200 - 2 0.17320508 -3.66389133 0.16302859 5.41224692 5.41224692 8.38313120 10.35082356 - 3 0.34641016 -4.42333349 1.67151268 5.62380682 5.62380682 8.64342675 10.39966330 - 4 0.51961524 -5.04480873 3.49944170 5.95924219 5.95924219 9.02968708 10.13225743 - 5 0.69282032 -5.43307067 5.39954292 6.34143853 6.34143853 9.35699627 9.58079775 - 6 0.86602540 -5.56433513 6.53981221 6.53981221 6.53981221 9.28022796 9.28022796 + 1 0.00000000 -3.20074346 -0.55268339 5.34115055 5.34115055 8.29516137 10.29249206 + 2 0.17320508 -3.66389156 0.16302838 5.41224696 5.41224696 8.38313103 10.35082361 + 3 0.34641016 -4.42333375 1.67151250 5.62380684 5.62380684 8.64342671 10.39966329 + 4 0.51961524 -5.04480897 3.49944158 5.95924218 5.95924218 9.02968711 10.13225737 + 5 0.69282032 -5.43307090 5.39954283 6.34143846 6.34143846 9.35699629 9.58079774 + 6 0.86602540 -5.56433534 6.53981209 6.53981209 6.53981209 9.28022800 9.28022800 diff --git a/tests/03_NAO_multik/nscf_out_band_pband/result.ref b/tests/03_NAO_multik/nscf_out_band_pband/result.ref index 76fc204d2ae..b0c4b006c01 100644 --- a/tests/03_NAO_multik/nscf_out_band_pband/result.ref +++ b/tests/03_NAO_multik/nscf_out_band_pband/result.ref @@ -1,5 +1,5 @@ -etotref -205.4532897097782 -etotperatomref -102.7266448549 +etotref -205.4532905393787 +etotperatomref -102.7266452697 CompareOrb_pass 0 CompareBand_pass 0 totaltimeref 0.31 diff --git a/tests/03_NAO_multik/nscf_out_dos/result.ref b/tests/03_NAO_multik/nscf_out_dos/result.ref index b319273cba4..87729458088 100644 --- a/tests/03_NAO_multik/nscf_out_dos/result.ref +++ b/tests/03_NAO_multik/nscf_out_dos/result.ref @@ -1,4 +1,4 @@ -etotref -205.4532897097783 -etotperatomref -102.7266448549 +etotref -205.4532905398361 +etotperatomref -102.7266452699 totaldosref 12 totaltimeref 0.38 diff --git a/tests/03_NAO_multik/nscf_out_hsr_tr_rr/hrs1_nao.csr.ref b/tests/03_NAO_multik/nscf_out_hsr_tr_rr/hrs1_nao.csr.ref index 8e9584bfd1a..45db7ae55b7 100644 --- a/tests/03_NAO_multik/nscf_out_hsr_tr_rr/hrs1_nao.csr.ref +++ b/tests/03_NAO_multik/nscf_out_hsr_tr_rr/hrs1_nao.csr.ref @@ -35,10 +35,10 @@ 0 0 0 0 0 0 0 -1 0 0 19 # CSR values - -4.65463624e-04 -1.07329516e-02 -2.39349059e-03 4.79445675e-03 1.64006185e-03 -4.65463624e-04 - -2.39349059e-03 -3.28106526e-05 1.11096944e-04 -1.70415956e-08 -2.43373348e-05 -4.79445675e-03 - -1.11096944e-04 3.70915668e-04 -6.30977696e-08 -1.64006185e-03 1.70415956e-08 -6.30977696e-08 - -2.48280309e-05 + -4.65463619e-04 -1.07329502e-02 -2.39349071e-03 4.79445694e-03 1.64006195e-03 -4.65463619e-04 + -2.39349071e-03 -3.28106524e-05 1.11096944e-04 -1.70415611e-08 -2.43373360e-05 -4.79445694e-03 + -1.11096944e-04 3.70915672e-04 -6.30977816e-08 -1.64006195e-03 1.70415611e-08 -6.30977816e-08 + -2.48280323e-05 # CSR column indices 0 1 2 4 5 1 1 2 4 5 3 1 2 4 5 1 2 4 5 @@ -47,8 +47,8 @@ -1 1 0 7 # CSR values - -1.43860767e-02 -6.81869755e-05 1.84977017e-04 -1.84977017e-04 -6.81869755e-05 -1.84977017e-04 - 1.84977017e-04 + -1.43860825e-02 -6.81869986e-05 1.84977083e-04 -1.84977083e-04 -6.81869986e-05 -1.84977083e-04 + 1.84977083e-04 # CSR column indices 1 2 4 5 1 1 1 # CSR row pointers @@ -56,10 +56,10 @@ 0 -1 0 19 # CSR values - -4.65463624e-04 -1.07329516e-02 -4.65463624e-04 -2.39349059e-03 1.64006185e-03 4.79445675e-03 - -2.39349059e-03 -3.28106526e-05 -1.70415956e-08 1.11096944e-04 -2.43373348e-05 -1.64006185e-03 - 1.70415956e-08 -2.48280309e-05 -6.30977696e-08 -4.79445675e-03 -1.11096944e-04 -6.30977696e-08 - 3.70915668e-04 + -4.65463619e-04 -1.07329502e-02 -4.65463619e-04 -2.39349071e-03 1.64006195e-03 4.79445694e-03 + -2.39349071e-03 -3.28106524e-05 -1.70415611e-08 1.11096944e-04 -2.43373360e-05 -1.64006195e-03 + 1.70415611e-08 -2.48280323e-05 -6.30977816e-08 -4.79445694e-03 -1.11096944e-04 -6.30977816e-08 + 3.70915672e-04 # CSR column indices 0 0 1 2 4 5 0 2 4 5 3 0 2 4 5 0 2 4 5 @@ -68,11 +68,11 @@ 0 0 -1 26 # CSR values - -4.29636647e-04 -4.90063436e-05 -1.68219858e-04 -4.37651525e-05 4.37651525e-05 -4.29636647e-04 - -4.90063436e-05 -1.68219858e-04 4.37651525e-05 -4.37651525e-05 -4.90063436e-05 -4.90063436e-05 - -3.08149925e-05 -1.03638112e-04 1.68219858e-04 1.68219858e-04 1.03638112e-04 3.42866011e-04 - -4.37651525e-05 4.37651525e-05 -2.33005975e-05 4.05346704e-08 4.37651525e-05 -4.37651525e-05 - 4.05346704e-08 -2.33005975e-05 + -4.29636651e-04 -4.90063443e-05 -1.68219861e-04 -4.37651532e-05 4.37651532e-05 -4.29636651e-04 + -4.90063443e-05 -1.68219861e-04 4.37651532e-05 -4.37651532e-05 -4.90063443e-05 -4.90063443e-05 + -3.08149924e-05 -1.03638112e-04 1.68219861e-04 1.68219861e-04 1.03638112e-04 3.42866010e-04 + -4.37651532e-05 4.37651532e-05 -2.33005977e-05 4.05348242e-08 4.37651532e-05 -4.37651532e-05 + 4.05348242e-08 -2.33005977e-05 # CSR column indices 0 2 3 4 5 1 2 3 4 5 0 1 2 3 0 1 2 3 0 1 4 5 0 1 4 5 @@ -81,10 +81,10 @@ 0 0 0 22 # CSR values - -3.93313318e-01 -1.40393383e-02 -2.20497330e-01 -1.30005327e-01 1.30005327e-01 -1.40393383e-02 - -3.93313318e-01 -2.20497330e-01 1.30005327e-01 -1.30005327e-01 -2.20497330e-01 -2.20497330e-01 - -1.44851459e+00 -3.45178056e-01 -1.30005327e-01 1.30005327e-01 -3.80770726e-01 3.56166561e-02 - 1.30005327e-01 -1.30005327e-01 3.56166561e-02 -3.80770726e-01 + -3.93313307e-01 -1.40393374e-02 -2.20497325e-01 -1.30005325e-01 1.30005325e-01 -1.40393374e-02 + -3.93313307e-01 -2.20497325e-01 1.30005325e-01 -1.30005325e-01 -2.20497325e-01 -2.20497325e-01 + -1.44851470e+00 -3.45178275e-01 -1.30005325e-01 1.30005325e-01 -3.80770950e-01 3.56166634e-02 + 1.30005325e-01 -1.30005325e-01 3.56166634e-02 -3.80770950e-01 # CSR column indices 0 1 2 4 5 0 1 2 4 5 0 1 2 3 0 1 4 5 0 1 4 5 @@ -93,11 +93,11 @@ 0 0 1 26 # CSR values - -4.29636647e-04 -4.90063436e-05 1.68219858e-04 -4.37651525e-05 4.37651525e-05 -4.29636647e-04 - -4.90063436e-05 1.68219858e-04 4.37651525e-05 -4.37651525e-05 -4.90063436e-05 -4.90063436e-05 - -3.08149925e-05 1.03638112e-04 -1.68219858e-04 -1.68219858e-04 -1.03638112e-04 3.42866011e-04 - -4.37651525e-05 4.37651525e-05 -2.33005975e-05 4.05346704e-08 4.37651525e-05 -4.37651525e-05 - 4.05346704e-08 -2.33005975e-05 + -4.29636651e-04 -4.90063443e-05 1.68219861e-04 -4.37651532e-05 4.37651532e-05 -4.29636651e-04 + -4.90063443e-05 1.68219861e-04 4.37651532e-05 -4.37651532e-05 -4.90063443e-05 -4.90063443e-05 + -3.08149924e-05 1.03638112e-04 -1.68219861e-04 -1.68219861e-04 -1.03638112e-04 3.42866010e-04 + -4.37651532e-05 4.37651532e-05 -2.33005977e-05 4.05348242e-08 4.37651532e-05 -4.37651532e-05 + 4.05348242e-08 -2.33005977e-05 # CSR column indices 0 2 3 4 5 1 2 3 4 5 0 1 2 3 0 1 2 3 0 1 4 5 0 1 4 5 @@ -106,10 +106,10 @@ 0 1 0 19 # CSR values - -4.65463624e-04 -1.07329516e-02 -2.39349059e-03 -1.64006185e-03 -4.79445675e-03 -4.65463624e-04 - -2.39349059e-03 -3.28106526e-05 1.70415956e-08 -1.11096944e-04 -2.43373348e-05 1.64006185e-03 - -1.70415956e-08 -2.48280309e-05 -6.30977696e-08 4.79445675e-03 1.11096944e-04 -6.30977696e-08 - 3.70915668e-04 + -4.65463619e-04 -1.07329502e-02 -2.39349071e-03 -1.64006195e-03 -4.79445694e-03 -4.65463619e-04 + -2.39349071e-03 -3.28106524e-05 1.70415611e-08 -1.11096944e-04 -2.43373360e-05 1.64006195e-03 + -1.70415611e-08 -2.48280323e-05 -6.30977816e-08 4.79445694e-03 1.11096944e-04 -6.30977816e-08 + 3.70915672e-04 # CSR column indices 0 1 2 4 5 1 1 2 4 5 3 1 2 4 5 1 2 4 5 @@ -118,8 +118,8 @@ 1 -1 0 7 # CSR values - -1.43860767e-02 -6.81869755e-05 -1.84977017e-04 1.84977017e-04 -6.81869755e-05 1.84977017e-04 - -1.84977017e-04 + -1.43860825e-02 -6.81869986e-05 -1.84977083e-04 1.84977083e-04 -6.81869986e-05 1.84977083e-04 + -1.84977083e-04 # CSR column indices 0 2 4 5 0 0 0 # CSR row pointers @@ -127,10 +127,10 @@ 1 0 0 19 # CSR values - -4.65463624e-04 -1.07329516e-02 -4.65463624e-04 -2.39349059e-03 -4.79445675e-03 -1.64006185e-03 - -2.39349059e-03 -3.28106526e-05 -1.11096944e-04 1.70415956e-08 -2.43373348e-05 4.79445675e-03 - 1.11096944e-04 3.70915668e-04 -6.30977696e-08 1.64006185e-03 -1.70415956e-08 -6.30977696e-08 - -2.48280309e-05 + -4.65463619e-04 -1.07329502e-02 -4.65463619e-04 -2.39349071e-03 -4.79445694e-03 -1.64006195e-03 + -2.39349071e-03 -3.28106524e-05 -1.11096944e-04 1.70415611e-08 -2.43373360e-05 4.79445694e-03 + 1.11096944e-04 3.70915672e-04 -6.30977816e-08 1.64006195e-03 -1.70415611e-08 -6.30977816e-08 + -2.48280323e-05 # CSR column indices 0 0 1 2 4 5 0 2 4 5 3 0 2 4 5 0 2 4 5 diff --git a/tests/03_NAO_multik/nscf_out_hsr_tr_rr/result.ref b/tests/03_NAO_multik/nscf_out_hsr_tr_rr/result.ref index 066f0429edc..dcdb11d53e8 100644 --- a/tests/03_NAO_multik/nscf_out_hsr_tr_rr/result.ref +++ b/tests/03_NAO_multik/nscf_out_hsr_tr_rr/result.ref @@ -1,5 +1,5 @@ -etotref -455.5007078229423 -etotperatomref -151.8335692743 +etotref -455.5007377819708 +etotperatomref -151.8335792607 CompareHR_pass 0 CompareSR_pass 0 ComparerR_pass 0 diff --git a/tests/03_NAO_multik/nscf_out_mul/result.ref b/tests/03_NAO_multik/nscf_out_mul/result.ref index 5e27829ff33..ecace0183b9 100644 --- a/tests/03_NAO_multik/nscf_out_mul/result.ref +++ b/tests/03_NAO_multik/nscf_out_mul/result.ref @@ -1,4 +1,4 @@ -etotref -50.22627762925340 -etotperatomref -25.1131388146 +etotref -50.226277901872 +etotperatomref -25.1131389509 Compare_mulliken_pass 0 totaltimeref 0.76 diff --git a/tests/03_NAO_multik/nscf_out_pot1/result.ref b/tests/03_NAO_multik/nscf_out_pot1/result.ref index ceb67d3cdf7..75a34997e43 100644 --- a/tests/03_NAO_multik/nscf_out_pot1/result.ref +++ b/tests/03_NAO_multik/nscf_out_pot1/result.ref @@ -1,5 +1,5 @@ -etotref -196.6254071148605 -etotperatomref -98.3127035574 +etotref -196.6254306113234 +etotperatomref -98.3127153057 ComparePot1_pass 0 pointgroupref T_d spacegroupref O_h diff --git a/tests/03_NAO_multik/relax_bfgs2/result.ref b/tests/03_NAO_multik/relax_bfgs2/result.ref index a3ff371b884..4b369476459 100644 --- a/tests/03_NAO_multik/relax_bfgs2/result.ref +++ b/tests/03_NAO_multik/relax_bfgs2/result.ref @@ -1,4 +1,4 @@ -etotref -211.2397444366993 +etotref -211.239744570661 etotperatomref -105.6198722183 totalforceref 11.074506 pointgroupref C_3v diff --git a/tests/03_NAO_multik/relax_cell/result.ref b/tests/03_NAO_multik/relax_cell/result.ref index f06051ffa44..7771601424b 100644 --- a/tests/03_NAO_multik/relax_cell/result.ref +++ b/tests/03_NAO_multik/relax_cell/result.ref @@ -1,5 +1,5 @@ -etotref -211.4664311358613702 -etotperatomref -105.7332155679 +etotref -211.4664323472825 +etotperatomref -105.7332161736 totalforceref 0.000000 totalstressref 360.588600 totaltimeref 3.89 diff --git a/tests/03_NAO_multik/relax_cell_vdw2/result.ref b/tests/03_NAO_multik/relax_cell_vdw2/result.ref index 139ad3874dc..4b47e19b7fc 100644 --- a/tests/03_NAO_multik/relax_cell_vdw2/result.ref +++ b/tests/03_NAO_multik/relax_cell_vdw2/result.ref @@ -1,5 +1,5 @@ -etotref -4135.1846717460666696 -etotperatomref -2067.5923358730 +etotref -4135.184565089566 +etotperatomref -2067.5922825448 totalforceref 1.033674 totalstressref 41.898558 totaltimeref 1.50 diff --git a/tests/03_NAO_multik/relax_cell_vdw3/result.ref b/tests/03_NAO_multik/relax_cell_vdw3/result.ref index f7d6b204e9a..7a78f812ff4 100644 --- a/tests/03_NAO_multik/relax_cell_vdw3/result.ref +++ b/tests/03_NAO_multik/relax_cell_vdw3/result.ref @@ -1,5 +1,5 @@ -etotref -4135.3578643639757502 -etotperatomref -2067.6789321820 +etotref -4135.357759018113 +etotperatomref -2067.6788795091 totalforceref 1.253422 totalstressref 51.018755 totaltimeref 1.47 diff --git a/tests/03_NAO_multik/relax_cell_vdw3bj/result.ref b/tests/03_NAO_multik/relax_cell_vdw3bj/result.ref index 0b708e07745..8750d638593 100644 --- a/tests/03_NAO_multik/relax_cell_vdw3bj/result.ref +++ b/tests/03_NAO_multik/relax_cell_vdw3bj/result.ref @@ -1,5 +1,5 @@ -etotref -4136.3094065108161885 -etotperatomref -2068.1547032554 +etotref -4136.309300095619 +etotperatomref -2068.1546500478 totalforceref 1.424518 -totalstressref 16.948997 +totalstressref 16.947831 totaltimeref 1.46 diff --git a/tests/03_NAO_multik/relax_cell_vdw4_d4/result.ref b/tests/03_NAO_multik/relax_cell_vdw4_d4/result.ref index 2dffcc4b937..b7435be5b67 100644 --- a/tests/03_NAO_multik/relax_cell_vdw4_d4/result.ref +++ b/tests/03_NAO_multik/relax_cell_vdw4_d4/result.ref @@ -1,5 +1,5 @@ -etotref -4136.3779559087188318 -etotperatomref -2068.1889779544 +etotref -4136.37784949345 +etotperatomref -2068.1889247467 totalforceref 1.457000 -totalstressref 16.894570 +totalstressref 16.893404 totaltimeref 1.50 diff --git a/tests/03_NAO_multik/relax_cell_vdw4_d4s/result.ref b/tests/03_NAO_multik/relax_cell_vdw4_d4s/result.ref index 35bbc88f527..b1261fecf29 100644 --- a/tests/03_NAO_multik/relax_cell_vdw4_d4s/result.ref +++ b/tests/03_NAO_multik/relax_cell_vdw4_d4s/result.ref @@ -1,5 +1,5 @@ -etotref -4136.3692216877407191 -etotperatomref -2068.1846108439 +etotref -4136.369115272601 +etotperatomref -2068.1845576363 totalforceref 1.428828 -totalstressref 16.950691 +totalstressref 16.949526 totaltimeref 0.41 diff --git a/tests/03_NAO_multik/relax_old_cg/result.ref b/tests/03_NAO_multik/relax_old_cg/result.ref index 931a35dcb2f..b6a5e4d954c 100644 --- a/tests/03_NAO_multik/relax_old_cg/result.ref +++ b/tests/03_NAO_multik/relax_old_cg/result.ref @@ -1,5 +1,5 @@ -etotref -211.0812636016181614 -etotperatomref -105.5406318008 +etotref -211.0812632204558 +etotperatomref -105.5406316102 totalforceref 5.440956 totalstressref 833.212797 totaltimeref 4.11 diff --git a/tests/03_NAO_multik/scf_0atoms/result.ref b/tests/03_NAO_multik/scf_0atoms/result.ref index af95ced2afa..fc222efa658 100644 --- a/tests/03_NAO_multik/scf_0atoms/result.ref +++ b/tests/03_NAO_multik/scf_0atoms/result.ref @@ -1,5 +1,5 @@ -etotref -211.4490868003635171 -etotperatomref -105.7245434002 +etotref -211.4490876846097 +etotperatomref -105.7245438423 totalforceref 0.000000 totalstressref 366.791415 totaltimeref 2.69 diff --git a/tests/03_NAO_multik/scf_angle_spin4/result.ref b/tests/03_NAO_multik/scf_angle_spin4/result.ref index e1656f8f8ce..af906a04384 100644 --- a/tests/03_NAO_multik/scf_angle_spin4/result.ref +++ b/tests/03_NAO_multik/scf_angle_spin4/result.ref @@ -1,5 +1,5 @@ -etotref -6267.4651896196382950 -etotperatomref -3133.7325948098 +etotref -6267.465167442047 +etotperatomref -3133.732583721 totalforceref 0.000000 -totalstressref 3912.920437 +totalstressref 3912.961117 totaltimeref 15.08 diff --git a/tests/03_NAO_multik/scf_bspline/result.ref b/tests/03_NAO_multik/scf_bspline/result.ref index 9d1f0b02ff8..aeed7d1adda 100644 --- a/tests/03_NAO_multik/scf_bspline/result.ref +++ b/tests/03_NAO_multik/scf_bspline/result.ref @@ -1,7 +1,7 @@ -etotref -4883.8846231854440703 -etotperatomref -2441.9423115927 +etotref -4883.88470472551 +etotperatomref -2441.9423523628 totalforceref 771.961380 -totalstressref 60277.339041 +totalstressref 60277.376778 pointgroupref C_3v spacegroupref C_3v nksibzref 4 diff --git a/tests/03_NAO_multik/scf_deltaspin2/result.ref b/tests/03_NAO_multik/scf_deltaspin2/result.ref index ea1d55e48c8..44b1e622be1 100644 --- a/tests/03_NAO_multik/scf_deltaspin2/result.ref +++ b/tests/03_NAO_multik/scf_deltaspin2/result.ref @@ -1,5 +1,5 @@ -etotref -6789.4013179079911424 -etotperatomref -3394.7006589540 -totalforceref 67.888296 -totalstressref 6225.500296 +etotref -6789.401056274534 +etotperatomref -3394.7005281373 +totalforceref 67.88751000000001 +totalstressref 6225.544739 totaltimeref 2.43 diff --git a/tests/03_NAO_multik/scf_eadd/result.ref b/tests/03_NAO_multik/scf_eadd/result.ref index 784c37fad74..dc9753cc5cf 100644 --- a/tests/03_NAO_multik/scf_eadd/result.ref +++ b/tests/03_NAO_multik/scf_eadd/result.ref @@ -1,5 +1,5 @@ -etotref -193.6447450438872977 -etotperatomref -96.8223725219 +etotref -193.6447460162247 +etotperatomref -96.8223730081 totalforceref 15.021874 totalstressref 5471.376364 pointgroupref C_1h diff --git a/tests/03_NAO_multik/scf_eadd_spin2/result.ref b/tests/03_NAO_multik/scf_eadd_spin2/result.ref index 355f7d5dbc2..8c56f3ebbc6 100644 --- a/tests/03_NAO_multik/scf_eadd_spin2/result.ref +++ b/tests/03_NAO_multik/scf_eadd_spin2/result.ref @@ -1,5 +1,5 @@ -etotref -193.9556401395359444 -etotperatomref -96.9778200698 +etotref -193.9556415144183 +etotperatomref -96.97782075720001 totalforceref 12.084128 totalstressref 3832.748315 pointgroupref C_1h diff --git a/tests/03_NAO_multik/scf_eminus/result.ref b/tests/03_NAO_multik/scf_eminus/result.ref index 5e2e140e6ea..60493f560cb 100644 --- a/tests/03_NAO_multik/scf_eminus/result.ref +++ b/tests/03_NAO_multik/scf_eminus/result.ref @@ -1,7 +1,7 @@ -etotref -1889.1752752744159807 -etotperatomref -1889.1752752744 +etotref -1889.175256762182 +etotperatomref -1889.1752567622 totalforceref 0.000000 -totalstressref 821.070405 +totalstressref 821.076651 pointgroupref O_h spacegroupref O_h nksibzref 2 diff --git a/tests/03_NAO_multik/scf_eminus_spin2/result.ref b/tests/03_NAO_multik/scf_eminus_spin2/result.ref index 53edfca9b66..15be845ab01 100644 --- a/tests/03_NAO_multik/scf_eminus_spin2/result.ref +++ b/tests/03_NAO_multik/scf_eminus_spin2/result.ref @@ -1,7 +1,7 @@ -etotref -1889.0746802552100689 -etotperatomref -1889.0746802552 +etotref -1889.074659920655 +etotperatomref -1889.0746599207 totalforceref 0.000000 -totalstressref 798.184884 +totalstressref 798.190731 pointgroupref O_h spacegroupref O_h nksibzref 2 diff --git a/tests/03_NAO_multik/scf_gga_grad2_spin4/result.ref b/tests/03_NAO_multik/scf_gga_grad2_spin4/result.ref index edccf99a269..f4fb5e968ed 100644 --- a/tests/03_NAO_multik/scf_gga_grad2_spin4/result.ref +++ b/tests/03_NAO_multik/scf_gga_grad2_spin4/result.ref @@ -1,5 +1,5 @@ -etotref -6267.5006966712917347 -etotperatomref -3133.7503483356 +etotref -6267.500675032614 +etotperatomref -3133.7503375163 totalforceref 0.000000 -totalstressref 3941.107233 +totalstressref 3941.148224 totaltimeref 5.57 diff --git a/tests/03_NAO_multik/scf_in_dmr_GaAs/result.ref b/tests/03_NAO_multik/scf_in_dmr_GaAs/result.ref index 59b71894975..686e29e0179 100644 --- a/tests/03_NAO_multik/scf_in_dmr_GaAs/result.ref +++ b/tests/03_NAO_multik/scf_in_dmr_GaAs/result.ref @@ -1,5 +1,5 @@ -etotref -5069.1660720303607377 -etotperatomref -2534.5830360152 -totalforceref 89.291634 -totalstressref 2011.565088 +etotref -5069.16634229275 +etotperatomref -2534.5831711464 +totalforceref 89.29515000000001 +totalstressref 2011.57209 totaltimeref 0.33 diff --git a/tests/03_NAO_multik/scf_in_dmr_Si/result.ref b/tests/03_NAO_multik/scf_in_dmr_Si/result.ref index 6f3f4832dd1..3222af8af6d 100644 --- a/tests/03_NAO_multik/scf_in_dmr_Si/result.ref +++ b/tests/03_NAO_multik/scf_in_dmr_Si/result.ref @@ -1,4 +1,4 @@ -etotref -168.5895316605353003 +etotref -168.5895318090229 etotperatomref -84.2947658303 totalforceref 2.580908 totalstressref 193.794096 diff --git a/tests/03_NAO_multik/scf_out_chg_pot1/chg.cube.ref b/tests/03_NAO_multik/scf_out_chg_pot1/chg.cube.ref index b2ecfc2f87e..d96d1eed892 100644 --- a/tests/03_NAO_multik/scf_out_chg_pot1/chg.cube.ref +++ b/tests/03_NAO_multik/scf_out_chg_pot1/chg.cube.ref @@ -1,136 +1,136 @@ Ionic_Step 1 Cubefile created from ABACUS. Inner loop is z, followed by y and x 1 # number of spin directions 2.208163 # Fermi energy, in Ry -2 0.0 0.0 0.0 +2 0.0 0.0 0.0 8 0.662500 0.000000 0.000000 8 0.000000 0.662500 0.000000 8 0.000000 0.000000 0.662500 33 15.000000 1.325000 1.325000 1.325000 31 13.000000 0.000000 0.000000 0.000000 - 5.58353e-03 2.18221e+00 2.07562e-01 1.19126e-01 7.67323e-02 6.02807e-02 + 5.58346e-03 2.18221e+00 2.07562e-01 1.19126e-01 7.67322e-02 6.02807e-02 1.57466e-01 2.19572e+00 - 2.18221e+00 1.16536e+00 2.37646e-01 1.64234e-01 1.16112e-01 6.83896e-02 + 2.18221e+00 1.16536e+00 2.37646e-01 1.64234e-01 1.16112e-01 6.83895e-02 1.27907e-01 1.06722e+00 2.07562e-01 2.37646e-01 2.28880e-01 1.63372e-01 1.13633e-01 5.78449e-02 7.06533e-02 1.39007e-01 - 1.19126e-01 1.64234e-01 1.63372e-01 1.32380e-01 8.36269e-02 4.41108e-02 + 1.19126e-01 1.64234e-01 1.63372e-01 1.32380e-01 8.36268e-02 4.41107e-02 4.11865e-02 6.42572e-02 - 7.67323e-02 1.16112e-01 1.13633e-01 8.36269e-02 4.37874e-02 3.35748e-02 + 7.67322e-02 1.16112e-01 1.13633e-01 8.36268e-02 4.37873e-02 3.35748e-02 3.83631e-02 4.88584e-02 - 6.02807e-02 6.83896e-02 5.78449e-02 4.41108e-02 3.35748e-02 2.63647e-02 + 6.02807e-02 6.83895e-02 5.78449e-02 4.41107e-02 3.35748e-02 2.63647e-02 2.80467e-02 4.29578e-02 1.57466e-01 1.27907e-01 7.06533e-02 4.11865e-02 3.83631e-02 2.80467e-02 4.92095e-02 1.04952e-01 2.19572e+00 1.06722e+00 1.39007e-01 6.42572e-02 4.88584e-02 4.29578e-02 1.04952e-01 1.04625e+00 - 2.18221e+00 1.16536e+00 2.37646e-01 1.64234e-01 1.16112e-01 6.83896e-02 + 2.18221e+00 1.16536e+00 2.37646e-01 1.64234e-01 1.16112e-01 6.83895e-02 1.27907e-01 1.06722e+00 - 1.16536e+00 9.16094e-01 1.27736e+00 4.92662e-01 1.61484e-01 9.29643e-02 + 1.16536e+00 9.16094e-01 1.27737e+00 4.92662e-01 1.61484e-01 9.29643e-02 1.17471e-01 5.45711e-01 - 2.37646e-01 1.27736e+00 2.40739e+00 1.23255e+00 1.64801e-01 8.40243e-02 - 7.82972e-02 1.51620e-01 - 1.64234e-01 4.92662e-01 1.23255e+00 4.81993e-01 1.21578e-01 6.74730e-02 + 2.37646e-01 1.27737e+00 2.40739e+00 1.23255e+00 1.64801e-01 8.40243e-02 + 7.82971e-02 1.51620e-01 + 1.64234e-01 4.92662e-01 1.23255e+00 4.81993e-01 1.21577e-01 6.74730e-02 5.09510e-02 9.05022e-02 - 1.16112e-01 1.61484e-01 1.64801e-01 1.21578e-01 6.95388e-02 3.99685e-02 + 1.16112e-01 1.61484e-01 1.64801e-01 1.21577e-01 6.95387e-02 3.99685e-02 4.24335e-02 6.00999e-02 - 6.83896e-02 9.29643e-02 8.40243e-02 6.74730e-02 3.99685e-02 2.95603e-02 + 6.83895e-02 9.29643e-02 8.40243e-02 6.74730e-02 3.99685e-02 2.95603e-02 3.21705e-02 4.65705e-02 - 1.27907e-01 1.17471e-01 7.82972e-02 5.09510e-02 4.24335e-02 3.21705e-02 - 4.55573e-02 9.43573e-02 + 1.27907e-01 1.17471e-01 7.82971e-02 5.09510e-02 4.24335e-02 3.21705e-02 + 4.55572e-02 9.43572e-02 1.06722e+00 5.45711e-01 1.51620e-01 9.05022e-02 6.00999e-02 4.65705e-02 - 9.43573e-02 4.94732e-01 + 9.43572e-02 4.94732e-01 2.07562e-01 2.37646e-01 2.28880e-01 1.63372e-01 1.13633e-01 5.78449e-02 7.06533e-02 1.39007e-01 - 2.37646e-01 1.27736e+00 2.40739e+00 1.23255e+00 1.64801e-01 8.40243e-02 - 7.82972e-02 1.51620e-01 - 2.28880e-01 2.40739e+00 5.81645e-03 2.39320e+00 1.94498e-01 8.51576e-02 + 2.37646e-01 1.27737e+00 2.40739e+00 1.23255e+00 1.64801e-01 8.40243e-02 + 7.82971e-02 1.51620e-01 + 2.28880e-01 2.40739e+00 5.81643e-03 2.39320e+00 1.94498e-01 8.51576e-02 6.66000e-02 1.16541e-01 1.63372e-01 1.23255e+00 2.39320e+00 1.23378e+00 1.32731e-01 7.61344e-02 - 5.52126e-02 8.72644e-02 - 1.13633e-01 1.64801e-01 1.94498e-01 1.32731e-01 8.30022e-02 4.47298e-02 - 4.13448e-02 6.16640e-02 - 5.78449e-02 8.40243e-02 8.51576e-02 7.61344e-02 4.47298e-02 3.48676e-02 + 5.52125e-02 8.72644e-02 + 1.13633e-01 1.64801e-01 1.94498e-01 1.32731e-01 8.30021e-02 4.47298e-02 + 4.13447e-02 6.16640e-02 + 5.78449e-02 8.40243e-02 8.51576e-02 7.61344e-02 4.47298e-02 3.48675e-02 3.36248e-02 3.85916e-02 - 7.06533e-02 7.82972e-02 6.66000e-02 5.52126e-02 4.13448e-02 3.36248e-02 - 3.36094e-02 5.74526e-02 + 7.06533e-02 7.82971e-02 6.66000e-02 5.52125e-02 4.13447e-02 3.36248e-02 + 3.36093e-02 5.74526e-02 1.39007e-01 1.51620e-01 1.16541e-01 8.72644e-02 6.16640e-02 3.85916e-02 5.74526e-02 1.00802e-01 - 1.19126e-01 1.64234e-01 1.63372e-01 1.32380e-01 8.36269e-02 4.41108e-02 + 1.19126e-01 1.64234e-01 1.63372e-01 1.32380e-01 8.36268e-02 4.41107e-02 4.11865e-02 6.42572e-02 - 1.64234e-01 4.92662e-01 1.23255e+00 4.81993e-01 1.21578e-01 6.74730e-02 + 1.64234e-01 4.92662e-01 1.23255e+00 4.81993e-01 1.21577e-01 6.74730e-02 5.09510e-02 9.05022e-02 1.63372e-01 1.23255e+00 2.39320e+00 1.23378e+00 1.32731e-01 7.61344e-02 - 5.52126e-02 8.72644e-02 - 1.32380e-01 4.81993e-01 1.23378e+00 4.58433e-01 1.19299e-01 6.83304e-02 - 4.94441e-02 7.37458e-02 - 8.36269e-02 1.21578e-01 1.32731e-01 1.19299e-01 8.49603e-02 4.35048e-02 + 5.52125e-02 8.72644e-02 + 1.32380e-01 4.81993e-01 1.23378e+00 4.58434e-01 1.19299e-01 6.83304e-02 + 4.94440e-02 7.37458e-02 + 8.36268e-02 1.21577e-01 1.32731e-01 1.19299e-01 8.49602e-02 4.35048e-02 3.27200e-02 4.27881e-02 - 4.41108e-02 6.74730e-02 7.61344e-02 6.83304e-02 4.35048e-02 3.15330e-02 + 4.41107e-02 6.74730e-02 7.61344e-02 6.83304e-02 4.35048e-02 3.15330e-02 3.07987e-02 3.15675e-02 - 4.11865e-02 5.09510e-02 5.52126e-02 4.94441e-02 3.27200e-02 3.07987e-02 + 4.11865e-02 5.09510e-02 5.52125e-02 4.94440e-02 3.27200e-02 3.07987e-02 2.59563e-02 3.28004e-02 6.42572e-02 9.05022e-02 8.72644e-02 7.37458e-02 4.27881e-02 3.15675e-02 3.28004e-02 4.60122e-02 - 7.67323e-02 1.16112e-01 1.13633e-01 8.36269e-02 4.37874e-02 3.35748e-02 + 7.67322e-02 1.16112e-01 1.13633e-01 8.36268e-02 4.37873e-02 3.35748e-02 3.83631e-02 4.88584e-02 - 1.16112e-01 1.61484e-01 1.64801e-01 1.21578e-01 6.95388e-02 3.99685e-02 + 1.16112e-01 1.61484e-01 1.64801e-01 1.21577e-01 6.95387e-02 3.99685e-02 4.24335e-02 6.00999e-02 - 1.13633e-01 1.64801e-01 1.94498e-01 1.32731e-01 8.30022e-02 4.47298e-02 - 4.13448e-02 6.16640e-02 - 8.36269e-02 1.21578e-01 1.32731e-01 1.19299e-01 8.49603e-02 4.35048e-02 + 1.13633e-01 1.64801e-01 1.94498e-01 1.32731e-01 8.30021e-02 4.47298e-02 + 4.13447e-02 6.16640e-02 + 8.36268e-02 1.21577e-01 1.32731e-01 1.19299e-01 8.49602e-02 4.35048e-02 3.27200e-02 4.27881e-02 - 4.37874e-02 6.95388e-02 8.30022e-02 8.49603e-02 5.74134e-02 3.62021e-02 + 4.37873e-02 6.95387e-02 8.30021e-02 8.49602e-02 5.74134e-02 3.62021e-02 2.68643e-02 2.91967e-02 3.35748e-02 3.99685e-02 4.47298e-02 4.35048e-02 3.62021e-02 2.35001e-02 1.96139e-02 2.57121e-02 - 3.83631e-02 4.24335e-02 4.13448e-02 3.27200e-02 2.68643e-02 1.96139e-02 + 3.83631e-02 4.24335e-02 4.13447e-02 3.27200e-02 2.68643e-02 1.96139e-02 2.50516e-02 2.95263e-02 4.88584e-02 6.00999e-02 6.16640e-02 4.27881e-02 2.91967e-02 2.57121e-02 - 2.95263e-02 3.70505e-02 - 6.02807e-02 6.83896e-02 5.78449e-02 4.41108e-02 3.35748e-02 2.63647e-02 + 2.95263e-02 3.70504e-02 + 6.02807e-02 6.83895e-02 5.78449e-02 4.41107e-02 3.35748e-02 2.63647e-02 2.80467e-02 4.29578e-02 - 6.83896e-02 9.29643e-02 8.40243e-02 6.74730e-02 3.99685e-02 2.95603e-02 + 6.83895e-02 9.29643e-02 8.40243e-02 6.74730e-02 3.99685e-02 2.95603e-02 3.21705e-02 4.65705e-02 - 5.78449e-02 8.40243e-02 8.51576e-02 7.61344e-02 4.47298e-02 3.48676e-02 + 5.78449e-02 8.40243e-02 8.51576e-02 7.61344e-02 4.47298e-02 3.48675e-02 3.36248e-02 3.85916e-02 - 4.41108e-02 6.74730e-02 7.61344e-02 6.83304e-02 4.35048e-02 3.15330e-02 + 4.41107e-02 6.74730e-02 7.61344e-02 6.83304e-02 4.35048e-02 3.15330e-02 3.07987e-02 3.15675e-02 3.35748e-02 3.99685e-02 4.47298e-02 4.35048e-02 3.62021e-02 2.35001e-02 1.96139e-02 2.57121e-02 - 2.63647e-02 2.95603e-02 3.48676e-02 3.15330e-02 2.35001e-02 1.97954e-02 - 1.99589e-02 2.25182e-02 - 2.80467e-02 3.21705e-02 3.36248e-02 3.07987e-02 1.96139e-02 1.99589e-02 + 2.63647e-02 2.95603e-02 3.48675e-02 3.15330e-02 2.35001e-02 1.97954e-02 + 1.99588e-02 2.25182e-02 + 2.80467e-02 3.21705e-02 3.36248e-02 3.07987e-02 1.96139e-02 1.99588e-02 1.89056e-02 2.32253e-02 4.29578e-02 4.65705e-02 3.85916e-02 3.15675e-02 2.57121e-02 2.25182e-02 2.32253e-02 3.44643e-02 1.57466e-01 1.27907e-01 7.06533e-02 4.11865e-02 3.83631e-02 2.80467e-02 4.92095e-02 1.04952e-01 - 1.27907e-01 1.17471e-01 7.82972e-02 5.09510e-02 4.24335e-02 3.21705e-02 - 4.55573e-02 9.43573e-02 - 7.06533e-02 7.82972e-02 6.66000e-02 5.52126e-02 4.13448e-02 3.36248e-02 - 3.36094e-02 5.74526e-02 - 4.11865e-02 5.09510e-02 5.52126e-02 4.94441e-02 3.27200e-02 3.07987e-02 + 1.27907e-01 1.17471e-01 7.82971e-02 5.09510e-02 4.24335e-02 3.21705e-02 + 4.55572e-02 9.43572e-02 + 7.06533e-02 7.82971e-02 6.66000e-02 5.52125e-02 4.13447e-02 3.36248e-02 + 3.36093e-02 5.74526e-02 + 4.11865e-02 5.09510e-02 5.52125e-02 4.94440e-02 3.27200e-02 3.07987e-02 2.59563e-02 3.28004e-02 - 3.83631e-02 4.24335e-02 4.13448e-02 3.27200e-02 2.68643e-02 1.96139e-02 + 3.83631e-02 4.24335e-02 4.13447e-02 3.27200e-02 2.68643e-02 1.96139e-02 2.50516e-02 2.95263e-02 - 2.80467e-02 3.21705e-02 3.36248e-02 3.07987e-02 1.96139e-02 1.99589e-02 + 2.80467e-02 3.21705e-02 3.36248e-02 3.07987e-02 1.96139e-02 1.99588e-02 1.89056e-02 2.32253e-02 - 4.92095e-02 4.55573e-02 3.36094e-02 2.59563e-02 2.50516e-02 1.89056e-02 - 2.72609e-02 3.99728e-02 - 1.04952e-01 9.43573e-02 5.74526e-02 3.28004e-02 2.95263e-02 2.32253e-02 - 3.99728e-02 7.71535e-02 + 4.92095e-02 4.55572e-02 3.36093e-02 2.59563e-02 2.50516e-02 1.89056e-02 + 2.72608e-02 3.99727e-02 + 1.04952e-01 9.43572e-02 5.74526e-02 3.28004e-02 2.95263e-02 2.32253e-02 + 3.99727e-02 7.71535e-02 2.19572e+00 1.06722e+00 1.39007e-01 6.42572e-02 4.88584e-02 4.29578e-02 1.04952e-01 1.04625e+00 1.06722e+00 5.45711e-01 1.51620e-01 9.05022e-02 6.00999e-02 4.65705e-02 - 9.43573e-02 4.94732e-01 + 9.43572e-02 4.94732e-01 1.39007e-01 1.51620e-01 1.16541e-01 8.72644e-02 6.16640e-02 3.85916e-02 5.74526e-02 1.00802e-01 6.42572e-02 9.05022e-02 8.72644e-02 7.37458e-02 4.27881e-02 3.15675e-02 3.28004e-02 4.60122e-02 4.88584e-02 6.00999e-02 6.16640e-02 4.27881e-02 2.91967e-02 2.57121e-02 - 2.95263e-02 3.70505e-02 + 2.95263e-02 3.70504e-02 4.29578e-02 4.65705e-02 3.85916e-02 3.15675e-02 2.57121e-02 2.25182e-02 2.32253e-02 3.44643e-02 - 1.04952e-01 9.43573e-02 5.74526e-02 3.28004e-02 2.95263e-02 2.32253e-02 - 3.99728e-02 7.71535e-02 - 1.04625e+00 4.94732e-01 1.00802e-01 4.60122e-02 3.70505e-02 3.44643e-02 - 7.71535e-02 4.57945e-01 + 1.04952e-01 9.43572e-02 5.74526e-02 3.28004e-02 2.95263e-02 2.32253e-02 + 3.99727e-02 7.71535e-02 + 1.04625e+00 4.94732e-01 1.00802e-01 4.60122e-02 3.70504e-02 3.44643e-02 + 7.71535e-02 4.57946e-01 diff --git a/tests/03_NAO_multik/scf_out_chg_pot1/result.ref b/tests/03_NAO_multik/scf_out_chg_pot1/result.ref index 49d243db8a6..46401c4284c 100644 --- a/tests/03_NAO_multik/scf_out_chg_pot1/result.ref +++ b/tests/03_NAO_multik/scf_out_chg_pot1/result.ref @@ -1,7 +1,7 @@ -etotref -5064.4714132185081326 -etotperatomref -2532.2357066093 -totalforceref 812.960394 -totalstressref 54550.561002 +etotref -5064.471785730573 +etotperatomref -2532.2358928653 +totalforceref 812.950116 +totalstressref 54550.681446 ComparePot1_pass 0 chg.cube_pass 0 totaltimeref 0.78 diff --git a/tests/03_NAO_multik/scf_out_chg_tau/chg.cube.ref b/tests/03_NAO_multik/scf_out_chg_tau/chg.cube.ref index 83a0ac324a7..53797d4161d 100644 --- a/tests/03_NAO_multik/scf_out_chg_tau/chg.cube.ref +++ b/tests/03_NAO_multik/scf_out_chg_tau/chg.cube.ref @@ -1,6 +1,6 @@ Ionic_Step 1 Cubefile created from ABACUS. Inner loop is z, followed by y and x 1 # number of spin directions 0.644033 # Fermi energy, in Ry -2 0.0 0.0 0.0 +2 0.0 0.0 0.0 15 0.000000 0.340000 0.340000 15 0.340000 0.000000 0.340000 15 0.340000 0.340000 0.000000 @@ -104,7 +104,7 @@ Ionic_Step 1 Cubefile created from ABACUS. Inner loop is z, followed by y and x 9.277e-02 5.272e-02 5.272e-02 1.077e-01 1.311e-01 1.384e-01 1.269e-01 9.487e-02 5.923e-02 5.923e-02 9.487e-02 1.269e-01 1.384e-01 1.311e-01 1.077e-01 - 7.322e-02 5.525e-02 7.322e-02 + 7.321e-02 5.525e-02 7.321e-02 9.860e-02 1.188e-01 1.269e-01 1.094e-01 6.638e-02 3.677e-02 6.638e-02 1.094e-01 1.269e-01 1.188e-01 9.860e-02 7.273e-02 5.204e-02 5.204e-02 7.273e-02 @@ -132,15 +132,15 @@ Ionic_Step 1 Cubefile created from ABACUS. Inner loop is z, followed by y and x 1.077e-01 1.242e-01 1.077e-01 7.273e-02 4.066e-02 2.066e-02 1.050e-02 6.186e-03 4.616e-03 4.616e-03 6.186e-03 1.050e-02 2.066e-02 4.066e-02 7.273e-02 - 9.277e-02 9.277e-02 7.322e-02 5.204e-02 3.364e-02 2.066e-02 + 9.277e-02 9.277e-02 7.321e-02 5.204e-02 3.364e-02 2.066e-02 1.266e-02 8.413e-03 7.113e-03 8.413e-03 1.266e-02 2.066e-02 - 3.364e-02 5.204e-02 7.322e-02 + 3.364e-02 5.204e-02 7.321e-02 5.185e-02 5.272e-02 5.525e-02 5.204e-02 4.066e-02 2.859e-02 1.892e-02 1.370e-02 1.370e-02 1.892e-02 2.859e-02 4.066e-02 5.204e-02 5.525e-02 5.272e-02 - 2.392e-02 5.272e-02 7.322e-02 7.273e-02 5.829e-02 4.213e-02 + 2.392e-02 5.272e-02 7.321e-02 7.273e-02 5.829e-02 4.213e-02 2.897e-02 2.401e-02 2.897e-02 4.213e-02 5.829e-02 7.273e-02 - 7.322e-02 5.272e-02 2.392e-02 + 7.321e-02 5.272e-02 2.392e-02 6.777e-02 9.268e-02 9.860e-02 9.038e-02 7.202e-02 5.018e-02 3.964e-02 5.018e-02 7.202e-02 9.038e-02 9.860e-02 9.268e-02 6.777e-02 4.007e-02 4.007e-02 @@ -552,9 +552,9 @@ Ionic_Step 1 Cubefile created from ABACUS. Inner loop is z, followed by y and x 9.277e-02 1.075e-01 9.277e-02 6.360e-02 3.923e-02 2.272e-02 1.313e-02 7.953e-03 5.833e-03 5.833e-03 7.953e-03 1.313e-02 2.272e-02 3.923e-02 6.360e-02 - 9.277e-02 9.277e-02 7.322e-02 5.204e-02 3.364e-02 2.066e-02 + 9.277e-02 9.277e-02 7.321e-02 5.204e-02 3.364e-02 2.066e-02 1.266e-02 8.413e-03 7.113e-03 8.413e-03 1.266e-02 2.066e-02 - 3.364e-02 5.204e-02 7.322e-02 + 3.364e-02 5.204e-02 7.321e-02 6.777e-02 6.360e-02 5.204e-02 3.841e-02 2.620e-02 1.720e-02 1.127e-02 8.317e-03 8.317e-03 1.127e-02 1.720e-02 2.620e-02 3.841e-02 5.204e-02 6.360e-02 @@ -588,7 +588,7 @@ Ionic_Step 1 Cubefile created from ABACUS. Inner loop is z, followed by y and x 2.347e-02 3.923e-02 5.204e-02 5.204e-02 3.923e-02 2.347e-02 1.184e-02 5.859e-03 3.214e-03 2.248e-03 2.017e-03 2.248e-03 3.214e-03 5.859e-03 1.184e-02 - 4.206e-02 6.360e-02 7.322e-02 6.360e-02 4.206e-02 2.327e-02 + 4.206e-02 6.360e-02 7.321e-02 6.360e-02 4.206e-02 2.327e-02 1.184e-02 6.267e-03 3.780e-03 2.903e-03 2.903e-03 3.780e-03 6.267e-03 1.184e-02 2.327e-02 5.185e-02 6.194e-02 5.185e-02 4.007e-02 3.245e-02 2.347e-02 @@ -642,9 +642,9 @@ Ionic_Step 1 Cubefile created from ABACUS. Inner loop is z, followed by y and x 1.824e-02 2.857e-02 5.272e-02 6.360e-02 5.455e-02 3.967e-02 2.653e-02 1.895e-02 1.895e-02 2.653e-02 3.967e-02 5.455e-02 6.360e-02 5.272e-02 2.857e-02 - 2.392e-02 5.272e-02 7.322e-02 7.273e-02 5.829e-02 4.213e-02 + 2.392e-02 5.272e-02 7.321e-02 7.273e-02 5.829e-02 4.213e-02 2.897e-02 2.401e-02 2.897e-02 4.213e-02 5.829e-02 7.273e-02 - 7.322e-02 5.272e-02 2.392e-02 + 7.321e-02 5.272e-02 2.392e-02 4.007e-02 6.360e-02 7.273e-02 6.717e-02 5.348e-02 3.817e-02 2.780e-02 2.780e-02 3.817e-02 5.348e-02 6.717e-02 7.273e-02 6.360e-02 4.007e-02 2.576e-02 @@ -672,7 +672,7 @@ Ionic_Step 1 Cubefile created from ABACUS. Inner loop is z, followed by y and x 3.255e-02 5.455e-02 7.273e-02 7.273e-02 5.455e-02 3.255e-02 1.600e-02 7.338e-03 3.780e-03 2.613e-03 2.367e-03 2.613e-03 3.780e-03 7.338e-03 1.600e-02 - 4.206e-02 6.360e-02 7.322e-02 6.360e-02 4.206e-02 2.327e-02 + 4.206e-02 6.360e-02 7.321e-02 6.360e-02 4.206e-02 2.327e-02 1.184e-02 6.267e-03 3.780e-03 2.903e-03 2.903e-03 3.780e-03 6.267e-03 1.184e-02 2.327e-02 4.007e-02 5.272e-02 5.272e-02 4.007e-02 2.820e-02 1.916e-02 diff --git a/tests/03_NAO_multik/scf_out_chg_tau/result.ref b/tests/03_NAO_multik/scf_out_chg_tau/result.ref index 7a50e464a6d..1860f9e2d8a 100644 --- a/tests/03_NAO_multik/scf_out_chg_tau/result.ref +++ b/tests/03_NAO_multik/scf_out_chg_tau/result.ref @@ -1,7 +1,7 @@ -etotref -196.4521105421517859 -etotperatomref -98.2260552711 +etotref -196.4521135916975 +etotperatomref -98.22605679580001 totalforceref 0.000000 -totalstressref 1426.533510 +totalstressref 1426.535286 chg.cube_pass 0 tau.cube_pass 0 totaltimeref 0.76 diff --git a/tests/03_NAO_multik/scf_out_chg_tau/tau.cube.ref b/tests/03_NAO_multik/scf_out_chg_tau/tau.cube.ref index 41ca199fac5..9a5fb92ddaa 100644 --- a/tests/03_NAO_multik/scf_out_chg_tau/tau.cube.ref +++ b/tests/03_NAO_multik/scf_out_chg_tau/tau.cube.ref @@ -1,683 +1,683 @@ Ionic_Step 1 Cubefile created from ABACUS. Inner loop is z, followed by y and x 1 # number of spin directions 0.644033 # Fermi energy, in Ry -2 0.0 0.0 0.0 +2 0.0 0.0 0.0 15 0.000000 0.340000 0.340000 15 0.340000 0.000000 0.340000 15 0.340000 0.340000 0.000000 14 4.000000 0.000000 0.000000 0.000000 14 4.000000 2.550000 2.550000 2.550000 - 1.80405346865e-01 1.82505675344e-01 1.16509120681e-01 6.52918175640e-02 4.77333687537e-02 3.72988193747e-02 - 3.18111513620e-02 2.99175972602e-02 2.99175972602e-02 3.18111513620e-02 3.72988193747e-02 4.77333687537e-02 - 6.52918175640e-02 1.16509120681e-01 1.82505675344e-01 - 1.82505675344e-01 1.02615488905e-01 5.04046005791e-02 3.50377196433e-02 3.42116560673e-02 3.78205596100e-02 - 4.02211086967e-02 4.34096597635e-02 4.02211086967e-02 3.78205596100e-02 3.42116560673e-02 3.50377196433e-02 - 5.04046005791e-02 1.02615488905e-01 1.82505675344e-01 - 1.16509120681e-01 5.04046005791e-02 2.76230644258e-02 2.56404718355e-02 3.16546517690e-02 4.30758146535e-02 - 5.01876788897e-02 5.01876788897e-02 4.30758146535e-02 3.16546517690e-02 2.56404718355e-02 2.76230644258e-02 - 5.04046005791e-02 1.16509120681e-01 1.76044347723e-01 - 6.52918175640e-02 3.50377196433e-02 2.56404718355e-02 2.77593740924e-02 3.92509115207e-02 5.15825069379e-02 - 6.40667422061e-02 5.15825069379e-02 3.92509115207e-02 2.77593740924e-02 2.56404718355e-02 3.50377196433e-02 - 6.52918175640e-02 9.95704232240e-02 9.95704232240e-02 - 4.77333687537e-02 3.42116560673e-02 3.16546517690e-02 3.92509115207e-02 5.77463557561e-02 7.23072529491e-02 - 7.23072529491e-02 5.77463557561e-02 3.92509115207e-02 3.16546517690e-02 3.42116560673e-02 4.77333687537e-02 - 5.61479157062e-02 6.46951081959e-02 5.61479157062e-02 - 3.72988193747e-02 3.78205596100e-02 4.30758146535e-02 5.15825069379e-02 7.23072529491e-02 8.48962030063e-02 - 7.23072529491e-02 5.15825069379e-02 4.30758146535e-02 3.78205596100e-02 3.72988193747e-02 3.85963986077e-02 - 3.97912967555e-02 3.97912967555e-02 3.85963986077e-02 - 3.18111513620e-02 4.02211086967e-02 5.01876788897e-02 6.40667422061e-02 7.23072529491e-02 7.23072529491e-02 - 6.40667422061e-02 5.01876788897e-02 4.02211086967e-02 3.18111513620e-02 2.77285509468e-02 2.42831208041e-02 - 2.38655503495e-02 2.42831208041e-02 2.77285509468e-02 - 2.99175972602e-02 4.34096597635e-02 5.01876788897e-02 5.15825069379e-02 5.77463557561e-02 5.15825069379e-02 - 5.01876788897e-02 4.34096597635e-02 2.99175972602e-02 2.21871186712e-02 1.56634321975e-02 1.25541732198e-02 - 1.25541732198e-02 1.56634321975e-02 2.21871186712e-02 - 2.99175972602e-02 4.02211086967e-02 4.30758146535e-02 3.92509115207e-02 3.92509115207e-02 4.30758146535e-02 - 4.02211086967e-02 2.99175972602e-02 1.95082540137e-02 1.13664842271e-02 6.70391326813e-03 4.59226684865e-03 - 6.70391326813e-03 1.13664842271e-02 1.95082540137e-02 - 3.18111513620e-02 3.78205596100e-02 3.16546517690e-02 2.77593740924e-02 3.16546517690e-02 3.78205596100e-02 - 3.18111513620e-02 2.21871186712e-02 1.13664842271e-02 5.12121388847e-03 1.60728955735e-03 1.60728955735e-03 - 5.12121388847e-03 1.13664842271e-02 2.21871186712e-02 - 3.72988193747e-02 3.42116560673e-02 2.56404718355e-02 2.56404718355e-02 3.42116560673e-02 3.72988193747e-02 - 2.77285509468e-02 1.56634321975e-02 6.70391326813e-03 1.60728955735e-03 2.99424480887e-04 1.60728955735e-03 - 6.70391326813e-03 1.56634321975e-02 2.77285509468e-02 - 4.77333687537e-02 3.50377196433e-02 2.76230644258e-02 3.50377196433e-02 4.77333687537e-02 3.85963986077e-02 - 2.42831208041e-02 1.25541732198e-02 4.59226684865e-03 1.60728955735e-03 1.60728955735e-03 4.59226684865e-03 - 1.25541732198e-02 2.42831208041e-02 3.85963986077e-02 - 6.52918175640e-02 5.04046005791e-02 5.04046005791e-02 6.52918175640e-02 5.61479157062e-02 3.97912967555e-02 - 2.38655503495e-02 1.25541732198e-02 6.70391326813e-03 5.12121388847e-03 6.70391326813e-03 1.25541732198e-02 - 2.38655503495e-02 3.97912967555e-02 5.61479157062e-02 - 1.16509120681e-01 1.02615488905e-01 1.16509120681e-01 9.95704232240e-02 6.46951081959e-02 3.97912967555e-02 - 2.42831208041e-02 1.56634321975e-02 1.13664842271e-02 1.13664842271e-02 1.56634321975e-02 2.42831208041e-02 - 3.97912967555e-02 6.46951081959e-02 9.95704232240e-02 - 1.82505675344e-01 1.82505675344e-01 1.76044347723e-01 9.95704232240e-02 5.61479157062e-02 3.85963986077e-02 - 2.77285509468e-02 2.21871186712e-02 1.95082540137e-02 2.21871186712e-02 2.77285509468e-02 3.85963986077e-02 - 5.61479157062e-02 9.95704232240e-02 1.76044347723e-01 - 1.82505675344e-01 1.02615488905e-01 5.04046005791e-02 3.50377196433e-02 3.42116560673e-02 3.78205596100e-02 - 4.02211086967e-02 4.34096597635e-02 4.02211086967e-02 3.78205596100e-02 3.42116560673e-02 3.50377196433e-02 - 5.04046005791e-02 1.02615488905e-01 1.82505675344e-01 - 1.02615488905e-01 3.75414545463e-02 1.55211868757e-02 1.76462182571e-02 2.80273245508e-02 4.32610311780e-02 - 5.27172717907e-02 5.27172717907e-02 4.32610311780e-02 2.80273245508e-02 1.76462182571e-02 1.55211868757e-02 - 3.75414545463e-02 1.02615488905e-01 1.83341145810e-01 - 5.04046005791e-02 1.55211868757e-02 7.66628780847e-03 1.45718308971e-02 3.18367211069e-02 5.41592621661e-02 - 7.22668367439e-02 5.41592621661e-02 3.18367211069e-02 1.45718308971e-02 7.66628780847e-03 1.55211868757e-02 - 5.04046005791e-02 1.13574350192e-01 1.13574350192e-01 - 3.50377196433e-02 1.76462182571e-02 1.45718308971e-02 2.47874578675e-02 5.21829490033e-02 8.89831281823e-02 - 8.89831281823e-02 5.21829490033e-02 2.47874578675e-02 1.45718308971e-02 1.76462182571e-02 3.50377196433e-02 - 5.92333053982e-02 8.15738219549e-02 5.92333053982e-02 - 3.42116560673e-02 2.80273245508e-02 3.18367211069e-02 5.21829490033e-02 9.62641003175e-02 1.28838821866e-01 - 9.62641003175e-02 5.21829490033e-02 3.18367211069e-02 2.80273245508e-02 3.42116560673e-02 4.46752712878e-02 - 5.24033937689e-02 5.24033937689e-02 4.46752712878e-02 - 3.78205596100e-02 4.32610311780e-02 5.41592621661e-02 8.89831281823e-02 1.28838821866e-01 1.28838821866e-01 - 8.89831281823e-02 5.41592621661e-02 4.32610311780e-02 3.78205596100e-02 3.60058531033e-02 3.49564497515e-02 - 3.71064909955e-02 3.49564497515e-02 3.60058531033e-02 - 4.02211086967e-02 5.27172717907e-02 7.22668367439e-02 8.89831281823e-02 9.62641003175e-02 8.89831281823e-02 - 7.22668367439e-02 5.27172717907e-02 4.02211086967e-02 3.08620524079e-02 2.43906523476e-02 2.13924434679e-02 - 2.13924434679e-02 2.43906523476e-02 3.08620524079e-02 - 4.34096597635e-02 5.27172717907e-02 5.41592621661e-02 5.21829490033e-02 5.21829490033e-02 5.41592621661e-02 - 5.27172717907e-02 4.34096597635e-02 2.79664526175e-02 1.78999426265e-02 1.23767071708e-02 9.66580695579e-03 - 1.23767071708e-02 1.78999426265e-02 2.79664526175e-02 - 4.02211086967e-02 4.32610311780e-02 3.18367211069e-02 2.47874578675e-02 3.18367211069e-02 4.32610311780e-02 - 4.02211086967e-02 2.79664526175e-02 1.52960780652e-02 7.92572136635e-03 3.86919526274e-03 3.86919526274e-03 - 7.92572136635e-03 1.52960780652e-02 2.79664526175e-02 - 3.78205596100e-02 2.80273245508e-02 1.45718308971e-02 1.45718308971e-02 2.80273245508e-02 3.78205596100e-02 - 3.08620524079e-02 1.78999426265e-02 7.92572136635e-03 2.15903301226e-03 6.20357753249e-04 2.15903301226e-03 - 7.92572136635e-03 1.78999426265e-02 3.08620524079e-02 - 3.42116560673e-02 1.76462182571e-02 7.66628780847e-03 1.76462182571e-02 3.42116560673e-02 3.60058531033e-02 - 2.43906523476e-02 1.23767071708e-02 3.86919526274e-03 6.20357753249e-04 6.20357753249e-04 3.86919526274e-03 - 1.23767071708e-02 2.43906523476e-02 3.60058531033e-02 - 3.50377196433e-02 1.55211868757e-02 1.55211868757e-02 3.50377196433e-02 4.46752712878e-02 3.49564497515e-02 - 2.13924434679e-02 9.66580695579e-03 3.86919526274e-03 2.15903301226e-03 3.86919526274e-03 9.66580695579e-03 - 2.13924434679e-02 3.49564497515e-02 4.46752712878e-02 - 5.04046005791e-02 3.75414545463e-02 5.04046005791e-02 5.92333053982e-02 5.24033937689e-02 3.71064909955e-02 - 2.13924434679e-02 1.23767071708e-02 7.92572136635e-03 7.92572136635e-03 1.23767071708e-02 2.13924434679e-02 - 3.71064909955e-02 5.24033937689e-02 5.92333053982e-02 - 1.02615488905e-01 1.02615488905e-01 1.13574350192e-01 8.15738219549e-02 5.24033937689e-02 3.49564497515e-02 - 2.43906523476e-02 1.78999426265e-02 1.52960780652e-02 1.78999426265e-02 2.43906523476e-02 3.49564497515e-02 - 5.24033937689e-02 8.15738219549e-02 1.13574350192e-01 - 1.82505675344e-01 1.83341145810e-01 1.13574350192e-01 5.92333053982e-02 4.46752712878e-02 3.60058531033e-02 - 3.08620524079e-02 2.79664526175e-02 2.79664526175e-02 3.08620524079e-02 3.60058531033e-02 4.46752712878e-02 - 5.92333053982e-02 1.13574350192e-01 1.83341145810e-01 - 1.16509120681e-01 5.04046005791e-02 2.76230644258e-02 2.56404718355e-02 3.16546517690e-02 4.30758146535e-02 - 5.01876788897e-02 5.01876788897e-02 4.30758146535e-02 3.16546517690e-02 2.56404718355e-02 2.76230644258e-02 - 5.04046005791e-02 1.16509120681e-01 1.76044347723e-01 - 5.04046005791e-02 1.55211868757e-02 7.66628780847e-03 1.45718308971e-02 3.18367211069e-02 5.41592621661e-02 - 7.22668367439e-02 5.41592621661e-02 3.18367211069e-02 1.45718308971e-02 7.66628780847e-03 1.55211868757e-02 - 5.04046005791e-02 1.13574350192e-01 1.13574350192e-01 - 2.76230644258e-02 7.66628780847e-03 5.85084407671e-04 1.22185262764e-02 4.60124070413e-02 9.32039362341e-02 - 9.32039362341e-02 4.60124070413e-02 1.22185262764e-02 5.85084407671e-04 7.66628780847e-03 2.76230644258e-02 - 6.09545305143e-02 8.53986300889e-02 6.09545305143e-02 - 2.56404718355e-02 1.45718308971e-02 1.22185262764e-02 3.35905473089e-02 9.58263801583e-02 1.55844281554e-01 - 9.58263801583e-02 3.35905473089e-02 1.22185262764e-02 1.45718308971e-02 2.56404718355e-02 4.40402072259e-02 - 5.84841221586e-02 5.84841221586e-02 4.40402072259e-02 - 3.16546517690e-02 3.18367211069e-02 4.60124070413e-02 9.58263801583e-02 1.78863090053e-01 1.78863090053e-01 - 9.58263801583e-02 4.60124070413e-02 3.18367211069e-02 3.16546517690e-02 3.72214469881e-02 4.27264005082e-02 - 4.57183984058e-02 4.27264005082e-02 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3.60058522358e-02 + 2.77285478946e-02 1.79922895366e-02 8.64798321502e-03 3.53131583100e-03 1.09406627114e-03 1.09406627114e-03 + 3.53131583100e-03 8.64798321502e-03 1.79922895366e-02 + 3.85963936578e-02 4.46752692169e-02 4.40401979899e-02 4.40401979899e-02 4.46752692169e-02 3.85963936578e-02 + 2.61711984516e-02 1.49682976099e-02 6.75415280204e-03 2.37586014775e-03 1.09406627114e-03 2.37586014775e-03 + 6.75415280204e-03 1.49682976099e-02 2.61711984516e-02 + 5.61479037454e-02 5.92332723978e-02 6.09545046716e-02 5.92332723978e-02 5.61479037454e-02 4.24418133049e-02 + 2.49947148844e-02 1.36280445388e-02 6.75415280204e-03 3.53131583100e-03 3.53131583100e-03 6.75415280204e-03 + 1.36280445388e-02 2.49947148844e-02 4.24418133049e-02 + 9.95704002263e-02 1.13574329708e-01 1.13574329708e-01 9.95704002263e-02 7.10938544792e-02 4.45753310830e-02 + 2.49947148844e-02 1.49682976099e-02 8.64798321502e-03 7.02062546702e-03 8.64798321502e-03 1.49682976099e-02 + 2.49947148844e-02 4.45753310830e-02 7.10938544792e-02 + 1.76044320544e-01 1.83341102766e-01 1.76044320544e-01 1.21925584357e-01 7.10938544792e-02 4.24418133049e-02 + 2.61711984516e-02 1.79922895366e-02 1.40817794233e-02 1.40817794233e-02 1.79922895366e-02 2.61711984516e-02 + 4.24418133049e-02 7.10938544792e-02 1.21925584357e-01 diff --git a/tests/03_NAO_multik/scf_out_dh_t/dhk_ref/dhkx_iat1_ik0_nao.txt b/tests/03_NAO_multik/scf_out_dh_t/dhk_ref/dhkx_iat1_ik0_nao.txt index 842c77f3406..d129d25c25f 100644 --- a/tests/03_NAO_multik/scf_out_dh_t/dhk_ref/dhkx_iat1_ik0_nao.txt +++ b/tests/03_NAO_multik/scf_out_dh_t/dhk_ref/dhkx_iat1_ik0_nao.txt @@ -6,41 +6,41 @@ # columns 13 #------------------------------------------------------------------------ Row 1 - (-2.12008022e-05,0.00000000e+00) (6.78611551e-05,0.00000000e+00) (4.96686906e-14,0.00000000e+00) (1.72417113e-03,0.00000000e+00) (-1.97083544e-14,0.00000000e+00) (2.94984166e-14,0.00000000e+00) (2.75880257e-03,0.00000000e+00) (-1.28997390e-14,0.00000000e+00) - (1.56194509e-05,0.00000000e+00) (4.13844113e-14,0.00000000e+00) (2.92166028e-14,0.00000000e+00) (-2.70536825e-05,0.00000000e+00) (-1.08423632e-14,0.00000000e+00) + (-2.12014109e-05,0.00000000e+00) (6.78657495e-05,0.00000000e+00) (8.79654770e-14,0.00000000e+00) (1.77202938e-03,0.00000000e+00) (4.15620084e-14,0.00000000e+00) (-5.19886776e-14,0.00000000e+00) (2.81949250e-03,0.00000000e+00) (2.15445575e-14,0.00000000e+00) + (1.56201271e-05,0.00000000e+00) (-1.83405157e-14,0.00000000e+00) (1.95637089e-15,0.00000000e+00) (-2.70548538e-05,0.00000000e+00) (3.98920510e-14,0.00000000e+00) Row 2 - (6.78611551e-05,0.00000000e+00) (-5.57970727e-04,0.00000000e+00) (3.03879992e-14,0.00000000e+00) (3.23767801e-03,0.00000000e+00) (-1.97488000e-14,0.00000000e+00) (6.24318868e-15,0.00000000e+00) (-6.42813142e-03,0.00000000e+00) (-1.35210417e-16,0.00000000e+00) - (-7.85946556e-05,0.00000000e+00) (2.26379384e-14,0.00000000e+00) (1.34189581e-14,0.00000000e+00) (1.36129937e-04,0.00000000e+00) (2.07018557e-14,0.00000000e+00) + (6.78657495e-05,0.00000000e+00) (-5.58007978e-04,0.00000000e+00) (-3.09705867e-16,0.00000000e+00) (3.23220670e-03,0.00000000e+00) (2.32821739e-14,0.00000000e+00) (3.40736296e-14,0.00000000e+00) (-6.43490967e-03,0.00000000e+00) (2.29408421e-14,0.00000000e+00) + (-7.86003601e-05,0.00000000e+00) (-1.68086399e-14,0.00000000e+00) (-5.22180435e-15,0.00000000e+00) (1.36139817e-04,0.00000000e+00) (3.47519307e-14,0.00000000e+00) Row 3 - (4.96566043e-14,0.00000000e+00) (3.03992749e-14,0.00000000e+00) (-2.79235818e-05,0.00000000e+00) (2.70041058e-14,0.00000000e+00) (2.90552250e-14,0.00000000e+00) (1.10978663e-04,0.00000000e+00) (1.18389311e-14,0.00000000e+00) (2.15549830e-14,0.00000000e+00) - (5.32819412e-14,0.00000000e+00) (-8.48984556e-04,0.00000000e+00) (-1.93364216e-14,0.00000000e+00) (-1.90133199e-15,0.00000000e+00) (-1.91402601e-14,0.00000000e+00) + (8.79732883e-14,0.00000000e+00) (-3.12953398e-16,0.00000000e+00) (-2.79248486e-05,0.00000000e+00) (6.82547444e-15,0.00000000e+00) (5.26282945e-15,0.00000000e+00) (1.10985997e-04,0.00000000e+00) (1.57241056e-14,0.00000000e+00) (3.66822674e-15,0.00000000e+00) + (9.32250679e-14,0.00000000e+00) (-8.48932642e-04,0.00000000e+00) (6.27703986e-14,0.00000000e+00) (6.49640463e-14,0.00000000e+00) (-9.91436793e-15,0.00000000e+00) Row 4 - (1.72417113e-03,0.00000000e+00) (3.23767801e-03,0.00000000e+00) (2.70041058e-14,0.00000000e+00) (-9.27107580e-05,0.00000000e+00) (-1.08810586e-14,0.00000000e+00) (1.11024313e-14,0.00000000e+00) (3.01690807e-04,0.00000000e+00) (1.03116660e-14,0.00000000e+00) - (-1.75478128e-03,0.00000000e+00) (1.45046845e-14,0.00000000e+00) (-1.89273686e-14,0.00000000e+00) (3.03937033e-03,0.00000000e+00) (-3.96172199e-14,0.00000000e+00) + (1.77202938e-03,0.00000000e+00) (3.23220670e-03,0.00000000e+00) (6.76996328e-15,0.00000000e+00) (-9.27165166e-05,0.00000000e+00) (4.23672970e-14,0.00000000e+00) (1.27628687e-14,0.00000000e+00) (3.01710859e-04,0.00000000e+00) (3.87471249e-14,0.00000000e+00) + (-1.75477626e-03,0.00000000e+00) (1.60386675e-13,0.00000000e+00) (-1.11564258e-14,0.00000000e+00) (3.03936165e-03,0.00000000e+00) (2.91123053e-14,0.00000000e+00) Row 5 - (-1.97135592e-14,0.00000000e+00) (-1.97340244e-14,0.00000000e+00) (2.90552256e-14,0.00000000e+00) (-1.08810582e-14,0.00000000e+00) (-2.79235818e-05,0.00000000e+00) (2.15843904e-14,0.00000000e+00) (8.86989396e-15,0.00000000e+00) (1.10978663e-04,0.00000000e+00) - (2.39079905e-15,0.00000000e+00) (-1.91274800e-14,0.00000000e+00) (1.86066645e-14,0.00000000e+00) (-1.31885922e-14,0.00000000e+00) (-8.48984556e-04,0.00000000e+00) + (4.15756689e-14,0.00000000e+00) (2.32808977e-14,0.00000000e+00) (5.26413474e-15,0.00000000e+00) (4.23735856e-14,0.00000000e+00) (-2.79248484e-05,0.00000000e+00) (3.64350148e-15,0.00000000e+00) (3.82652719e-14,0.00000000e+00) (1.10985997e-04,0.00000000e+00) + (1.18296807e-14,0.00000000e+00) (-9.91608116e-15,0.00000000e+00) (2.08025812e-14,0.00000000e+00) (-1.31341781e-14,0.00000000e+00) (-8.48932642e-04,0.00000000e+00) Row 6 - (2.94923434e-14,0.00000000e+00) (6.24430672e-15,0.00000000e+00) (1.10978663e-04,0.00000000e+00) (1.10990169e-14,0.00000000e+00) (2.15822220e-14,0.00000000e+00) (-3.72087074e-04,0.00000000e+00) (-3.68270065e-15,0.00000000e+00) (2.52144049e-14,0.00000000e+00) - (4.35662689e-14,0.00000000e+00) (1.05517226e-03,0.00000000e+00) (-4.39291373e-14,0.00000000e+00) (-9.61206397e-15,0.00000000e+00) (-2.35764729e-15,0.00000000e+00) + (-5.20085115e-14,0.00000000e+00) (3.40727688e-14,0.00000000e+00) (1.10985997e-04,0.00000000e+00) (1.27507256e-14,0.00000000e+00) (3.64175945e-15,0.00000000e+00) (-3.72110785e-04,0.00000000e+00) (5.78570414e-14,0.00000000e+00) (-1.98433323e-15,0.00000000e+00) + (2.63350923e-14,0.00000000e+00) (1.05531373e-03,0.00000000e+00) (2.93804367e-14,0.00000000e+00) (4.54991625e-14,0.00000000e+00) (-9.95880085e-15,0.00000000e+00) Row 7 - (2.75880257e-03,0.00000000e+00) (-6.42813142e-03,0.00000000e+00) (1.18407221e-14,0.00000000e+00) (3.01690807e-04,0.00000000e+00) (8.88247049e-15,0.00000000e+00) (-3.68140468e-15,0.00000000e+00) (-1.08973807e-03,0.00000000e+00) (-4.02981610e-14,0.00000000e+00) - (-2.95724945e-03,0.00000000e+00) (-8.19745419e-15,0.00000000e+00) (-2.46725136e-15,0.00000000e+00) (5.12210629e-03,0.00000000e+00) (1.50447246e-14,0.00000000e+00) + (2.81949250e-03,0.00000000e+00) (-6.43490967e-03,0.00000000e+00) (1.57084931e-14,0.00000000e+00) (3.01710859e-04,0.00000000e+00) (3.82641885e-14,0.00000000e+00) (5.78605108e-14,0.00000000e+00) (-1.08981586e-03,0.00000000e+00) (1.54452017e-14,0.00000000e+00) + (-2.95713239e-03,0.00000000e+00) (-1.88601150e-14,0.00000000e+00) (-9.97573301e-15,0.00000000e+00) (5.12190355e-03,0.00000000e+00) (5.92208811e-14,0.00000000e+00) Row 8 - (-1.29006066e-14,0.00000000e+00) (-1.43020893e-16,0.00000000e+00) (2.15443866e-14,0.00000000e+00) (1.03259767e-14,0.00000000e+00) (1.10978663e-04,0.00000000e+00) (2.52163598e-14,0.00000000e+00) (-4.02929576e-14,0.00000000e+00) (-3.72087074e-04,0.00000000e+00) - (-1.94635131e-14,0.00000000e+00) (-2.53863341e-15,0.00000000e+00) (1.10467874e-14,0.00000000e+00) (2.53053110e-14,0.00000000e+00) (1.05517226e-03,0.00000000e+00) + (2.15417097e-14,0.00000000e+00) (2.29389867e-14,0.00000000e+00) (3.66714563e-15,0.00000000e+00) (3.87553688e-14,0.00000000e+00) (1.10985997e-04,0.00000000e+00) (-1.98477507e-15,0.00000000e+00) (1.54449776e-14,0.00000000e+00) (-3.72110785e-04,0.00000000e+00) + (-3.86237634e-16,0.00000000e+00) (-9.88008200e-15,0.00000000e+00) (-1.07054871e-13,0.00000000e+00) (3.02189316e-14,0.00000000e+00) (1.05531373e-03,0.00000000e+00) Row 9 - (1.56194509e-05,0.00000000e+00) (-7.85946556e-05,0.00000000e+00) (5.32805318e-14,0.00000000e+00) (-1.75478128e-03,0.00000000e+00) (2.39036537e-15,0.00000000e+00) (4.35666822e-14,0.00000000e+00) (-2.95724945e-03,0.00000000e+00) (-1.94641637e-14,0.00000000e+00) - (-4.65206284e-05,0.00000000e+00) (-1.85562028e-15,0.00000000e+00) (-2.31042831e-15,0.00000000e+00) (3.68908596e-05,0.00000000e+00) (-3.96529441e-15,0.00000000e+00) + (1.56201271e-05,0.00000000e+00) (-7.86003601e-05,0.00000000e+00) (9.32141058e-14,0.00000000e+00) (-1.75477626e-03,0.00000000e+00) (1.18278390e-14,0.00000000e+00) (2.63354912e-14,0.00000000e+00) (-2.95713239e-03,0.00000000e+00) (-3.85201923e-16,0.00000000e+00) + (-4.65236538e-05,0.00000000e+00) (2.21976437e-14,0.00000000e+00) (6.76954718e-15,0.00000000e+00) (3.68932002e-05,0.00000000e+00) (-2.80132707e-14,0.00000000e+00) Row 10 - (4.13740013e-14,0.00000000e+00) (2.26379452e-14,0.00000000e+00) (-8.48984556e-04,0.00000000e+00) (1.45046843e-14,0.00000000e+00) (-1.91240387e-14,0.00000000e+00) (1.05517226e-03,0.00000000e+00) (-8.21217637e-15,0.00000000e+00) (-2.53473134e-15,0.00000000e+00) - (-1.86544543e-15,0.00000000e+00) (-9.79208642e-05,0.00000000e+00) (-3.05054256e-14,0.00000000e+00) (2.46416004e-14,0.00000000e+00) (1.59961094e-14,0.00000000e+00) + (-1.83405157e-14,0.00000000e+00) (-1.67883111e-14,0.00000000e+00) (-8.48932642e-04,0.00000000e+00) (1.60426457e-13,0.00000000e+00) (-9.91326414e-15,0.00000000e+00) (1.05531373e-03,0.00000000e+00) (-1.88672912e-14,0.00000000e+00) (-9.87767108e-15,0.00000000e+00) + (2.21989447e-14,0.00000000e+00) (-9.79258089e-05,0.00000000e+00) (8.89757349e-15,0.00000000e+00) (1.99168825e-15,0.00000000e+00) (3.42093329e-14,0.00000000e+00) Row 11 - (2.92131581e-14,0.00000000e+00) (1.34155454e-14,0.00000000e+00) (-1.93424957e-14,0.00000000e+00) (-1.89273827e-14,0.00000000e+00) (1.86075189e-14,0.00000000e+00) (-4.39291271e-14,0.00000000e+00) (-2.46811745e-15,0.00000000e+00) (1.10489562e-14,0.00000000e+00) - (-2.31030973e-15,0.00000000e+00) (-3.04880788e-14,0.00000000e+00) (-3.88951514e-05,0.00000000e+00) (-1.18667053e-14,0.00000000e+00) (2.34828500e-14,0.00000000e+00) + (1.95506489e-15,0.00000000e+00) (-5.22156869e-15,0.00000000e+00) (6.27798890e-14,0.00000000e+00) (-1.11475367e-14,0.00000000e+00) (2.08017121e-14,0.00000000e+00) (2.93769772e-14,0.00000000e+00) (-9.97592568e-15,0.00000000e+00) (-1.07054624e-13,0.00000000e+00) + (6.76459268e-15,0.00000000e+00) (8.89497042e-15,0.00000000e+00) (-3.88972620e-05,0.00000000e+00) (2.84733783e-14,0.00000000e+00) (-3.83674205e-14,0.00000000e+00) Row 12 - (-2.70536825e-05,0.00000000e+00) (1.36129937e-04,0.00000000e+00) (-1.90783329e-15,0.00000000e+00) (3.03937033e-03,0.00000000e+00) (-1.31913202e-14,0.00000000e+00) (-9.60587936e-15,0.00000000e+00) (5.12210629e-03,0.00000000e+00) (2.53089244e-14,0.00000000e+00) - (3.68908596e-05,0.00000000e+00) (2.46324998e-14,0.00000000e+00) (-1.18609290e-14,0.00000000e+00) (-8.91185238e-05,0.00000000e+00) (-2.12390877e-14,0.00000000e+00) + (-2.70548538e-05,0.00000000e+00) (1.36139817e-04,0.00000000e+00) (6.49649387e-14,0.00000000e+00) (3.03936165e-03,0.00000000e+00) (-1.31256144e-14,0.00000000e+00) (4.55005737e-14,0.00000000e+00) (5.12190355e-03,0.00000000e+00) (3.02195507e-14,0.00000000e+00) + (3.68932002e-05,0.00000000e+00) (2.03332162e-15,0.00000000e+00) (2.84788534e-14,0.00000000e+00) (-8.91242520e-05,0.00000000e+00) (-1.98324255e-15,0.00000000e+00) Row 13 - (-1.08527854e-14,0.00000000e+00) (2.07296360e-14,0.00000000e+00) (-1.91376606e-14,0.00000000e+00) (-3.96432406e-14,0.00000000e+00) (-8.48984556e-04,0.00000000e+00) (-2.35501641e-15,0.00000000e+00) (1.50230338e-14,0.00000000e+00) (1.05517226e-03,0.00000000e+00) - (-3.96567366e-15,0.00000000e+00) (1.59770271e-14,0.00000000e+00) (2.34845854e-14,0.00000000e+00) (-2.12319325e-14,0.00000000e+00) (-9.79208642e-05,0.00000000e+00) + (3.98780503e-14,0.00000000e+00) (3.47506112e-14,0.00000000e+00) (-9.91416699e-15,0.00000000e+00) (2.91395732e-14,0.00000000e+00) (-8.48932642e-04,0.00000000e+00) (-9.95748568e-15,0.00000000e+00) (5.92308557e-14,0.00000000e+00) (1.05531373e-03,0.00000000e+00) + (-2.80053639e-14,0.00000000e+00) (3.41940026e-14,0.00000000e+00) (-3.83535427e-14,0.00000000e+00) (-1.97656097e-15,0.00000000e+00) (-9.79258089e-05,0.00000000e+00) diff --git a/tests/03_NAO_multik/scf_out_dh_t/dhk_ref/dhkx_iat1_ik1_nao.txt b/tests/03_NAO_multik/scf_out_dh_t/dhk_ref/dhkx_iat1_ik1_nao.txt index 48c64df8e16..2c2b4c64d33 100644 --- a/tests/03_NAO_multik/scf_out_dh_t/dhk_ref/dhkx_iat1_ik1_nao.txt +++ b/tests/03_NAO_multik/scf_out_dh_t/dhk_ref/dhkx_iat1_ik1_nao.txt @@ -6,41 +6,41 @@ # columns 13 #------------------------------------------------------------------------ Row 1 - (-2.12008022e-05,0.00000000e+00) (6.78611551e-05,0.00000000e+00) (4.96686906e-14,0.00000000e+00) (1.72417113e-03,0.00000000e+00) (-1.97083544e-14,0.00000000e+00) (2.94984166e-14,0.00000000e+00) (2.75880257e-03,0.00000000e+00) (-1.28997390e-14,0.00000000e+00) - (1.56194509e-05,0.00000000e+00) (4.13844113e-14,0.00000000e+00) (2.92166028e-14,0.00000000e+00) (-2.70536825e-05,0.00000000e+00) (-1.08423632e-14,0.00000000e+00) + (-2.12014109e-05,0.00000000e+00) (6.78657495e-05,0.00000000e+00) (8.79654770e-14,0.00000000e+00) (1.77202938e-03,0.00000000e+00) (4.15620084e-14,0.00000000e+00) (-5.19886776e-14,0.00000000e+00) (2.81949250e-03,0.00000000e+00) (2.15445575e-14,0.00000000e+00) + (1.56201271e-05,0.00000000e+00) (-1.83405157e-14,0.00000000e+00) (1.95637089e-15,0.00000000e+00) (-2.70548538e-05,0.00000000e+00) (3.98920510e-14,0.00000000e+00) Row 2 - (6.78611551e-05,0.00000000e+00) (-5.57970727e-04,0.00000000e+00) (3.03879992e-14,0.00000000e+00) (3.23767801e-03,0.00000000e+00) (-1.97488000e-14,0.00000000e+00) (6.24318868e-15,0.00000000e+00) (-6.42813142e-03,0.00000000e+00) (-1.35210417e-16,0.00000000e+00) - (-7.85946556e-05,0.00000000e+00) (2.26379384e-14,0.00000000e+00) (1.34189581e-14,0.00000000e+00) (1.36129937e-04,0.00000000e+00) (2.07018557e-14,0.00000000e+00) + (6.78657495e-05,0.00000000e+00) (-5.58007978e-04,0.00000000e+00) (-3.09705867e-16,0.00000000e+00) (3.23220670e-03,0.00000000e+00) (2.32821739e-14,0.00000000e+00) (3.40736296e-14,0.00000000e+00) (-6.43490967e-03,0.00000000e+00) (2.29408421e-14,0.00000000e+00) + (-7.86003601e-05,0.00000000e+00) (-1.68086399e-14,0.00000000e+00) (-5.22180435e-15,0.00000000e+00) (1.36139817e-04,0.00000000e+00) (3.47519307e-14,0.00000000e+00) Row 3 - (4.96566043e-14,0.00000000e+00) (3.03992749e-14,0.00000000e+00) (-2.79235818e-05,0.00000000e+00) (2.70041058e-14,0.00000000e+00) (2.90552250e-14,0.00000000e+00) (1.10978663e-04,0.00000000e+00) (1.18389311e-14,0.00000000e+00) (2.15549830e-14,0.00000000e+00) - (5.32819412e-14,0.00000000e+00) (-8.48984556e-04,0.00000000e+00) (-1.93364216e-14,0.00000000e+00) (-1.90133199e-15,0.00000000e+00) (-1.91402601e-14,0.00000000e+00) + (8.79732883e-14,0.00000000e+00) (-3.12953398e-16,0.00000000e+00) (-2.79248486e-05,0.00000000e+00) (6.82547444e-15,0.00000000e+00) (5.26282945e-15,0.00000000e+00) (1.10985997e-04,0.00000000e+00) (1.57241056e-14,0.00000000e+00) (3.66822674e-15,0.00000000e+00) + (9.32250679e-14,0.00000000e+00) (-8.48932642e-04,0.00000000e+00) (6.27703986e-14,0.00000000e+00) (6.49640463e-14,0.00000000e+00) (-9.91436793e-15,0.00000000e+00) Row 4 - (1.72417113e-03,0.00000000e+00) (3.23767801e-03,0.00000000e+00) (2.70041058e-14,0.00000000e+00) (-9.27107580e-05,0.00000000e+00) (-1.08810586e-14,0.00000000e+00) (1.11024313e-14,0.00000000e+00) (3.01690807e-04,0.00000000e+00) (1.03116660e-14,0.00000000e+00) - (-1.75478128e-03,0.00000000e+00) (1.45046845e-14,0.00000000e+00) (-1.89273686e-14,0.00000000e+00) (3.03937033e-03,0.00000000e+00) (-3.96172199e-14,0.00000000e+00) + (1.77202938e-03,0.00000000e+00) (3.23220670e-03,0.00000000e+00) (6.76996328e-15,0.00000000e+00) (-9.27165166e-05,0.00000000e+00) (4.23672970e-14,0.00000000e+00) (1.27628687e-14,0.00000000e+00) (3.01710859e-04,0.00000000e+00) (3.87471249e-14,0.00000000e+00) + (-1.75477626e-03,0.00000000e+00) (1.60386675e-13,0.00000000e+00) (-1.11564258e-14,0.00000000e+00) (3.03936165e-03,0.00000000e+00) (2.91123053e-14,0.00000000e+00) Row 5 - (-1.97135592e-14,0.00000000e+00) (-1.97340244e-14,0.00000000e+00) (2.90552256e-14,0.00000000e+00) (-1.08810582e-14,0.00000000e+00) (-2.79235818e-05,0.00000000e+00) (2.15843904e-14,0.00000000e+00) (8.86989396e-15,0.00000000e+00) (1.10978663e-04,0.00000000e+00) - (2.39079905e-15,0.00000000e+00) (-1.91274800e-14,0.00000000e+00) (1.86066645e-14,0.00000000e+00) (-1.31885922e-14,0.00000000e+00) (-8.48984556e-04,0.00000000e+00) + (4.15756689e-14,0.00000000e+00) (2.32808977e-14,0.00000000e+00) (5.26413474e-15,0.00000000e+00) (4.23735856e-14,0.00000000e+00) (-2.79248484e-05,0.00000000e+00) (3.64350148e-15,0.00000000e+00) (3.82652719e-14,0.00000000e+00) (1.10985997e-04,0.00000000e+00) + (1.18296807e-14,0.00000000e+00) (-9.91608116e-15,0.00000000e+00) (2.08025812e-14,0.00000000e+00) (-1.31341781e-14,0.00000000e+00) (-8.48932642e-04,0.00000000e+00) Row 6 - (2.94923434e-14,0.00000000e+00) (6.24430672e-15,0.00000000e+00) (1.10978663e-04,0.00000000e+00) (1.10990169e-14,0.00000000e+00) (2.15822220e-14,0.00000000e+00) (-3.72087074e-04,0.00000000e+00) (-3.68270065e-15,0.00000000e+00) (2.52144049e-14,0.00000000e+00) - (4.35662689e-14,0.00000000e+00) (1.05517226e-03,0.00000000e+00) (-4.39291373e-14,0.00000000e+00) (-9.61206397e-15,0.00000000e+00) (-2.35764729e-15,0.00000000e+00) + (-5.20085115e-14,0.00000000e+00) (3.40727688e-14,0.00000000e+00) (1.10985997e-04,0.00000000e+00) (1.27507256e-14,0.00000000e+00) (3.64175945e-15,0.00000000e+00) (-3.72110785e-04,0.00000000e+00) (5.78570414e-14,0.00000000e+00) (-1.98433323e-15,0.00000000e+00) + (2.63350923e-14,0.00000000e+00) (1.05531373e-03,0.00000000e+00) (2.93804367e-14,0.00000000e+00) (4.54991625e-14,0.00000000e+00) (-9.95880085e-15,0.00000000e+00) Row 7 - (2.75880257e-03,0.00000000e+00) (-6.42813142e-03,0.00000000e+00) (1.18407221e-14,0.00000000e+00) (3.01690807e-04,0.00000000e+00) (8.88247049e-15,0.00000000e+00) (-3.68140468e-15,0.00000000e+00) (-1.08973807e-03,0.00000000e+00) (-4.02981610e-14,0.00000000e+00) - (-2.95724945e-03,0.00000000e+00) (-8.19745419e-15,0.00000000e+00) (-2.46725136e-15,0.00000000e+00) (5.12210629e-03,0.00000000e+00) (1.50447246e-14,0.00000000e+00) + (2.81949250e-03,0.00000000e+00) (-6.43490967e-03,0.00000000e+00) (1.57084931e-14,0.00000000e+00) (3.01710859e-04,0.00000000e+00) (3.82641885e-14,0.00000000e+00) (5.78605108e-14,0.00000000e+00) (-1.08981586e-03,0.00000000e+00) (1.54452017e-14,0.00000000e+00) + (-2.95713239e-03,0.00000000e+00) (-1.88601150e-14,0.00000000e+00) (-9.97573301e-15,0.00000000e+00) (5.12190355e-03,0.00000000e+00) (5.92208811e-14,0.00000000e+00) Row 8 - (-1.29006066e-14,0.00000000e+00) (-1.43020893e-16,0.00000000e+00) (2.15443866e-14,0.00000000e+00) (1.03259767e-14,0.00000000e+00) (1.10978663e-04,0.00000000e+00) (2.52163598e-14,0.00000000e+00) (-4.02929576e-14,0.00000000e+00) (-3.72087074e-04,0.00000000e+00) - (-1.94635131e-14,0.00000000e+00) (-2.53863341e-15,0.00000000e+00) (1.10467874e-14,0.00000000e+00) (2.53053110e-14,0.00000000e+00) (1.05517226e-03,0.00000000e+00) + (2.15417097e-14,0.00000000e+00) (2.29389867e-14,0.00000000e+00) (3.66714563e-15,0.00000000e+00) (3.87553688e-14,0.00000000e+00) (1.10985997e-04,0.00000000e+00) (-1.98477507e-15,0.00000000e+00) (1.54449776e-14,0.00000000e+00) (-3.72110785e-04,0.00000000e+00) + (-3.86237634e-16,0.00000000e+00) (-9.88008200e-15,0.00000000e+00) (-1.07054871e-13,0.00000000e+00) (3.02189316e-14,0.00000000e+00) (1.05531373e-03,0.00000000e+00) Row 9 - (1.56194509e-05,0.00000000e+00) (-7.85946556e-05,0.00000000e+00) (5.32805318e-14,0.00000000e+00) (-1.75478128e-03,0.00000000e+00) (2.39036537e-15,0.00000000e+00) (4.35666822e-14,0.00000000e+00) (-2.95724945e-03,0.00000000e+00) (-1.94641637e-14,0.00000000e+00) - (-4.65206284e-05,0.00000000e+00) (-1.85562028e-15,0.00000000e+00) (-2.31042831e-15,0.00000000e+00) (3.68908596e-05,0.00000000e+00) (-3.96529441e-15,0.00000000e+00) + (1.56201271e-05,0.00000000e+00) (-7.86003601e-05,0.00000000e+00) (9.32141058e-14,0.00000000e+00) (-1.75477626e-03,0.00000000e+00) (1.18278390e-14,0.00000000e+00) (2.63354912e-14,0.00000000e+00) (-2.95713239e-03,0.00000000e+00) (-3.85201923e-16,0.00000000e+00) + (-4.65236538e-05,0.00000000e+00) (2.21976437e-14,0.00000000e+00) (6.76954718e-15,0.00000000e+00) (3.68932002e-05,0.00000000e+00) (-2.80132707e-14,0.00000000e+00) Row 10 - (4.13740013e-14,0.00000000e+00) (2.26379452e-14,0.00000000e+00) (-8.48984556e-04,0.00000000e+00) (1.45046843e-14,0.00000000e+00) (-1.91240387e-14,0.00000000e+00) (1.05517226e-03,0.00000000e+00) (-8.21217637e-15,0.00000000e+00) (-2.53473134e-15,0.00000000e+00) - (-1.86544543e-15,0.00000000e+00) (-9.79208642e-05,0.00000000e+00) (-3.05054256e-14,0.00000000e+00) (2.46416004e-14,0.00000000e+00) (1.59961094e-14,0.00000000e+00) + (-1.83405157e-14,0.00000000e+00) (-1.67883111e-14,0.00000000e+00) (-8.48932642e-04,0.00000000e+00) (1.60426457e-13,0.00000000e+00) (-9.91326414e-15,0.00000000e+00) (1.05531373e-03,0.00000000e+00) (-1.88672912e-14,0.00000000e+00) (-9.87767108e-15,0.00000000e+00) + (2.21989447e-14,0.00000000e+00) (-9.79258089e-05,0.00000000e+00) (8.89757349e-15,0.00000000e+00) (1.99168825e-15,0.00000000e+00) (3.42093329e-14,0.00000000e+00) Row 11 - (2.92131581e-14,0.00000000e+00) (1.34155454e-14,0.00000000e+00) (-1.93424957e-14,0.00000000e+00) (-1.89273827e-14,0.00000000e+00) (1.86075189e-14,0.00000000e+00) (-4.39291271e-14,0.00000000e+00) (-2.46811745e-15,0.00000000e+00) (1.10489562e-14,0.00000000e+00) - (-2.31030973e-15,0.00000000e+00) (-3.04880788e-14,0.00000000e+00) (-3.88951514e-05,0.00000000e+00) (-1.18667053e-14,0.00000000e+00) (2.34828500e-14,0.00000000e+00) + (1.95506489e-15,0.00000000e+00) (-5.22156869e-15,0.00000000e+00) (6.27798890e-14,0.00000000e+00) (-1.11475367e-14,0.00000000e+00) (2.08017121e-14,0.00000000e+00) (2.93769772e-14,0.00000000e+00) (-9.97592568e-15,0.00000000e+00) (-1.07054624e-13,0.00000000e+00) + (6.76459268e-15,0.00000000e+00) (8.89497042e-15,0.00000000e+00) (-3.88972620e-05,0.00000000e+00) (2.84733783e-14,0.00000000e+00) (-3.83674205e-14,0.00000000e+00) Row 12 - (-2.70536825e-05,0.00000000e+00) (1.36129937e-04,0.00000000e+00) (-1.90783329e-15,0.00000000e+00) (3.03937033e-03,0.00000000e+00) (-1.31913202e-14,0.00000000e+00) (-9.60587936e-15,0.00000000e+00) (5.12210629e-03,0.00000000e+00) (2.53089244e-14,0.00000000e+00) - (3.68908596e-05,0.00000000e+00) (2.46324998e-14,0.00000000e+00) (-1.18609290e-14,0.00000000e+00) (-8.91185238e-05,0.00000000e+00) (-2.12390877e-14,0.00000000e+00) + (-2.70548538e-05,0.00000000e+00) (1.36139817e-04,0.00000000e+00) (6.49649387e-14,0.00000000e+00) (3.03936165e-03,0.00000000e+00) (-1.31256144e-14,0.00000000e+00) (4.55005737e-14,0.00000000e+00) (5.12190355e-03,0.00000000e+00) (3.02195507e-14,0.00000000e+00) + (3.68932002e-05,0.00000000e+00) (2.03332162e-15,0.00000000e+00) (2.84788534e-14,0.00000000e+00) (-8.91242520e-05,0.00000000e+00) (-1.98324255e-15,0.00000000e+00) Row 13 - (-1.08527854e-14,0.00000000e+00) (2.07296360e-14,0.00000000e+00) (-1.91376606e-14,0.00000000e+00) (-3.96432406e-14,0.00000000e+00) (-8.48984556e-04,0.00000000e+00) (-2.35501641e-15,0.00000000e+00) (1.50230338e-14,0.00000000e+00) (1.05517226e-03,0.00000000e+00) - (-3.96567366e-15,0.00000000e+00) (1.59770271e-14,0.00000000e+00) (2.34845854e-14,0.00000000e+00) (-2.12319325e-14,0.00000000e+00) (-9.79208642e-05,0.00000000e+00) + (3.98780503e-14,0.00000000e+00) (3.47506112e-14,0.00000000e+00) (-9.91416699e-15,0.00000000e+00) (2.91395732e-14,0.00000000e+00) (-8.48932642e-04,0.00000000e+00) (-9.95748568e-15,0.00000000e+00) (5.92308557e-14,0.00000000e+00) (1.05531373e-03,0.00000000e+00) + (-2.80053639e-14,0.00000000e+00) (3.41940026e-14,0.00000000e+00) (-3.83535427e-14,0.00000000e+00) (-1.97656097e-15,0.00000000e+00) (-9.79258089e-05,0.00000000e+00) diff --git a/tests/03_NAO_multik/scf_out_dh_t/dhk_ref/dhky_iat1_ik0_nao.txt b/tests/03_NAO_multik/scf_out_dh_t/dhk_ref/dhky_iat1_ik0_nao.txt index fc70c1e73e4..e68c7377b13 100644 --- a/tests/03_NAO_multik/scf_out_dh_t/dhk_ref/dhky_iat1_ik0_nao.txt +++ b/tests/03_NAO_multik/scf_out_dh_t/dhk_ref/dhky_iat1_ik0_nao.txt @@ -6,41 +6,41 @@ # columns 13 #------------------------------------------------------------------------ Row 1 - (-2.12008021e-05,0.00000000e+00) (6.78611552e-05,0.00000000e+00) (-2.25914027e-14,0.00000000e+00) (4.28045398e-14,0.00000000e+00) (1.72417113e-03,0.00000000e+00) (-3.58867067e-14,0.00000000e+00) (1.78678312e-14,0.00000000e+00) (2.75880257e-03,0.00000000e+00) - (1.56194509e-05,0.00000000e+00) (2.13742110e-14,0.00000000e+00) (2.62503271e-14,0.00000000e+00) (2.70536825e-05,0.00000000e+00) (-2.33338772e-14,0.00000000e+00) + (-2.12014109e-05,0.00000000e+00) (6.78657494e-05,0.00000000e+00) (1.57869153e-14,0.00000000e+00) (4.78232795e-14,0.00000000e+00) (1.77202938e-03,0.00000000e+00) (8.29183237e-15,0.00000000e+00) (2.20545466e-14,0.00000000e+00) (2.81949250e-03,0.00000000e+00) + (1.56201271e-05,0.00000000e+00) (2.85067194e-14,0.00000000e+00) (3.63349882e-14,0.00000000e+00) (2.70548538e-05,0.00000000e+00) (6.80914500e-14,0.00000000e+00) Row 2 - (6.78611552e-05,0.00000000e+00) (-5.57970727e-04,0.00000000e+00) (-3.75953750e-14,0.00000000e+00) (3.78058862e-14,0.00000000e+00) (3.23767801e-03,0.00000000e+00) (-1.22002405e-14,0.00000000e+00) (-9.93106222e-15,0.00000000e+00) (-6.42813142e-03,0.00000000e+00) - (-7.85946556e-05,0.00000000e+00) (1.81086119e-14,0.00000000e+00) (4.94058446e-15,0.00000000e+00) (-1.36129937e-04,0.00000000e+00) (4.31702696e-15,0.00000000e+00) + (6.78657494e-05,0.00000000e+00) (-5.58007978e-04,0.00000000e+00) (-1.36953965e-14,0.00000000e+00) (7.10687312e-15,0.00000000e+00) (3.23220670e-03,0.00000000e+00) (3.27736418e-14,0.00000000e+00) (2.31128242e-14,0.00000000e+00) (-6.43490967e-03,0.00000000e+00) + (-7.86003602e-05,0.00000000e+00) (1.96686760e-14,0.00000000e+00) (-1.37459921e-14,0.00000000e+00) (-1.36139817e-04,0.00000000e+00) (3.78960916e-14,0.00000000e+00) Row 3 - (-2.25974742e-14,0.00000000e+00) (-3.75832162e-14,0.00000000e+00) (-2.79235817e-05,0.00000000e+00) (2.23885912e-14,0.00000000e+00) (2.75004220e-14,0.00000000e+00) (1.10978663e-04,0.00000000e+00) (2.04581902e-14,0.00000000e+00) (1.43068938e-14,0.00000000e+00) - (6.41824603e-14,0.00000000e+00) (5.01453571e-14,0.00000000e+00) (-8.48984556e-04,0.00000000e+00) (-4.12835846e-14,0.00000000e+00) (-9.87784677e-15,0.00000000e+00) + (1.57660978e-14,0.00000000e+00) (-1.37003256e-14,0.00000000e+00) (-2.79248486e-05,0.00000000e+00) (2.74066543e-14,0.00000000e+00) (4.80671401e-14,0.00000000e+00) (1.10985997e-04,0.00000000e+00) (2.40387146e-14,0.00000000e+00) (1.51703866e-14,0.00000000e+00) + (-2.03849711e-14,0.00000000e+00) (9.60051902e-15,0.00000000e+00) (-8.48932642e-04,0.00000000e+00) (-2.29572212e-14,0.00000000e+00) (-1.87951655e-14,0.00000000e+00) Row 4 - (4.27993628e-14,0.00000000e+00) (3.77979172e-14,0.00000000e+00) (2.23878323e-14,0.00000000e+00) (-2.79235817e-05,0.00000000e+00) (-5.15163485e-14,0.00000000e+00) (2.05290058e-14,0.00000000e+00) (1.10978663e-04,0.00000000e+00) (-3.53274126e-14,0.00000000e+00) - (-3.51995489e-15,0.00000000e+00) (-1.01853314e-13,0.00000000e+00) (-9.83736988e-15,0.00000000e+00) (6.53093434e-14,0.00000000e+00) (-8.48984556e-04,0.00000000e+00) + (4.78332144e-14,0.00000000e+00) (7.10559370e-15,0.00000000e+00) (2.74032141e-14,0.00000000e+00) (-2.79248486e-05,0.00000000e+00) (8.08361166e-14,0.00000000e+00) (2.40126874e-14,0.00000000e+00) (1.10985997e-04,0.00000000e+00) (6.63190299e-14,0.00000000e+00) + (-3.41365455e-14,0.00000000e+00) (-7.69154599e-16,0.00000000e+00) (-1.87606140e-14,0.00000000e+00) (6.63184516e-14,0.00000000e+00) (-8.48932642e-04,0.00000000e+00) Row 5 - (1.72417113e-03,0.00000000e+00) (3.23767801e-03,0.00000000e+00) (2.74901220e-14,0.00000000e+00) (-5.15146138e-14,0.00000000e+00) (-9.27107579e-05,0.00000000e+00) (1.44913170e-14,0.00000000e+00) (-4.37091469e-14,0.00000000e+00) (3.01690807e-04,0.00000000e+00) - (-1.75478128e-03,0.00000000e+00) (-9.71548483e-15,0.00000000e+00) (-1.97363642e-14,0.00000000e+00) (-3.03937033e-03,0.00000000e+00) (-8.37477618e-15,0.00000000e+00) + (1.77202938e-03,0.00000000e+00) (3.23220670e-03,0.00000000e+00) (4.80810179e-14,0.00000000e+00) (8.08083595e-14,0.00000000e+00) (-9.27165166e-05,0.00000000e+00) (8.21025930e-15,0.00000000e+00) (6.42421375e-14,0.00000000e+00) (3.01710859e-04,0.00000000e+00) + (-1.75477626e-03,0.00000000e+00) (-1.83594646e-14,0.00000000e+00) (4.47754364e-14,0.00000000e+00) (-3.03936165e-03,0.00000000e+00) (1.54907931e-15,0.00000000e+00) Row 6 - (-3.58846468e-14,0.00000000e+00) (-1.21943862e-14,0.00000000e+00) (1.10978663e-04,0.00000000e+00) (2.05271624e-14,0.00000000e+00) (1.44983640e-14,0.00000000e+00) (-3.72087074e-04,0.00000000e+00) (1.12450906e-14,0.00000000e+00) (2.57539590e-14,0.00000000e+00) - (6.28431324e-15,0.00000000e+00) (1.10256469e-14,0.00000000e+00) (1.05517226e-03,0.00000000e+00) (-1.58304490e-14,0.00000000e+00) (5.97553910e-16,0.00000000e+00) + (8.29026842e-15,0.00000000e+00) (3.27724667e-14,0.00000000e+00) (1.10985997e-04,0.00000000e+00) (2.40150703e-14,0.00000000e+00) (8.21893292e-15,0.00000000e+00) (-3.72110785e-04,0.00000000e+00) (2.16135607e-14,0.00000000e+00) (7.56214101e-14,0.00000000e+00) + (-1.55386300e-14,0.00000000e+00) (-7.85670055e-15,0.00000000e+00) (1.05531373e-03,0.00000000e+00) (-2.69990298e-15,0.00000000e+00) (-1.04644244e-14,0.00000000e+00) Row 7 - (1.78899489e-14,0.00000000e+00) (-9.92564110e-15,0.00000000e+00) (2.04601148e-14,0.00000000e+00) (1.10978663e-04,0.00000000e+00) (-4.37057859e-14,0.00000000e+00) (1.12398051e-14,0.00000000e+00) (-3.72087074e-04,0.00000000e+00) (-7.96420638e-14,0.00000000e+00) - (-2.26020365e-14,0.00000000e+00) (-7.07654505e-14,0.00000000e+00) (4.92871110e-16,0.00000000e+00) (5.76126160e-14,0.00000000e+00) (1.05517226e-03,0.00000000e+00) + (2.20627883e-14,0.00000000e+00) (2.31155275e-14,0.00000000e+00) (2.40410776e-14,0.00000000e+00) (1.10985997e-04,0.00000000e+00) (6.42421415e-14,0.00000000e+00) (2.16122649e-14,0.00000000e+00) (-3.72110785e-04,0.00000000e+00) (6.82864416e-14,0.00000000e+00) + (-1.47095302e-14,0.00000000e+00) (-9.65581502e-15,0.00000000e+00) (-1.07314225e-14,0.00000000e+00) (1.56353387e-14,0.00000000e+00) (1.05531373e-03,0.00000000e+00) Row 8 - (2.75880257e-03,0.00000000e+00) (-6.42813142e-03,0.00000000e+00) (1.43104722e-14,0.00000000e+00) (-3.53098486e-14,0.00000000e+00) (3.01690807e-04,0.00000000e+00) (2.57575907e-14,0.00000000e+00) (-7.96415217e-14,0.00000000e+00) (-1.08973807e-03,0.00000000e+00) - (-2.95724945e-03,0.00000000e+00) (8.10518764e-16,0.00000000e+00) (-3.92318646e-14,0.00000000e+00) (-5.12210629e-03,0.00000000e+00) (-9.11681734e-15,0.00000000e+00) + (2.81949250e-03,0.00000000e+00) (-6.43490967e-03,0.00000000e+00) (1.51669171e-14,0.00000000e+00) (6.63162137e-14,0.00000000e+00) (3.01710859e-04,0.00000000e+00) (7.56179407e-14,0.00000000e+00) (6.82743161e-14,0.00000000e+00) (-1.08981586e-03,0.00000000e+00) + (-2.95713239e-03,0.00000000e+00) (-1.54210558e-14,0.00000000e+00) (-3.47195255e-15,0.00000000e+00) (-5.12190355e-03,0.00000000e+00) (2.73720832e-15,0.00000000e+00) Row 9 - (1.56194509e-05,0.00000000e+00) (-7.85946556e-05,0.00000000e+00) (6.41811862e-14,0.00000000e+00) (-3.52515902e-15,0.00000000e+00) (-1.75478128e-03,0.00000000e+00) (6.28263103e-15,0.00000000e+00) (-2.26004914e-14,0.00000000e+00) (-2.95724945e-03,0.00000000e+00) - (-4.65206284e-05,0.00000000e+00) (-8.11120545e-15,0.00000000e+00) (-1.46289147e-14,0.00000000e+00) (-3.68908595e-05,0.00000000e+00) (-7.26228653e-15,0.00000000e+00) + (1.56201271e-05,0.00000000e+00) (-7.86003602e-05,0.00000000e+00) (-2.03851195e-14,0.00000000e+00) (-3.41392753e-14,0.00000000e+00) (-1.75477626e-03,0.00000000e+00) (-1.55368326e-14,0.00000000e+00) (-1.47109558e-14,0.00000000e+00) (-2.95713239e-03,0.00000000e+00) + (-4.65236539e-05,0.00000000e+00) (-6.18797399e-16,0.00000000e+00) (4.14371211e-14,0.00000000e+00) (-3.68932002e-05,0.00000000e+00) (-4.27153087e-14,0.00000000e+00) Row 10 - (2.13746718e-14,0.00000000e+00) (1.81108613e-14,0.00000000e+00) (5.01428363e-14,0.00000000e+00) (-1.01844315e-13,0.00000000e+00) (-9.71553909e-15,0.00000000e+00) (1.10191421e-14,0.00000000e+00) (-7.07641496e-14,0.00000000e+00) (8.06181902e-16,0.00000000e+00) - (-8.10816956e-15,0.00000000e+00) (-3.88951514e-05,0.00000000e+00) (-4.30593520e-14,0.00000000e+00) (1.70042662e-14,0.00000000e+00) (2.82526861e-14,0.00000000e+00) + (2.85054040e-14,0.00000000e+00) (1.96667390e-14,0.00000000e+00) (9.59763895e-15,0.00000000e+00) (-7.61348211e-16,0.00000000e+00) (-1.83566469e-14,0.00000000e+00) (-7.85941504e-15,0.00000000e+00) (-9.65190987e-15,0.00000000e+00) (-1.54264797e-14,0.00000000e+00) + (-6.19266735e-16,0.00000000e+00) (-3.88972620e-05,0.00000000e+00) (1.85575729e-14,0.00000000e+00) (2.16499781e-14,0.00000000e+00) (1.72162187e-14,0.00000000e+00) Row 11 - (2.62607355e-14,0.00000000e+00) (4.94084842e-15,0.00000000e+00) (-8.48984556e-04,0.00000000e+00) (-9.83216568e-15,0.00000000e+00) (-1.97389662e-14,0.00000000e+00) (1.05517226e-03,0.00000000e+00) (4.89401716e-16,0.00000000e+00) (-3.92292631e-14,0.00000000e+00) - (-1.46271801e-14,0.00000000e+00) (-4.30580511e-14,0.00000000e+00) (-9.79208641e-05,0.00000000e+00) (-1.25520263e-14,0.00000000e+00) (1.13846481e-14,0.00000000e+00) + (3.63488660e-14,0.00000000e+00) (-1.37494615e-14,0.00000000e+00) (-8.48932642e-04,0.00000000e+00) (-1.87638672e-14,0.00000000e+00) (4.47535354e-14,0.00000000e+00) (1.05531373e-03,0.00000000e+00) (-1.07357495e-14,0.00000000e+00) (-3.46566110e-15,0.00000000e+00) + (4.14410243e-14,0.00000000e+00) (1.85575733e-14,0.00000000e+00) (-9.79258089e-05,0.00000000e+00) (-1.03468302e-14,0.00000000e+00) (6.61519338e-15,0.00000000e+00) Row 12 - (2.70536825e-05,0.00000000e+00) (-1.36129937e-04,0.00000000e+00) (-4.12841267e-14,0.00000000e+00) (6.53175833e-14,0.00000000e+00) (-3.03937033e-03,0.00000000e+00) (-1.58286060e-14,0.00000000e+00) (5.76176033e-14,0.00000000e+00) (-5.12210629e-03,0.00000000e+00) - (-3.68908595e-05,0.00000000e+00) (1.70108256e-14,0.00000000e+00) (-1.25468222e-14,0.00000000e+00) (-8.91185237e-05,0.00000000e+00) (-3.70477123e-14,0.00000000e+00) + (2.70548538e-05,0.00000000e+00) (-1.36139817e-04,0.00000000e+00) (-2.29539737e-14,0.00000000e+00) (6.63235413e-14,0.00000000e+00) (-3.03936165e-03,0.00000000e+00) (-2.69602221e-15,0.00000000e+00) (1.56350787e-14,0.00000000e+00) (-5.12190355e-03,0.00000000e+00) + (-3.68932002e-05,0.00000000e+00) (2.16538737e-14,0.00000000e+00) (-1.03745858e-14,0.00000000e+00) (-8.91242520e-05,0.00000000e+00) (5.30214959e-15,0.00000000e+00) Row 13 - (-2.33530133e-14,0.00000000e+00) (4.32849245e-15,0.00000000e+00) (-9.88462300e-15,0.00000000e+00) (-8.48984556e-04,0.00000000e+00) (-8.33650384e-15,0.00000000e+00) (6.00210099e-16,0.00000000e+00) (1.05517226e-03,0.00000000e+00) (-9.09079644e-15,0.00000000e+00) - (-7.28223593e-15,0.00000000e+00) (2.82421693e-14,0.00000000e+00) (1.13820461e-14,0.00000000e+00) (-3.70233177e-14,0.00000000e+00) (-9.79208642e-05,0.00000000e+00) + (6.80583959e-14,0.00000000e+00) (3.79173485e-14,0.00000000e+00) (-1.87913745e-14,0.00000000e+00) (-8.48932642e-04,0.00000000e+00) (1.55258014e-15,0.00000000e+00) (-1.04544427e-14,0.00000000e+00) (1.05531373e-03,0.00000000e+00) (2.73308523e-15,0.00000000e+00) + (-4.27190172e-14,0.00000000e+00) (1.72023409e-14,0.00000000e+00) (6.63125378e-15,0.00000000e+00) (5.33267008e-15,0.00000000e+00) (-9.79258089e-05,0.00000000e+00) diff --git a/tests/03_NAO_multik/scf_out_dh_t/dhk_ref/dhky_iat1_ik1_nao.txt b/tests/03_NAO_multik/scf_out_dh_t/dhk_ref/dhky_iat1_ik1_nao.txt index 8669c62087e..04800ef27cd 100644 --- a/tests/03_NAO_multik/scf_out_dh_t/dhk_ref/dhky_iat1_ik1_nao.txt +++ b/tests/03_NAO_multik/scf_out_dh_t/dhk_ref/dhky_iat1_ik1_nao.txt @@ -6,41 +6,41 @@ # columns 13 #------------------------------------------------------------------------ Row 1 - (-2.12008021e-05,0.00000000e+00) (6.78611552e-05,0.00000000e+00) (-2.25914027e-14,0.00000000e+00) (4.28045398e-14,0.00000000e+00) (1.72417113e-03,0.00000000e+00) (-3.58867067e-14,0.00000000e+00) (1.78678312e-14,0.00000000e+00) (2.75880257e-03,0.00000000e+00) - (1.56194509e-05,0.00000000e+00) (2.13742110e-14,0.00000000e+00) (2.62503271e-14,0.00000000e+00) (2.70536825e-05,0.00000000e+00) (-2.33338772e-14,0.00000000e+00) + (-2.12014109e-05,0.00000000e+00) (6.78657494e-05,0.00000000e+00) (1.57869153e-14,0.00000000e+00) (4.78232795e-14,0.00000000e+00) (1.77202938e-03,0.00000000e+00) (8.29183237e-15,0.00000000e+00) (2.20545466e-14,0.00000000e+00) (2.81949250e-03,0.00000000e+00) + (1.56201271e-05,0.00000000e+00) (2.85067194e-14,0.00000000e+00) (3.63349882e-14,0.00000000e+00) (2.70548538e-05,0.00000000e+00) (6.80914500e-14,0.00000000e+00) Row 2 - (6.78611552e-05,0.00000000e+00) (-5.57970727e-04,0.00000000e+00) (-3.75953750e-14,0.00000000e+00) (3.78058862e-14,0.00000000e+00) (3.23767801e-03,0.00000000e+00) (-1.22002405e-14,0.00000000e+00) (-9.93106222e-15,0.00000000e+00) (-6.42813142e-03,0.00000000e+00) - (-7.85946556e-05,0.00000000e+00) (1.81086119e-14,0.00000000e+00) (4.94058446e-15,0.00000000e+00) (-1.36129937e-04,0.00000000e+00) (4.31702696e-15,0.00000000e+00) + (6.78657494e-05,0.00000000e+00) (-5.58007978e-04,0.00000000e+00) (-1.36953965e-14,0.00000000e+00) (7.10687312e-15,0.00000000e+00) (3.23220670e-03,0.00000000e+00) (3.27736418e-14,0.00000000e+00) (2.31128242e-14,0.00000000e+00) (-6.43490967e-03,0.00000000e+00) + (-7.86003602e-05,0.00000000e+00) (1.96686760e-14,0.00000000e+00) (-1.37459921e-14,0.00000000e+00) (-1.36139817e-04,0.00000000e+00) (3.78960916e-14,0.00000000e+00) Row 3 - (-2.25974742e-14,0.00000000e+00) (-3.75832162e-14,0.00000000e+00) (-2.79235817e-05,0.00000000e+00) (2.23885912e-14,0.00000000e+00) (2.75004220e-14,0.00000000e+00) (1.10978663e-04,0.00000000e+00) (2.04581902e-14,0.00000000e+00) (1.43068938e-14,0.00000000e+00) - (6.41824603e-14,0.00000000e+00) (5.01453571e-14,0.00000000e+00) (-8.48984556e-04,0.00000000e+00) (-4.12835846e-14,0.00000000e+00) (-9.87784677e-15,0.00000000e+00) + (1.57660978e-14,0.00000000e+00) (-1.37003256e-14,0.00000000e+00) (-2.79248486e-05,0.00000000e+00) (2.74066543e-14,0.00000000e+00) (4.80671401e-14,0.00000000e+00) (1.10985997e-04,0.00000000e+00) (2.40387146e-14,0.00000000e+00) (1.51703866e-14,0.00000000e+00) + (-2.03849711e-14,0.00000000e+00) (9.60051902e-15,0.00000000e+00) (-8.48932642e-04,0.00000000e+00) (-2.29572212e-14,0.00000000e+00) (-1.87951655e-14,0.00000000e+00) Row 4 - (4.27993628e-14,0.00000000e+00) (3.77979172e-14,0.00000000e+00) (2.23878323e-14,0.00000000e+00) (-2.79235817e-05,0.00000000e+00) (-5.15163485e-14,0.00000000e+00) (2.05290058e-14,0.00000000e+00) (1.10978663e-04,0.00000000e+00) (-3.53274126e-14,0.00000000e+00) - (-3.51995489e-15,0.00000000e+00) (-1.01853314e-13,0.00000000e+00) (-9.83736988e-15,0.00000000e+00) (6.53093434e-14,0.00000000e+00) (-8.48984556e-04,0.00000000e+00) + (4.78332144e-14,0.00000000e+00) (7.10559370e-15,0.00000000e+00) (2.74032141e-14,0.00000000e+00) (-2.79248486e-05,0.00000000e+00) (8.08361166e-14,0.00000000e+00) (2.40126874e-14,0.00000000e+00) (1.10985997e-04,0.00000000e+00) (6.63190299e-14,0.00000000e+00) + (-3.41365455e-14,0.00000000e+00) (-7.69154599e-16,0.00000000e+00) (-1.87606140e-14,0.00000000e+00) (6.63184516e-14,0.00000000e+00) (-8.48932642e-04,0.00000000e+00) Row 5 - (1.72417113e-03,0.00000000e+00) (3.23767801e-03,0.00000000e+00) (2.74901220e-14,0.00000000e+00) (-5.15146138e-14,0.00000000e+00) (-9.27107579e-05,0.00000000e+00) (1.44913170e-14,0.00000000e+00) (-4.37091469e-14,0.00000000e+00) (3.01690807e-04,0.00000000e+00) - (-1.75478128e-03,0.00000000e+00) (-9.71548483e-15,0.00000000e+00) (-1.97363642e-14,0.00000000e+00) (-3.03937033e-03,0.00000000e+00) (-8.37477618e-15,0.00000000e+00) + (1.77202938e-03,0.00000000e+00) (3.23220670e-03,0.00000000e+00) (4.80810179e-14,0.00000000e+00) (8.08083595e-14,0.00000000e+00) (-9.27165166e-05,0.00000000e+00) (8.21025930e-15,0.00000000e+00) (6.42421375e-14,0.00000000e+00) (3.01710859e-04,0.00000000e+00) + (-1.75477626e-03,0.00000000e+00) (-1.83594646e-14,0.00000000e+00) (4.47754364e-14,0.00000000e+00) (-3.03936165e-03,0.00000000e+00) (1.54907931e-15,0.00000000e+00) Row 6 - (-3.58846468e-14,0.00000000e+00) (-1.21943862e-14,0.00000000e+00) (1.10978663e-04,0.00000000e+00) (2.05271624e-14,0.00000000e+00) (1.44983640e-14,0.00000000e+00) (-3.72087074e-04,0.00000000e+00) (1.12450906e-14,0.00000000e+00) (2.57539590e-14,0.00000000e+00) - (6.28431324e-15,0.00000000e+00) (1.10256469e-14,0.00000000e+00) (1.05517226e-03,0.00000000e+00) (-1.58304490e-14,0.00000000e+00) (5.97553910e-16,0.00000000e+00) + (8.29026842e-15,0.00000000e+00) (3.27724667e-14,0.00000000e+00) (1.10985997e-04,0.00000000e+00) (2.40150703e-14,0.00000000e+00) (8.21893292e-15,0.00000000e+00) (-3.72110785e-04,0.00000000e+00) (2.16135607e-14,0.00000000e+00) (7.56214101e-14,0.00000000e+00) + (-1.55386300e-14,0.00000000e+00) (-7.85670055e-15,0.00000000e+00) (1.05531373e-03,0.00000000e+00) (-2.69990298e-15,0.00000000e+00) (-1.04644244e-14,0.00000000e+00) Row 7 - (1.78899489e-14,0.00000000e+00) (-9.92564110e-15,0.00000000e+00) (2.04601148e-14,0.00000000e+00) (1.10978663e-04,0.00000000e+00) (-4.37057859e-14,0.00000000e+00) (1.12398051e-14,0.00000000e+00) (-3.72087074e-04,0.00000000e+00) (-7.96420638e-14,0.00000000e+00) - (-2.26020365e-14,0.00000000e+00) (-7.07654505e-14,0.00000000e+00) (4.92871110e-16,0.00000000e+00) (5.76126160e-14,0.00000000e+00) (1.05517226e-03,0.00000000e+00) + (2.20627883e-14,0.00000000e+00) (2.31155275e-14,0.00000000e+00) (2.40410776e-14,0.00000000e+00) (1.10985997e-04,0.00000000e+00) (6.42421415e-14,0.00000000e+00) (2.16122649e-14,0.00000000e+00) (-3.72110785e-04,0.00000000e+00) (6.82864416e-14,0.00000000e+00) + (-1.47095302e-14,0.00000000e+00) (-9.65581502e-15,0.00000000e+00) (-1.07314225e-14,0.00000000e+00) (1.56353387e-14,0.00000000e+00) (1.05531373e-03,0.00000000e+00) Row 8 - (2.75880257e-03,0.00000000e+00) (-6.42813142e-03,0.00000000e+00) (1.43104722e-14,0.00000000e+00) (-3.53098486e-14,0.00000000e+00) (3.01690807e-04,0.00000000e+00) (2.57575907e-14,0.00000000e+00) (-7.96415217e-14,0.00000000e+00) (-1.08973807e-03,0.00000000e+00) - (-2.95724945e-03,0.00000000e+00) (8.10518764e-16,0.00000000e+00) (-3.92318646e-14,0.00000000e+00) (-5.12210629e-03,0.00000000e+00) (-9.11681734e-15,0.00000000e+00) + (2.81949250e-03,0.00000000e+00) (-6.43490967e-03,0.00000000e+00) (1.51669171e-14,0.00000000e+00) (6.63162137e-14,0.00000000e+00) (3.01710859e-04,0.00000000e+00) (7.56179407e-14,0.00000000e+00) (6.82743161e-14,0.00000000e+00) (-1.08981586e-03,0.00000000e+00) + (-2.95713239e-03,0.00000000e+00) (-1.54210558e-14,0.00000000e+00) (-3.47195255e-15,0.00000000e+00) (-5.12190355e-03,0.00000000e+00) (2.73720832e-15,0.00000000e+00) Row 9 - (1.56194509e-05,0.00000000e+00) (-7.85946556e-05,0.00000000e+00) (6.41811862e-14,0.00000000e+00) (-3.52515902e-15,0.00000000e+00) (-1.75478128e-03,0.00000000e+00) (6.28263103e-15,0.00000000e+00) (-2.26004914e-14,0.00000000e+00) (-2.95724945e-03,0.00000000e+00) - (-4.65206284e-05,0.00000000e+00) (-8.11120545e-15,0.00000000e+00) (-1.46289147e-14,0.00000000e+00) (-3.68908595e-05,0.00000000e+00) (-7.26228653e-15,0.00000000e+00) + (1.56201271e-05,0.00000000e+00) (-7.86003602e-05,0.00000000e+00) (-2.03851195e-14,0.00000000e+00) (-3.41392753e-14,0.00000000e+00) (-1.75477626e-03,0.00000000e+00) (-1.55368326e-14,0.00000000e+00) (-1.47109558e-14,0.00000000e+00) (-2.95713239e-03,0.00000000e+00) + (-4.65236539e-05,0.00000000e+00) (-6.18797399e-16,0.00000000e+00) (4.14371211e-14,0.00000000e+00) (-3.68932002e-05,0.00000000e+00) (-4.27153087e-14,0.00000000e+00) Row 10 - (2.13746718e-14,0.00000000e+00) (1.81108613e-14,0.00000000e+00) (5.01428363e-14,0.00000000e+00) (-1.01844315e-13,0.00000000e+00) (-9.71553909e-15,0.00000000e+00) (1.10191421e-14,0.00000000e+00) (-7.07641496e-14,0.00000000e+00) (8.06181902e-16,0.00000000e+00) - (-8.10816956e-15,0.00000000e+00) (-3.88951514e-05,0.00000000e+00) (-4.30593520e-14,0.00000000e+00) (1.70042662e-14,0.00000000e+00) (2.82526861e-14,0.00000000e+00) + (2.85054040e-14,0.00000000e+00) (1.96667390e-14,0.00000000e+00) (9.59763895e-15,0.00000000e+00) (-7.61348211e-16,0.00000000e+00) (-1.83566469e-14,0.00000000e+00) (-7.85941504e-15,0.00000000e+00) (-9.65190987e-15,0.00000000e+00) (-1.54264797e-14,0.00000000e+00) + (-6.19266735e-16,0.00000000e+00) (-3.88972620e-05,0.00000000e+00) (1.85575729e-14,0.00000000e+00) (2.16499781e-14,0.00000000e+00) (1.72162187e-14,0.00000000e+00) Row 11 - (2.62607355e-14,0.00000000e+00) (4.94084842e-15,0.00000000e+00) (-8.48984556e-04,0.00000000e+00) (-9.83216568e-15,0.00000000e+00) (-1.97389662e-14,0.00000000e+00) (1.05517226e-03,0.00000000e+00) (4.89401716e-16,0.00000000e+00) (-3.92292631e-14,0.00000000e+00) - (-1.46271801e-14,0.00000000e+00) (-4.30580511e-14,0.00000000e+00) (-9.79208641e-05,0.00000000e+00) (-1.25520263e-14,0.00000000e+00) (1.13846481e-14,0.00000000e+00) + (3.63488660e-14,0.00000000e+00) (-1.37494615e-14,0.00000000e+00) (-8.48932642e-04,0.00000000e+00) (-1.87638672e-14,0.00000000e+00) (4.47535354e-14,0.00000000e+00) (1.05531373e-03,0.00000000e+00) (-1.07357495e-14,0.00000000e+00) (-3.46566110e-15,0.00000000e+00) + (4.14410243e-14,0.00000000e+00) (1.85575733e-14,0.00000000e+00) (-9.79258089e-05,0.00000000e+00) (-1.03468302e-14,0.00000000e+00) (6.61519338e-15,0.00000000e+00) Row 12 - (2.70536825e-05,0.00000000e+00) (-1.36129937e-04,0.00000000e+00) (-4.12841267e-14,0.00000000e+00) (6.53175833e-14,0.00000000e+00) (-3.03937033e-03,0.00000000e+00) (-1.58286060e-14,0.00000000e+00) (5.76176033e-14,0.00000000e+00) (-5.12210629e-03,0.00000000e+00) - (-3.68908595e-05,0.00000000e+00) (1.70108256e-14,0.00000000e+00) (-1.25468222e-14,0.00000000e+00) (-8.91185237e-05,0.00000000e+00) (-3.70477123e-14,0.00000000e+00) + (2.70548538e-05,0.00000000e+00) (-1.36139817e-04,0.00000000e+00) (-2.29539737e-14,0.00000000e+00) (6.63235413e-14,0.00000000e+00) (-3.03936165e-03,0.00000000e+00) (-2.69602221e-15,0.00000000e+00) (1.56350787e-14,0.00000000e+00) (-5.12190355e-03,0.00000000e+00) + (-3.68932002e-05,0.00000000e+00) (2.16538737e-14,0.00000000e+00) (-1.03745858e-14,0.00000000e+00) (-8.91242520e-05,0.00000000e+00) (5.30214959e-15,0.00000000e+00) Row 13 - (-2.33530133e-14,0.00000000e+00) (4.32849245e-15,0.00000000e+00) (-9.88462300e-15,0.00000000e+00) (-8.48984556e-04,0.00000000e+00) (-8.33650384e-15,0.00000000e+00) (6.00210099e-16,0.00000000e+00) (1.05517226e-03,0.00000000e+00) (-9.09079644e-15,0.00000000e+00) - (-7.28223593e-15,0.00000000e+00) (2.82421693e-14,0.00000000e+00) (1.13820461e-14,0.00000000e+00) (-3.70233177e-14,0.00000000e+00) (-9.79208642e-05,0.00000000e+00) + (6.80583959e-14,0.00000000e+00) (3.79173485e-14,0.00000000e+00) (-1.87913745e-14,0.00000000e+00) (-8.48932642e-04,0.00000000e+00) (1.55258014e-15,0.00000000e+00) (-1.04544427e-14,0.00000000e+00) (1.05531373e-03,0.00000000e+00) (2.73308523e-15,0.00000000e+00) + (-4.27190172e-14,0.00000000e+00) (1.72023409e-14,0.00000000e+00) (6.63125378e-15,0.00000000e+00) (5.33267008e-15,0.00000000e+00) (-9.79258089e-05,0.00000000e+00) diff --git a/tests/03_NAO_multik/scf_out_dh_t/dhk_ref/dhkz_iat1_ik0_nao.txt b/tests/03_NAO_multik/scf_out_dh_t/dhk_ref/dhkz_iat1_ik0_nao.txt index f97f74184fc..a46897ab5e5 100644 --- a/tests/03_NAO_multik/scf_out_dh_t/dhk_ref/dhkz_iat1_ik0_nao.txt +++ b/tests/03_NAO_multik/scf_out_dh_t/dhk_ref/dhkz_iat1_ik0_nao.txt @@ -6,41 +6,41 @@ # columns 13 #------------------------------------------------------------------------ Row 1 - (-2.12008021e-05,0.00000000e+00) (6.78611551e-05,0.00000000e+00) (-1.72417113e-03,0.00000000e+00) (1.49853909e-14,0.00000000e+00) (-1.32194823e-15,0.00000000e+00) (-2.75880257e-03,0.00000000e+00) (-2.39331641e-14,0.00000000e+00) (1.29570494e-14,0.00000000e+00) - (-3.12389017e-05,0.00000000e+00) (-4.26175775e-15,0.00000000e+00) (-1.82293609e-14,0.00000000e+00) (5.57296702e-15,0.00000000e+00) (-4.50789763e-14,0.00000000e+00) + (-2.12014109e-05,0.00000000e+00) (6.78657495e-05,0.00000000e+00) (-1.77202938e-03,0.00000000e+00) (-1.38235214e-13,0.00000000e+00) (5.84660998e-14,0.00000000e+00) (-2.81949250e-03,0.00000000e+00) (-4.39632119e-14,0.00000000e+00) (4.21157100e-14,0.00000000e+00) + (-3.12402544e-05,0.00000000e+00) (-3.41210200e-14,0.00000000e+00) (-1.91216362e-15,0.00000000e+00) (6.61929470e-15,0.00000000e+00) (2.41000807e-15,0.00000000e+00) Row 2 - (6.78611551e-05,0.00000000e+00) (-5.57970727e-04,0.00000000e+00) (-3.23767801e-03,0.00000000e+00) (-4.86416060e-16,0.00000000e+00) (1.27018298e-15,0.00000000e+00) (6.42813142e-03,0.00000000e+00) (-3.32683726e-14,0.00000000e+00) (-3.69901684e-15,0.00000000e+00) - (1.57189311e-04,0.00000000e+00) (6.56400815e-15,0.00000000e+00) (1.44806852e-16,0.00000000e+00) (2.46893435e-14,0.00000000e+00) (-7.62336540e-15,0.00000000e+00) + (6.78657495e-05,0.00000000e+00) (-5.58007978e-04,0.00000000e+00) (-3.23220670e-03,0.00000000e+00) (-5.17690656e-14,0.00000000e+00) (3.89683416e-14,0.00000000e+00) (6.43490967e-03,0.00000000e+00) (-7.81224441e-14,0.00000000e+00) (2.39568236e-14,0.00000000e+00) + (1.57200720e-04,0.00000000e+00) (-1.88859894e-14,0.00000000e+00) (8.42987928e-15,0.00000000e+00) (2.38084860e-14,0.00000000e+00) (1.22441364e-14,0.00000000e+00) Row 3 - (-1.72417113e-03,0.00000000e+00) (-3.23767801e-03,0.00000000e+00) (-9.27107579e-05,0.00000000e+00) (5.16299535e-15,0.00000000e+00) (-1.89531670e-14,0.00000000e+00) (3.01690807e-04,0.00000000e+00) (8.95769994e-15,0.00000000e+00) (-1.05416869e-14,0.00000000e+00) - (-3.50956255e-03,0.00000000e+00) (-1.27929414e-14,0.00000000e+00) (1.09143934e-14,0.00000000e+00) (-3.71210940e-14,0.00000000e+00) (-5.16144763e-14,0.00000000e+00) + (-1.77202938e-03,0.00000000e+00) (-3.23220670e-03,0.00000000e+00) (-9.27165169e-05,0.00000000e+00) (5.20419725e-15,0.00000000e+00) (1.32908455e-14,0.00000000e+00) (3.01710859e-04,0.00000000e+00) (2.58381067e-14,0.00000000e+00) (3.15729434e-14,0.00000000e+00) + (-3.50955253e-03,0.00000000e+00) (-1.62740768e-13,0.00000000e+00) (8.62095381e-14,0.00000000e+00) (-4.37794660e-14,0.00000000e+00) (-1.39388282e-15,0.00000000e+00) Row 4 - (1.49975339e-14,0.00000000e+00) (-4.80344952e-16,0.00000000e+00) (5.16212843e-15,0.00000000e+00) (-2.79235816e-05,0.00000000e+00) (-6.58487499e-14,0.00000000e+00) (7.39242291e-16,0.00000000e+00) (1.10978663e-04,0.00000000e+00) (-5.45887440e-14,0.00000000e+00) - (-3.92015982e-14,0.00000000e+00) (8.48984556e-04,0.00000000e+00) (-5.18557397e-14,0.00000000e+00) (3.64619221e-14,0.00000000e+00) (1.16305758e-14,0.00000000e+00) + (-1.38235266e-13,0.00000000e+00) (-5.17748790e-14,0.00000000e+00) (5.20441044e-15,0.00000000e+00) (-2.79248483e-05,0.00000000e+00) (-1.84416834e-14,0.00000000e+00) (2.02908422e-14,0.00000000e+00) (1.10985997e-04,0.00000000e+00) (-2.72176602e-14,0.00000000e+00) + (1.21717586e-14,0.00000000e+00) (8.48932642e-04,0.00000000e+00) (-1.20701456e-15,0.00000000e+00) (-1.10401155e-13,0.00000000e+00) (4.60350165e-14,0.00000000e+00) Row 5 - (-1.32888701e-15,0.00000000e+00) (1.27538737e-15,0.00000000e+00) (-1.89531669e-14,0.00000000e+00) (-6.58496173e-14,0.00000000e+00) (-2.79235817e-05,0.00000000e+00) (-1.04707370e-14,0.00000000e+00) (-5.46163595e-14,0.00000000e+00) (1.10978663e-04,0.00000000e+00) - (1.59090581e-14,0.00000000e+00) (-5.17365472e-14,0.00000000e+00) (8.48984556e-04,0.00000000e+00) (2.86639926e-14,0.00000000e+00) (1.86336662e-14,0.00000000e+00) + (5.84521669e-14,0.00000000e+00) (3.89730566e-14,0.00000000e+00) (1.32927981e-14,0.00000000e+00) (-1.84416799e-14,0.00000000e+00) (-2.79248483e-05,0.00000000e+00) (2.94067025e-14,0.00000000e+00) (-2.72236756e-14,0.00000000e+00) (1.10985997e-04,0.00000000e+00) + (1.88742423e-14,0.00000000e+00) (-1.22436428e-15,0.00000000e+00) (8.48932642e-04,0.00000000e+00) (-6.33415118e-15,0.00000000e+00) (-6.95777379e-14,0.00000000e+00) Row 6 - (-2.75880257e-03,0.00000000e+00) (6.42813142e-03,0.00000000e+00) (3.01690807e-04,0.00000000e+00) (7.31435611e-16,0.00000000e+00) (-1.04703035e-14,0.00000000e+00) (-1.08973807e-03,0.00000000e+00) (1.42286485e-15,0.00000000e+00) (-2.07232067e-14,0.00000000e+00) - (-5.91449889e-03,0.00000000e+00) (-5.68576655e-14,0.00000000e+00) (-6.84424824e-15,0.00000000e+00) (-2.77203516e-14,0.00000000e+00) (-2.84971223e-14,0.00000000e+00) + (-2.81949250e-03,0.00000000e+00) (6.43490967e-03,0.00000000e+00) (3.01710859e-04,0.00000000e+00) (2.02921933e-14,0.00000000e+00) (2.94208414e-14,0.00000000e+00) (-1.08981587e-03,0.00000000e+00) (3.66377855e-14,0.00000000e+00) (3.02731359e-14,0.00000000e+00) + (-5.91426479e-03,0.00000000e+00) (-6.55650833e-14,0.00000000e+00) (5.68611158e-14,0.00000000e+00) (-2.84127739e-14,0.00000000e+00) (1.20936520e-14,0.00000000e+00) Row 7 - (-2.39318628e-14,0.00000000e+00) (-3.32705418e-14,0.00000000e+00) (8.94425636e-15,0.00000000e+00) (1.10978663e-04,0.00000000e+00) (-5.46139739e-14,0.00000000e+00) (1.42893426e-15,0.00000000e+00) (-3.72087074e-04,0.00000000e+00) (-8.74729049e-14,0.00000000e+00) - (-3.89062080e-14,0.00000000e+00) (-1.05517226e-03,0.00000000e+00) (-2.87374924e-14,0.00000000e+00) (7.59572829e-15,0.00000000e+00) (3.04616182e-14,0.00000000e+00) + (-4.39688443e-14,0.00000000e+00) (-7.81215576e-14,0.00000000e+00) (2.58397310e-14,0.00000000e+00) (1.10985997e-04,0.00000000e+00) (-2.72244219e-14,0.00000000e+00) (3.66326164e-14,0.00000000e+00) (-3.72110785e-04,0.00000000e+00) (-4.27292179e-14,0.00000000e+00) + (-2.31294355e-14,0.00000000e+00) (-1.05531373e-03,0.00000000e+00) (1.25053413e-14,0.00000000e+00) (-3.76629239e-14,0.00000000e+00) (5.83509879e-14,0.00000000e+00) Row 8 - (1.29609521e-14,0.00000000e+00) (-3.70206044e-15,0.00000000e+00) (-1.05564311e-14,0.00000000e+00) (-5.45846241e-14,0.00000000e+00) (1.10978663e-04,0.00000000e+00) (-2.07232075e-14,0.00000000e+00) (-8.74746392e-14,0.00000000e+00) (-3.72087074e-04,0.00000000e+00) - (-1.31223587e-14,0.00000000e+00) (-2.87283884e-14,0.00000000e+00) (-1.05517226e-03,0.00000000e+00) (1.47950884e-14,0.00000000e+00) (2.93373522e-15,0.00000000e+00) + (4.21213211e-14,0.00000000e+00) (2.39575597e-14,0.00000000e+00) (3.15740136e-14,0.00000000e+00) (-2.72225363e-14,0.00000000e+00) (1.10985997e-04,0.00000000e+00) (3.02791759e-14,0.00000000e+00) (-4.27302968e-14,0.00000000e+00) (-3.72110785e-04,0.00000000e+00) + (8.30635045e-15,0.00000000e+00) (1.25335213e-14,0.00000000e+00) (-1.05531373e-03,0.00000000e+00) (1.57357491e-14,0.00000000e+00) (2.46788849e-15,0.00000000e+00) Row 9 - (-3.12389017e-05,0.00000000e+00) (1.57189311e-04,0.00000000e+00) (-3.50956255e-03,0.00000000e+00) (-3.92123317e-14,0.00000000e+00) (1.58976740e-14,0.00000000e+00) (-5.91449889e-03,0.00000000e+00) (-3.89080508e-14,0.00000000e+00) (-1.31209501e-14,0.00000000e+00) - (-1.10417471e-04,0.00000000e+00) (-1.32748205e-14,0.00000000e+00) (-3.01174164e-14,0.00000000e+00) (4.74289832e-15,0.00000000e+00) (-1.79543413e-14,0.00000000e+00) + (-3.12402544e-05,0.00000000e+00) (1.57200720e-04,0.00000000e+00) (-3.50955253e-03,0.00000000e+00) (1.21876918e-14,0.00000000e+00) (1.88886348e-14,0.00000000e+00) (-5.91426479e-03,0.00000000e+00) (-2.31292795e-14,0.00000000e+00) (8.30713628e-15,0.00000000e+00) + (-1.10424551e-04,0.00000000e+00) (1.28404791e-15,0.00000000e+00) (2.86899195e-14,0.00000000e+00) (2.13490588e-14,0.00000000e+00) (2.18024425e-14,0.00000000e+00) Row 10 - (-4.34328975e-15,0.00000000e+00) (6.57268389e-15,0.00000000e+00) (-1.27946768e-14,0.00000000e+00) (8.48984556e-04,0.00000000e+00) (-5.17495576e-14,0.00000000e+00) (-5.68576653e-14,0.00000000e+00) (-1.05517226e-03,0.00000000e+00) (-2.87279548e-14,0.00000000e+00) - (-1.32193098e-14,0.00000000e+00) (-9.79208641e-05,0.00000000e+00) (-6.89880813e-14,0.00000000e+00) (3.47559974e-15,0.00000000e+00) (-7.15928944e-15,0.00000000e+00) + (-3.41080047e-14,0.00000000e+00) (-1.88728353e-14,0.00000000e+00) (-1.62711618e-13,0.00000000e+00) (8.48932642e-04,0.00000000e+00) (-1.22457389e-15,0.00000000e+00) (-6.55806808e-14,0.00000000e+00) (-1.05531373e-03,0.00000000e+00) (1.25348227e-14,0.00000000e+00) + (1.25775246e-15,0.00000000e+00) (-9.79258089e-05,0.00000000e+00) (2.99960024e-14,0.00000000e+00) (-1.88992134e-14,0.00000000e+00) (1.66626425e-14,0.00000000e+00) Row 11 - (-1.82224217e-14,0.00000000e+00) (1.43077210e-16,0.00000000e+00) (1.09178636e-14,0.00000000e+00) (-5.18514029e-14,0.00000000e+00) (8.48984556e-04,0.00000000e+00) (-6.84424909e-15,0.00000000e+00) (-2.87361914e-14,0.00000000e+00) (-1.05517226e-03,0.00000000e+00) - (-3.01260902e-14,0.00000000e+00) (-6.89776732e-14,0.00000000e+00) (-9.79208641e-05,0.00000000e+00) (-6.52317482e-15,0.00000000e+00) (1.60327315e-15,0.00000000e+00) + (-1.91476280e-15,0.00000000e+00) (8.43114019e-15,0.00000000e+00) (8.62004290e-14,0.00000000e+00) (-1.21243390e-15,0.00000000e+00) (8.48932642e-04,0.00000000e+00) (5.68653927e-14,0.00000000e+00) (1.25036040e-14,0.00000000e+00) (-1.05531373e-03,0.00000000e+00) + (2.86946300e-14,0.00000000e+00) (2.99960025e-14,0.00000000e+00) (-9.79258090e-05,0.00000000e+00) (3.77866689e-14,0.00000000e+00) (-2.73066435e-14,0.00000000e+00) Row 12 - (5.57531895e-15,0.00000000e+00) (2.46895150e-14,0.00000000e+00) (-3.71212307e-14,0.00000000e+00) (3.64593200e-14,0.00000000e+00) (2.86663783e-14,0.00000000e+00) (-2.77029559e-14,0.00000000e+00) (7.59778829e-15,0.00000000e+00) (1.47938958e-14,0.00000000e+00) - (4.74032589e-15,0.00000000e+00) (3.47776814e-15,0.00000000e+00) (-6.52339157e-15,0.00000000e+00) (-2.52216807e-05,0.00000000e+00) (-4.00550304e-14,0.00000000e+00) + (6.60825742e-15,0.00000000e+00) (2.38133840e-14,0.00000000e+00) (-4.37722201e-14,0.00000000e+00) (-1.10390954e-13,0.00000000e+00) (-6.32902385e-15,0.00000000e+00) (-2.84110419e-14,0.00000000e+00) (-3.76615609e-14,0.00000000e+00) (1.57379179e-14,0.00000000e+00) + (2.13536729e-14,0.00000000e+00) (-1.88906038e-14,0.00000000e+00) (3.77893332e-14,0.00000000e+00) (-2.52233548e-05,0.00000000e+00) (9.49432437e-15,0.00000000e+00) Row 13 - (-4.50945887e-14,0.00000000e+00) (-7.63117229e-15,0.00000000e+00) (-5.15780474e-14,0.00000000e+00) (1.16253716e-14,0.00000000e+00) (1.86380029e-14,0.00000000e+00) (-2.84979896e-14,0.00000000e+00) (3.04776644e-14,0.00000000e+00) (2.92549505e-15,0.00000000e+00) - (-1.79609406e-14,0.00000000e+00) (-7.15582010e-15,0.00000000e+00) (1.59286514e-15,0.00000000e+00) (-4.00527109e-14,0.00000000e+00) (-3.88951514e-05,0.00000000e+00) + (2.40041166e-15,0.00000000e+00) (1.22441637e-14,0.00000000e+00) (-1.39148468e-15,0.00000000e+00) (4.60246738e-14,0.00000000e+00) (-6.96033152e-14,0.00000000e+00) (1.20952654e-14,0.00000000e+00) (5.83616033e-14,0.00000000e+00) (2.46310424e-15,0.00000000e+00) + (2.18034760e-14,0.00000000e+00) (1.66474590e-14,0.00000000e+00) (-2.73018569e-14,0.00000000e+00) (9.49328530e-15,0.00000000e+00) (-3.88972618e-05,0.00000000e+00) diff --git a/tests/03_NAO_multik/scf_out_dh_t/dhk_ref/dhkz_iat1_ik1_nao.txt b/tests/03_NAO_multik/scf_out_dh_t/dhk_ref/dhkz_iat1_ik1_nao.txt index 95ad8e96c48..24fb0022cd5 100644 --- a/tests/03_NAO_multik/scf_out_dh_t/dhk_ref/dhkz_iat1_ik1_nao.txt +++ b/tests/03_NAO_multik/scf_out_dh_t/dhk_ref/dhkz_iat1_ik1_nao.txt @@ -6,41 +6,41 @@ # columns 13 #------------------------------------------------------------------------ Row 1 - (-2.12008021e-05,0.00000000e+00) (6.78611551e-05,0.00000000e+00) (-1.72417113e-03,0.00000000e+00) (1.49853909e-14,0.00000000e+00) (-1.32194823e-15,0.00000000e+00) (-2.75880257e-03,0.00000000e+00) (-2.39331641e-14,0.00000000e+00) (1.29570494e-14,0.00000000e+00) - (-3.12389017e-05,0.00000000e+00) (-4.26175775e-15,0.00000000e+00) (-1.82293609e-14,0.00000000e+00) (5.57296702e-15,0.00000000e+00) (-4.50789763e-14,0.00000000e+00) + (-2.12014109e-05,0.00000000e+00) (6.78657495e-05,0.00000000e+00) (-1.77202938e-03,0.00000000e+00) (-1.38235214e-13,0.00000000e+00) (5.84660998e-14,0.00000000e+00) (-2.81949250e-03,0.00000000e+00) (-4.39632119e-14,0.00000000e+00) (4.21157100e-14,0.00000000e+00) + (-3.12402544e-05,0.00000000e+00) (-3.41210200e-14,0.00000000e+00) (-1.91216362e-15,0.00000000e+00) (6.61929470e-15,0.00000000e+00) (2.41000807e-15,0.00000000e+00) Row 2 - (6.78611551e-05,0.00000000e+00) (-5.57970727e-04,0.00000000e+00) (-3.23767801e-03,0.00000000e+00) (-4.86416060e-16,0.00000000e+00) (1.27018298e-15,0.00000000e+00) (6.42813142e-03,0.00000000e+00) (-3.32683726e-14,0.00000000e+00) (-3.69901684e-15,0.00000000e+00) - (1.57189311e-04,0.00000000e+00) (6.56400815e-15,0.00000000e+00) (1.44806852e-16,0.00000000e+00) (2.46893435e-14,0.00000000e+00) (-7.62336540e-15,0.00000000e+00) + (6.78657495e-05,0.00000000e+00) (-5.58007978e-04,0.00000000e+00) (-3.23220670e-03,0.00000000e+00) (-5.17690656e-14,0.00000000e+00) (3.89683416e-14,0.00000000e+00) (6.43490967e-03,0.00000000e+00) (-7.81224441e-14,0.00000000e+00) (2.39568236e-14,0.00000000e+00) + (1.57200720e-04,0.00000000e+00) (-1.88859894e-14,0.00000000e+00) (8.42987928e-15,0.00000000e+00) (2.38084860e-14,0.00000000e+00) (1.22441364e-14,0.00000000e+00) Row 3 - (-1.72417113e-03,0.00000000e+00) (-3.23767801e-03,0.00000000e+00) (-9.27107579e-05,0.00000000e+00) (5.16299535e-15,0.00000000e+00) (-1.89531670e-14,0.00000000e+00) (3.01690807e-04,0.00000000e+00) (8.95769994e-15,0.00000000e+00) (-1.05416869e-14,0.00000000e+00) - (-3.50956255e-03,0.00000000e+00) (-1.27929414e-14,0.00000000e+00) (1.09143934e-14,0.00000000e+00) (-3.71210940e-14,0.00000000e+00) (-5.16144763e-14,0.00000000e+00) + (-1.77202938e-03,0.00000000e+00) (-3.23220670e-03,0.00000000e+00) (-9.27165169e-05,0.00000000e+00) (5.20419725e-15,0.00000000e+00) (1.32908455e-14,0.00000000e+00) (3.01710859e-04,0.00000000e+00) (2.58381067e-14,0.00000000e+00) (3.15729434e-14,0.00000000e+00) + (-3.50955253e-03,0.00000000e+00) (-1.62740768e-13,0.00000000e+00) (8.62095381e-14,0.00000000e+00) (-4.37794660e-14,0.00000000e+00) (-1.39388282e-15,0.00000000e+00) Row 4 - (1.49975339e-14,0.00000000e+00) (-4.80344952e-16,0.00000000e+00) (5.16212843e-15,0.00000000e+00) (-2.79235816e-05,0.00000000e+00) (-6.58487499e-14,0.00000000e+00) (7.39242291e-16,0.00000000e+00) (1.10978663e-04,0.00000000e+00) (-5.45887440e-14,0.00000000e+00) - (-3.92015982e-14,0.00000000e+00) (8.48984556e-04,0.00000000e+00) (-5.18557397e-14,0.00000000e+00) (3.64619221e-14,0.00000000e+00) (1.16305758e-14,0.00000000e+00) + (-1.38235266e-13,0.00000000e+00) (-5.17748790e-14,0.00000000e+00) (5.20441044e-15,0.00000000e+00) (-2.79248483e-05,0.00000000e+00) (-1.84416834e-14,0.00000000e+00) (2.02908422e-14,0.00000000e+00) (1.10985997e-04,0.00000000e+00) (-2.72176602e-14,0.00000000e+00) + (1.21717586e-14,0.00000000e+00) (8.48932642e-04,0.00000000e+00) (-1.20701456e-15,0.00000000e+00) (-1.10401155e-13,0.00000000e+00) (4.60350165e-14,0.00000000e+00) Row 5 - (-1.32888701e-15,0.00000000e+00) (1.27538737e-15,0.00000000e+00) (-1.89531669e-14,0.00000000e+00) (-6.58496173e-14,0.00000000e+00) (-2.79235817e-05,0.00000000e+00) (-1.04707370e-14,0.00000000e+00) (-5.46163595e-14,0.00000000e+00) (1.10978663e-04,0.00000000e+00) - (1.59090581e-14,0.00000000e+00) (-5.17365472e-14,0.00000000e+00) (8.48984556e-04,0.00000000e+00) (2.86639926e-14,0.00000000e+00) (1.86336662e-14,0.00000000e+00) + (5.84521669e-14,0.00000000e+00) (3.89730566e-14,0.00000000e+00) (1.32927981e-14,0.00000000e+00) (-1.84416799e-14,0.00000000e+00) (-2.79248483e-05,0.00000000e+00) (2.94067025e-14,0.00000000e+00) (-2.72236756e-14,0.00000000e+00) (1.10985997e-04,0.00000000e+00) + (1.88742423e-14,0.00000000e+00) (-1.22436428e-15,0.00000000e+00) (8.48932642e-04,0.00000000e+00) (-6.33415118e-15,0.00000000e+00) (-6.95777379e-14,0.00000000e+00) Row 6 - (-2.75880257e-03,0.00000000e+00) (6.42813142e-03,0.00000000e+00) (3.01690807e-04,0.00000000e+00) (7.31435611e-16,0.00000000e+00) (-1.04703035e-14,0.00000000e+00) (-1.08973807e-03,0.00000000e+00) (1.42286485e-15,0.00000000e+00) (-2.07232067e-14,0.00000000e+00) - (-5.91449889e-03,0.00000000e+00) (-5.68576655e-14,0.00000000e+00) (-6.84424824e-15,0.00000000e+00) (-2.77203516e-14,0.00000000e+00) (-2.84971223e-14,0.00000000e+00) + (-2.81949250e-03,0.00000000e+00) (6.43490967e-03,0.00000000e+00) (3.01710859e-04,0.00000000e+00) (2.02921933e-14,0.00000000e+00) (2.94208414e-14,0.00000000e+00) (-1.08981587e-03,0.00000000e+00) (3.66377855e-14,0.00000000e+00) (3.02731359e-14,0.00000000e+00) + (-5.91426479e-03,0.00000000e+00) (-6.55650833e-14,0.00000000e+00) (5.68611158e-14,0.00000000e+00) (-2.84127739e-14,0.00000000e+00) (1.20936520e-14,0.00000000e+00) Row 7 - (-2.39318628e-14,0.00000000e+00) (-3.32705418e-14,0.00000000e+00) (8.94425636e-15,0.00000000e+00) (1.10978663e-04,0.00000000e+00) (-5.46139739e-14,0.00000000e+00) (1.42893426e-15,0.00000000e+00) (-3.72087074e-04,0.00000000e+00) (-8.74729049e-14,0.00000000e+00) - (-3.89062080e-14,0.00000000e+00) (-1.05517226e-03,0.00000000e+00) (-2.87374924e-14,0.00000000e+00) (7.59572829e-15,0.00000000e+00) (3.04616182e-14,0.00000000e+00) + (-4.39688443e-14,0.00000000e+00) (-7.81215576e-14,0.00000000e+00) (2.58397310e-14,0.00000000e+00) (1.10985997e-04,0.00000000e+00) (-2.72244219e-14,0.00000000e+00) (3.66326164e-14,0.00000000e+00) (-3.72110785e-04,0.00000000e+00) (-4.27292179e-14,0.00000000e+00) + (-2.31294355e-14,0.00000000e+00) (-1.05531373e-03,0.00000000e+00) (1.25053413e-14,0.00000000e+00) (-3.76629239e-14,0.00000000e+00) (5.83509879e-14,0.00000000e+00) Row 8 - (1.29609521e-14,0.00000000e+00) (-3.70206044e-15,0.00000000e+00) (-1.05564311e-14,0.00000000e+00) (-5.45846241e-14,0.00000000e+00) (1.10978663e-04,0.00000000e+00) (-2.07232075e-14,0.00000000e+00) (-8.74746392e-14,0.00000000e+00) (-3.72087074e-04,0.00000000e+00) - (-1.31223587e-14,0.00000000e+00) (-2.87283884e-14,0.00000000e+00) (-1.05517226e-03,0.00000000e+00) (1.47950884e-14,0.00000000e+00) (2.93373522e-15,0.00000000e+00) + (4.21213211e-14,0.00000000e+00) (2.39575597e-14,0.00000000e+00) (3.15740136e-14,0.00000000e+00) (-2.72225363e-14,0.00000000e+00) (1.10985997e-04,0.00000000e+00) (3.02791759e-14,0.00000000e+00) (-4.27302968e-14,0.00000000e+00) (-3.72110785e-04,0.00000000e+00) + (8.30635045e-15,0.00000000e+00) (1.25335213e-14,0.00000000e+00) (-1.05531373e-03,0.00000000e+00) (1.57357491e-14,0.00000000e+00) (2.46788849e-15,0.00000000e+00) Row 9 - (-3.12389017e-05,0.00000000e+00) (1.57189311e-04,0.00000000e+00) (-3.50956255e-03,0.00000000e+00) (-3.92123317e-14,0.00000000e+00) (1.58976740e-14,0.00000000e+00) (-5.91449889e-03,0.00000000e+00) (-3.89080508e-14,0.00000000e+00) (-1.31209501e-14,0.00000000e+00) - (-1.10417471e-04,0.00000000e+00) (-1.32748205e-14,0.00000000e+00) (-3.01174164e-14,0.00000000e+00) (4.74289832e-15,0.00000000e+00) (-1.79543413e-14,0.00000000e+00) + (-3.12402544e-05,0.00000000e+00) (1.57200720e-04,0.00000000e+00) (-3.50955253e-03,0.00000000e+00) (1.21876918e-14,0.00000000e+00) (1.88886348e-14,0.00000000e+00) (-5.91426479e-03,0.00000000e+00) (-2.31292795e-14,0.00000000e+00) (8.30713628e-15,0.00000000e+00) + (-1.10424551e-04,0.00000000e+00) (1.28404791e-15,0.00000000e+00) (2.86899195e-14,0.00000000e+00) (2.13490588e-14,0.00000000e+00) (2.18024425e-14,0.00000000e+00) Row 10 - (-4.34328975e-15,0.00000000e+00) (6.57268389e-15,0.00000000e+00) (-1.27946768e-14,0.00000000e+00) (8.48984556e-04,0.00000000e+00) (-5.17495576e-14,0.00000000e+00) (-5.68576653e-14,0.00000000e+00) (-1.05517226e-03,0.00000000e+00) (-2.87279548e-14,0.00000000e+00) - (-1.32193098e-14,0.00000000e+00) (-9.79208641e-05,0.00000000e+00) (-6.89880813e-14,0.00000000e+00) (3.47559974e-15,0.00000000e+00) (-7.15928944e-15,0.00000000e+00) + (-3.41080047e-14,0.00000000e+00) (-1.88728353e-14,0.00000000e+00) (-1.62711618e-13,0.00000000e+00) (8.48932642e-04,0.00000000e+00) (-1.22457389e-15,0.00000000e+00) (-6.55806808e-14,0.00000000e+00) (-1.05531373e-03,0.00000000e+00) (1.25348227e-14,0.00000000e+00) + (1.25775246e-15,0.00000000e+00) (-9.79258089e-05,0.00000000e+00) (2.99960024e-14,0.00000000e+00) (-1.88992134e-14,0.00000000e+00) (1.66626425e-14,0.00000000e+00) Row 11 - (-1.82224217e-14,0.00000000e+00) (1.43077210e-16,0.00000000e+00) (1.09178636e-14,0.00000000e+00) (-5.18514029e-14,0.00000000e+00) (8.48984556e-04,0.00000000e+00) (-6.84424909e-15,0.00000000e+00) (-2.87361914e-14,0.00000000e+00) (-1.05517226e-03,0.00000000e+00) - (-3.01260902e-14,0.00000000e+00) (-6.89776732e-14,0.00000000e+00) (-9.79208641e-05,0.00000000e+00) (-6.52317482e-15,0.00000000e+00) (1.60327315e-15,0.00000000e+00) + (-1.91476280e-15,0.00000000e+00) (8.43114019e-15,0.00000000e+00) (8.62004290e-14,0.00000000e+00) (-1.21243390e-15,0.00000000e+00) (8.48932642e-04,0.00000000e+00) (5.68653927e-14,0.00000000e+00) (1.25036040e-14,0.00000000e+00) (-1.05531373e-03,0.00000000e+00) + (2.86946300e-14,0.00000000e+00) (2.99960025e-14,0.00000000e+00) (-9.79258090e-05,0.00000000e+00) (3.77866689e-14,0.00000000e+00) (-2.73066435e-14,0.00000000e+00) Row 12 - (5.57531895e-15,0.00000000e+00) (2.46895150e-14,0.00000000e+00) (-3.71212307e-14,0.00000000e+00) (3.64593200e-14,0.00000000e+00) (2.86663783e-14,0.00000000e+00) (-2.77029559e-14,0.00000000e+00) (7.59778829e-15,0.00000000e+00) (1.47938958e-14,0.00000000e+00) - (4.74032589e-15,0.00000000e+00) (3.47776814e-15,0.00000000e+00) (-6.52339157e-15,0.00000000e+00) (-2.52216807e-05,0.00000000e+00) (-4.00550304e-14,0.00000000e+00) + (6.60825742e-15,0.00000000e+00) (2.38133840e-14,0.00000000e+00) (-4.37722201e-14,0.00000000e+00) (-1.10390954e-13,0.00000000e+00) (-6.32902385e-15,0.00000000e+00) (-2.84110419e-14,0.00000000e+00) (-3.76615609e-14,0.00000000e+00) (1.57379179e-14,0.00000000e+00) + (2.13536729e-14,0.00000000e+00) (-1.88906038e-14,0.00000000e+00) (3.77893332e-14,0.00000000e+00) (-2.52233548e-05,0.00000000e+00) (9.49432437e-15,0.00000000e+00) Row 13 - (-4.50945887e-14,0.00000000e+00) (-7.63117229e-15,0.00000000e+00) (-5.15780474e-14,0.00000000e+00) (1.16253716e-14,0.00000000e+00) (1.86380029e-14,0.00000000e+00) (-2.84979896e-14,0.00000000e+00) (3.04776644e-14,0.00000000e+00) (2.92549505e-15,0.00000000e+00) - (-1.79609406e-14,0.00000000e+00) (-7.15582010e-15,0.00000000e+00) (1.59286514e-15,0.00000000e+00) (-4.00527109e-14,0.00000000e+00) (-3.88951514e-05,0.00000000e+00) + (2.40041166e-15,0.00000000e+00) (1.22441637e-14,0.00000000e+00) (-1.39148468e-15,0.00000000e+00) (4.60246738e-14,0.00000000e+00) (-6.96033152e-14,0.00000000e+00) (1.20952654e-14,0.00000000e+00) (5.83616033e-14,0.00000000e+00) (2.46310424e-15,0.00000000e+00) + (2.18034760e-14,0.00000000e+00) (1.66474590e-14,0.00000000e+00) (-2.73018569e-14,0.00000000e+00) (9.49328530e-15,0.00000000e+00) (-3.88972618e-05,0.00000000e+00) diff --git a/tests/03_NAO_multik/scf_out_dmr_dmk/result.ref b/tests/03_NAO_multik/scf_out_dmr_dmk/result.ref index 48b0b321981..7d9a6f18a9e 100644 --- a/tests/03_NAO_multik/scf_out_dmr_dmk/result.ref +++ b/tests/03_NAO_multik/scf_out_dmr_dmk/result.ref @@ -1,5 +1,5 @@ -etotref -3461.88590513654 -etotperatomref -3461.8859051365 +etotref -3461.878135851741 +etotperatomref -3461.8781358517 pointgroupref D_2h spacegroupref D_2h nksibzref 2 diff --git a/tests/03_NAO_multik/scf_out_dos_spin2/result.ref b/tests/03_NAO_multik/scf_out_dos_spin2/result.ref index d97c94cbe94..8e9135b7426 100644 --- a/tests/03_NAO_multik/scf_out_dos_spin2/result.ref +++ b/tests/03_NAO_multik/scf_out_dos_spin2/result.ref @@ -1,5 +1,5 @@ -etotref -6270.25051288218 -etotperatomref -3135.1252564411 +etotref -6270.250217153571 +etotperatomref -3135.1251085768 totaldosref 20 pointgroupref O_h spacegroupref O_h diff --git a/tests/03_NAO_multik/scf_out_dos_spin4/result.ref b/tests/03_NAO_multik/scf_out_dos_spin4/result.ref index 8f9915deded..77c5dc1ecec 100644 --- a/tests/03_NAO_multik/scf_out_dos_spin4/result.ref +++ b/tests/03_NAO_multik/scf_out_dos_spin4/result.ref @@ -1,5 +1,5 @@ -etotref -1964.0663947983236994 -etotperatomref -982.0331973992 +etotref -1964.066363983582 +etotperatomref -982.0331819918 totalforceref 0.162676 totalstressref 1877.059085 totaldosref 38.000000 diff --git a/tests/03_NAO_multik/scf_out_elf/elftot.cube.ref b/tests/03_NAO_multik/scf_out_elf/elftot.cube.ref index be40cf68876..3cc20fcfeed 100644 --- a/tests/03_NAO_multik/scf_out_elf/elftot.cube.ref +++ b/tests/03_NAO_multik/scf_out_elf/elftot.cube.ref @@ -1,295 +1,295 @@ Ionic_Step 1 Cubefile created from ABACUS. Inner loop is z, followed by y and x -4 # number of spin directions -1 0.0 0.0 0.0 +4 # number of spin directions +1 0.0 0.0 0.0 12 0.630120 0.000000 0.000000 12 0.000000 0.630120 0.000000 12 0.000000 0.000000 0.630120 6 4.000000 0.000000 0.000000 0.000000 - 4.738e-02 1.642e-01 9.978e-01 9.337e-02 1.785e-02 2.201e-03 - 9.251e-04 2.201e-03 1.785e-02 9.337e-02 9.978e-01 1.642e-01 - 1.642e-01 3.975e-01 7.752e-01 7.470e-02 1.024e-01 3.868e-02 - 2.275e-05 3.868e-02 1.024e-01 7.470e-02 7.752e-01 3.975e-01 - 9.978e-01 7.752e-01 9.523e-01 8.425e-03 5.479e-03 1.387e-04 - 6.158e-04 1.387e-04 5.479e-03 8.425e-03 9.523e-01 7.752e-01 - 9.337e-02 7.470e-02 8.425e-03 9.112e-02 4.606e-03 5.048e-06 - 4.988e-04 5.048e-06 4.606e-03 9.112e-02 8.425e-03 7.470e-02 - 1.785e-02 1.024e-01 5.479e-03 4.606e-03 4.507e-07 2.908e-03 - 2.180e-04 2.908e-03 4.507e-07 4.606e-03 5.479e-03 1.024e-01 - 2.201e-03 3.868e-02 1.387e-04 5.048e-06 2.908e-03 1.889e-04 - 0.000e+00 1.889e-04 2.908e-03 5.048e-06 1.387e-04 3.868e-02 - 9.251e-04 2.275e-05 6.158e-04 4.988e-04 2.180e-04 0.000e+00 - 0.000e+00 0.000e+00 2.180e-04 4.988e-04 6.158e-04 2.275e-05 - 2.201e-03 3.868e-02 1.387e-04 5.048e-06 2.908e-03 1.889e-04 - 0.000e+00 1.889e-04 2.908e-03 5.048e-06 1.387e-04 3.868e-02 - 1.785e-02 1.024e-01 5.479e-03 4.606e-03 4.507e-07 2.908e-03 - 2.180e-04 2.908e-03 4.507e-07 4.606e-03 5.479e-03 1.024e-01 - 9.337e-02 7.470e-02 8.425e-03 9.112e-02 4.606e-03 5.048e-06 - 4.988e-04 5.048e-06 4.606e-03 9.112e-02 8.425e-03 7.470e-02 - 9.978e-01 7.752e-01 9.523e-01 8.425e-03 5.479e-03 1.387e-04 - 6.158e-04 1.387e-04 5.479e-03 8.425e-03 9.523e-01 7.752e-01 - 1.642e-01 3.975e-01 7.752e-01 7.470e-02 1.024e-01 3.868e-02 - 2.275e-05 3.868e-02 1.024e-01 7.470e-02 7.752e-01 3.975e-01 - 1.642e-01 3.975e-01 7.752e-01 7.470e-02 1.024e-01 3.868e-02 - 2.275e-05 3.868e-02 1.024e-01 7.470e-02 7.752e-01 3.975e-01 - 3.975e-01 8.071e-01 5.267e-01 6.833e-02 9.904e-03 1.669e-05 - 0.000e+00 1.669e-05 9.904e-03 6.833e-02 5.267e-01 8.071e-01 - 7.752e-01 5.267e-01 5.009e-01 2.209e-02 2.826e-03 4.154e-07 - 5.123e-04 4.154e-07 2.826e-03 2.209e-02 5.009e-01 5.267e-01 - 7.470e-02 6.833e-02 2.209e-02 1.482e-02 1.760e-03 0.000e+00 - 3.494e-04 0.000e+00 1.760e-03 1.482e-02 2.209e-02 6.833e-02 - 1.024e-01 9.904e-03 2.826e-03 1.760e-03 6.812e-03 4.164e-06 - 0.000e+00 4.164e-06 6.812e-03 1.760e-03 2.826e-03 9.904e-03 - 3.868e-02 1.669e-05 4.154e-07 0.000e+00 4.164e-06 2.281e-04 - 1.663e-04 2.281e-04 4.164e-06 0.000e+00 4.154e-07 1.669e-05 - 2.275e-05 0.000e+00 5.123e-04 3.494e-04 0.000e+00 1.663e-04 - 0.000e+00 1.663e-04 0.000e+00 3.494e-04 5.123e-04 0.000e+00 - 3.868e-02 1.669e-05 4.154e-07 0.000e+00 4.164e-06 2.281e-04 - 1.663e-04 2.281e-04 4.164e-06 0.000e+00 4.154e-07 1.669e-05 - 1.024e-01 9.904e-03 2.826e-03 1.760e-03 6.812e-03 4.164e-06 - 0.000e+00 4.164e-06 6.812e-03 1.760e-03 2.826e-03 9.904e-03 - 7.470e-02 6.833e-02 2.209e-02 1.482e-02 1.760e-03 0.000e+00 - 3.494e-04 0.000e+00 1.760e-03 1.482e-02 2.209e-02 6.833e-02 - 7.752e-01 5.267e-01 5.009e-01 2.209e-02 2.826e-03 4.154e-07 - 5.123e-04 4.154e-07 2.826e-03 2.209e-02 5.009e-01 5.267e-01 - 3.975e-01 8.071e-01 5.267e-01 6.833e-02 9.904e-03 1.669e-05 - 0.000e+00 1.669e-05 9.904e-03 6.833e-02 5.267e-01 8.071e-01 - 9.978e-01 7.752e-01 9.523e-01 8.425e-03 5.479e-03 1.387e-04 - 6.158e-04 1.387e-04 5.479e-03 8.425e-03 9.523e-01 7.752e-01 - 7.752e-01 5.267e-01 5.009e-01 2.209e-02 2.826e-03 4.154e-07 - 5.123e-04 4.154e-07 2.826e-03 2.209e-02 5.009e-01 5.267e-01 - 9.523e-01 5.009e-01 4.833e-03 7.480e-01 1.610e-03 0.000e+00 - 6.545e-04 0.000e+00 1.610e-03 7.480e-01 4.833e-03 5.009e-01 - 8.425e-03 2.209e-02 7.480e-01 3.890e-03 3.804e-04 0.000e+00 - 3.281e-04 0.000e+00 3.804e-04 3.890e-03 7.480e-01 2.209e-02 - 5.479e-03 2.826e-03 1.610e-03 3.804e-04 5.108e-04 4.546e-04 - 0.000e+00 4.546e-04 5.108e-04 3.804e-04 1.610e-03 2.826e-03 - 1.387e-04 4.154e-07 0.000e+00 0.000e+00 4.546e-04 1.424e-04 - 0.000e+00 1.424e-04 4.546e-04 0.000e+00 0.000e+00 4.154e-07 - 6.158e-04 5.123e-04 6.545e-04 3.281e-04 0.000e+00 0.000e+00 - 3.153e-05 0.000e+00 0.000e+00 3.281e-04 6.545e-04 5.123e-04 - 1.387e-04 4.154e-07 0.000e+00 0.000e+00 4.546e-04 1.424e-04 - 0.000e+00 1.424e-04 4.546e-04 0.000e+00 0.000e+00 4.154e-07 - 5.479e-03 2.826e-03 1.610e-03 3.804e-04 5.108e-04 4.546e-04 - 0.000e+00 4.546e-04 5.108e-04 3.804e-04 1.610e-03 2.826e-03 - 8.425e-03 2.209e-02 7.480e-01 3.890e-03 3.804e-04 0.000e+00 - 3.281e-04 0.000e+00 3.804e-04 3.890e-03 7.480e-01 2.209e-02 - 9.523e-01 5.009e-01 4.833e-03 7.480e-01 1.610e-03 0.000e+00 - 6.545e-04 0.000e+00 1.610e-03 7.480e-01 4.833e-03 5.009e-01 - 7.752e-01 5.267e-01 5.009e-01 2.209e-02 2.826e-03 4.154e-07 - 5.123e-04 4.154e-07 2.826e-03 2.209e-02 5.009e-01 5.267e-01 - 9.337e-02 7.470e-02 8.425e-03 9.112e-02 4.606e-03 5.048e-06 - 4.988e-04 5.048e-06 4.606e-03 9.112e-02 8.425e-03 7.470e-02 - 7.470e-02 6.833e-02 2.209e-02 1.482e-02 1.760e-03 0.000e+00 - 3.494e-04 0.000e+00 1.760e-03 1.482e-02 2.209e-02 6.833e-02 - 8.425e-03 2.209e-02 7.480e-01 3.890e-03 3.804e-04 0.000e+00 - 3.281e-04 0.000e+00 3.804e-04 3.890e-03 7.480e-01 2.209e-02 - 9.112e-02 1.482e-02 3.890e-03 7.942e-04 0.000e+00 4.409e-03 - 2.811e-04 4.409e-03 0.000e+00 7.942e-04 3.890e-03 1.482e-02 - 4.606e-03 1.760e-03 3.804e-04 0.000e+00 2.935e-04 1.604e-04 - 0.000e+00 1.604e-04 2.935e-04 0.000e+00 3.804e-04 1.760e-03 - 5.048e-06 0.000e+00 0.000e+00 4.409e-03 1.604e-04 9.911e-05 - 0.000e+00 9.911e-05 1.604e-04 4.409e-03 0.000e+00 0.000e+00 - 4.988e-04 3.494e-04 3.281e-04 2.811e-04 0.000e+00 0.000e+00 - 3.408e-07 0.000e+00 0.000e+00 2.811e-04 3.281e-04 3.494e-04 - 5.048e-06 0.000e+00 0.000e+00 4.409e-03 1.604e-04 9.911e-05 - 0.000e+00 9.911e-05 1.604e-04 4.409e-03 0.000e+00 0.000e+00 - 4.606e-03 1.760e-03 3.804e-04 0.000e+00 2.935e-04 1.604e-04 - 0.000e+00 1.604e-04 2.935e-04 0.000e+00 3.804e-04 1.760e-03 - 9.112e-02 1.482e-02 3.890e-03 7.942e-04 0.000e+00 4.409e-03 - 2.811e-04 4.409e-03 0.000e+00 7.942e-04 3.890e-03 1.482e-02 - 8.425e-03 2.209e-02 7.480e-01 3.890e-03 3.804e-04 0.000e+00 - 3.281e-04 0.000e+00 3.804e-04 3.890e-03 7.480e-01 2.209e-02 - 7.470e-02 6.833e-02 2.209e-02 1.482e-02 1.760e-03 0.000e+00 - 3.494e-04 0.000e+00 1.760e-03 1.482e-02 2.209e-02 6.833e-02 - 1.785e-02 1.024e-01 5.479e-03 4.606e-03 4.507e-07 2.908e-03 - 2.180e-04 2.908e-03 4.507e-07 4.606e-03 5.479e-03 1.024e-01 - 1.024e-01 9.904e-03 2.826e-03 1.760e-03 6.812e-03 4.164e-06 - 0.000e+00 4.164e-06 6.812e-03 1.760e-03 2.826e-03 9.904e-03 - 5.479e-03 2.826e-03 1.610e-03 3.804e-04 5.108e-04 4.546e-04 - 0.000e+00 4.546e-04 5.108e-04 3.804e-04 1.610e-03 2.826e-03 - 4.606e-03 1.760e-03 3.804e-04 0.000e+00 2.935e-04 1.604e-04 - 0.000e+00 1.604e-04 2.935e-04 0.000e+00 3.804e-04 1.760e-03 - 4.507e-07 6.812e-03 5.108e-04 2.935e-04 1.457e-04 0.000e+00 - 0.000e+00 0.000e+00 1.457e-04 2.935e-04 5.108e-04 6.812e-03 - 2.908e-03 4.164e-06 4.546e-04 1.604e-04 0.000e+00 0.000e+00 - 4.759e-05 0.000e+00 0.000e+00 1.604e-04 4.546e-04 4.164e-06 - 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2.184e-04 0.000e+00 0.000e+00 0.000e+00 0.000e+00 4.765e-05 + 2.576e-04 4.765e-05 0.000e+00 0.000e+00 0.000e+00 0.000e+00 + 2.905e-03 4.169e-06 4.555e-04 1.606e-04 0.000e+00 0.000e+00 + 4.765e-05 0.000e+00 0.000e+00 1.606e-04 4.555e-04 4.169e-06 + 4.515e-07 6.821e-03 5.117e-04 2.939e-04 1.459e-04 0.000e+00 + 0.000e+00 0.000e+00 1.459e-04 2.939e-04 5.117e-04 6.821e-03 + 4.604e-03 1.761e-03 3.815e-04 0.000e+00 2.939e-04 1.606e-04 + 0.000e+00 1.606e-04 2.939e-04 0.000e+00 3.815e-04 1.761e-03 + 5.485e-03 2.829e-03 1.611e-03 3.815e-04 5.117e-04 4.555e-04 + 0.000e+00 4.555e-04 5.117e-04 3.815e-04 1.611e-03 2.829e-03 + 1.026e-01 9.915e-03 2.829e-03 1.761e-03 6.821e-03 4.169e-06 + 0.000e+00 4.169e-06 6.821e-03 1.761e-03 2.829e-03 9.915e-03 + 9.346e-02 7.476e-02 8.433e-03 9.108e-02 4.604e-03 5.055e-06 + 4.995e-04 5.055e-06 4.604e-03 9.108e-02 8.433e-03 7.476e-02 + 7.476e-02 6.838e-02 2.211e-02 1.485e-02 1.761e-03 0.000e+00 + 3.499e-04 0.000e+00 1.761e-03 1.485e-02 2.211e-02 6.838e-02 + 8.433e-03 2.211e-02 7.463e-01 3.896e-03 3.815e-04 0.000e+00 + 3.286e-04 0.000e+00 3.815e-04 3.896e-03 7.463e-01 2.211e-02 + 9.108e-02 1.485e-02 3.896e-03 7.962e-04 0.000e+00 4.407e-03 + 2.815e-04 4.407e-03 0.000e+00 7.962e-04 3.896e-03 1.485e-02 + 4.604e-03 1.761e-03 3.815e-04 0.000e+00 2.939e-04 1.606e-04 + 0.000e+00 1.606e-04 2.939e-04 0.000e+00 3.815e-04 1.761e-03 + 5.055e-06 0.000e+00 0.000e+00 4.407e-03 1.606e-04 9.923e-05 + 0.000e+00 9.923e-05 1.606e-04 4.407e-03 0.000e+00 0.000e+00 + 4.995e-04 3.499e-04 3.286e-04 2.815e-04 0.000e+00 0.000e+00 + 3.390e-07 0.000e+00 0.000e+00 2.815e-04 3.286e-04 3.499e-04 + 5.055e-06 0.000e+00 0.000e+00 4.407e-03 1.606e-04 9.923e-05 + 0.000e+00 9.923e-05 1.606e-04 4.407e-03 0.000e+00 0.000e+00 + 4.604e-03 1.761e-03 3.815e-04 0.000e+00 2.939e-04 1.606e-04 + 0.000e+00 1.606e-04 2.939e-04 0.000e+00 3.815e-04 1.761e-03 + 9.108e-02 1.485e-02 3.896e-03 7.962e-04 0.000e+00 4.407e-03 + 2.815e-04 4.407e-03 0.000e+00 7.962e-04 3.896e-03 1.485e-02 + 8.433e-03 2.211e-02 7.463e-01 3.896e-03 3.815e-04 0.000e+00 + 3.286e-04 0.000e+00 3.815e-04 3.896e-03 7.463e-01 2.211e-02 + 7.476e-02 6.838e-02 2.211e-02 1.485e-02 1.761e-03 0.000e+00 + 3.499e-04 0.000e+00 1.761e-03 1.485e-02 2.211e-02 6.838e-02 + 9.977e-01 7.755e-01 9.522e-01 8.433e-03 5.485e-03 1.389e-04 + 6.165e-04 1.389e-04 5.485e-03 8.433e-03 9.522e-01 7.755e-01 + 7.755e-01 5.270e-01 5.015e-01 2.211e-02 2.829e-03 4.160e-07 + 5.130e-04 4.160e-07 2.829e-03 2.211e-02 5.015e-01 5.270e-01 + 9.522e-01 5.015e-01 4.839e-03 7.463e-01 1.611e-03 0.000e+00 + 6.556e-04 0.000e+00 1.611e-03 7.463e-01 4.839e-03 5.015e-01 + 8.433e-03 2.211e-02 7.463e-01 3.896e-03 3.815e-04 0.000e+00 + 3.286e-04 0.000e+00 3.815e-04 3.896e-03 7.463e-01 2.211e-02 + 5.485e-03 2.829e-03 1.611e-03 3.815e-04 5.117e-04 4.555e-04 + 0.000e+00 4.555e-04 5.117e-04 3.815e-04 1.611e-03 2.829e-03 + 1.389e-04 4.160e-07 0.000e+00 0.000e+00 4.555e-04 1.426e-04 + 0.000e+00 1.426e-04 4.555e-04 0.000e+00 0.000e+00 4.160e-07 + 6.165e-04 5.130e-04 6.556e-04 3.286e-04 0.000e+00 0.000e+00 + 3.142e-05 0.000e+00 0.000e+00 3.286e-04 6.556e-04 5.130e-04 + 1.389e-04 4.160e-07 0.000e+00 0.000e+00 4.555e-04 1.426e-04 + 0.000e+00 1.426e-04 4.555e-04 0.000e+00 0.000e+00 4.160e-07 + 5.485e-03 2.829e-03 1.611e-03 3.815e-04 5.117e-04 4.555e-04 + 0.000e+00 4.555e-04 5.117e-04 3.815e-04 1.611e-03 2.829e-03 + 8.433e-03 2.211e-02 7.463e-01 3.896e-03 3.815e-04 0.000e+00 + 3.286e-04 0.000e+00 3.815e-04 3.896e-03 7.463e-01 2.211e-02 + 9.522e-01 5.015e-01 4.839e-03 7.463e-01 1.611e-03 0.000e+00 + 6.556e-04 0.000e+00 1.611e-03 7.463e-01 4.839e-03 5.015e-01 + 7.755e-01 5.270e-01 5.015e-01 2.211e-02 2.829e-03 4.160e-07 + 5.130e-04 4.160e-07 2.829e-03 2.211e-02 5.015e-01 5.270e-01 + 1.643e-01 3.976e-01 7.755e-01 7.476e-02 1.026e-01 3.874e-02 + 2.279e-05 3.874e-02 1.026e-01 7.476e-02 7.755e-01 3.976e-01 + 3.976e-01 8.070e-01 5.270e-01 6.838e-02 9.915e-03 1.672e-05 + 0.000e+00 1.672e-05 9.915e-03 6.838e-02 5.270e-01 8.070e-01 + 7.755e-01 5.270e-01 5.015e-01 2.211e-02 2.829e-03 4.160e-07 + 5.130e-04 4.160e-07 2.829e-03 2.211e-02 5.015e-01 5.270e-01 + 7.476e-02 6.838e-02 2.211e-02 1.485e-02 1.761e-03 0.000e+00 + 3.499e-04 0.000e+00 1.761e-03 1.485e-02 2.211e-02 6.838e-02 + 1.026e-01 9.915e-03 2.829e-03 1.761e-03 6.821e-03 4.169e-06 + 0.000e+00 4.169e-06 6.821e-03 1.761e-03 2.829e-03 9.915e-03 + 3.874e-02 1.672e-05 4.160e-07 0.000e+00 4.169e-06 2.284e-04 + 1.665e-04 2.284e-04 4.169e-06 0.000e+00 4.160e-07 1.672e-05 + 2.279e-05 0.000e+00 5.130e-04 3.499e-04 0.000e+00 1.665e-04 + 0.000e+00 1.665e-04 0.000e+00 3.499e-04 5.130e-04 0.000e+00 + 3.874e-02 1.672e-05 4.160e-07 0.000e+00 4.169e-06 2.284e-04 + 1.665e-04 2.284e-04 4.169e-06 0.000e+00 4.160e-07 1.672e-05 + 1.026e-01 9.915e-03 2.829e-03 1.761e-03 6.821e-03 4.169e-06 + 0.000e+00 4.169e-06 6.821e-03 1.761e-03 2.829e-03 9.915e-03 + 7.476e-02 6.838e-02 2.211e-02 1.485e-02 1.761e-03 0.000e+00 + 3.499e-04 0.000e+00 1.761e-03 1.485e-02 2.211e-02 6.838e-02 + 7.755e-01 5.270e-01 5.015e-01 2.211e-02 2.829e-03 4.160e-07 + 5.130e-04 4.160e-07 2.829e-03 2.211e-02 5.015e-01 5.270e-01 + 3.976e-01 8.070e-01 5.270e-01 6.838e-02 9.915e-03 1.672e-05 + 0.000e+00 1.672e-05 9.915e-03 6.838e-02 5.270e-01 8.070e-01 diff --git a/tests/03_NAO_multik/scf_out_elf/result.ref b/tests/03_NAO_multik/scf_out_elf/result.ref index 345cabb0aa2..3f425019ae8 100644 --- a/tests/03_NAO_multik/scf_out_elf/result.ref +++ b/tests/03_NAO_multik/scf_out_elf/result.ref @@ -1,5 +1,5 @@ -etotref -146.1249994660216 -etotperatomref -146.1249994660 +etotref -146.1249932289959 +etotperatomref -146.124993229 ComparePot1_pass 0 pointgroupref O_h spacegroupref O_h diff --git a/tests/03_NAO_multik/scf_out_hsk/result.ref b/tests/03_NAO_multik/scf_out_hsk/result.ref index e92647c437f..0cf1b93eee2 100644 --- a/tests/03_NAO_multik/scf_out_hsk/result.ref +++ b/tests/03_NAO_multik/scf_out_hsk/result.ref @@ -1,5 +1,5 @@ -etotref -194.1602102900063 -etotperatomref -97.0801051450 +etotref -194.1602058190979 +etotperatomref -97.0801029095 CompareH_pass 0 CompareS_pass 0 totaltimeref 0.33 diff --git a/tests/03_NAO_multik/scf_out_hsk_binary/result.ref b/tests/03_NAO_multik/scf_out_hsk_binary/result.ref index e92647c437f..0cf1b93eee2 100644 --- a/tests/03_NAO_multik/scf_out_hsk_binary/result.ref +++ b/tests/03_NAO_multik/scf_out_hsk_binary/result.ref @@ -1,5 +1,5 @@ -etotref -194.1602102900063 -etotperatomref -97.0801051450 +etotref -194.1602058190979 +etotperatomref -97.0801029095 CompareH_pass 0 CompareS_pass 0 totaltimeref 0.33 diff --git a/tests/03_NAO_multik/scf_out_hsr/hrs1_nao.csr.ref b/tests/03_NAO_multik/scf_out_hsr/hrs1_nao.csr.ref index ff316f89108..4809adea614 100644 --- a/tests/03_NAO_multik/scf_out_hsr/hrs1_nao.csr.ref +++ b/tests/03_NAO_multik/scf_out_hsr/hrs1_nao.csr.ref @@ -27,14 +27,14 @@ -1 0 0 48 # CSR values - -1.12133e-04 7.19286e-04 -3.80395e-06 -7.19286e-04 -3.38124e-02 6.83226e-03 - 6.83226e-03 -6.83226e-03 -7.19286e-04 2.14964e-03 -2.43803e-05 -2.59890e-03 - -6.83226e-03 -2.01080e-03 -1.97955e-02 1.97955e-02 -3.80395e-06 2.43803e-05 - -4.47243e-04 -2.43803e-05 -6.83226e-03 -1.97955e-02 -2.01080e-03 1.97955e-02 - 7.19286e-04 -2.59890e-03 2.43803e-05 2.14964e-03 6.83226e-03 1.97955e-02 - 1.97955e-02 -2.01080e-03 -1.12133e-04 7.19286e-04 3.80395e-06 -7.19286e-04 - -7.19286e-04 2.14964e-03 2.43803e-05 -2.59890e-03 3.80395e-06 -2.43803e-05 - -4.47243e-04 2.43803e-05 7.19286e-04 -2.59890e-03 -2.43803e-05 2.14964e-03 + -1.12133e-04 7.19286e-04 -3.80399e-06 -7.19286e-04 -3.38125e-02 6.83229e-03 + 6.83229e-03 -6.83229e-03 -7.19286e-04 2.14964e-03 -2.43807e-05 -2.59890e-03 + -6.83229e-03 -2.01084e-03 -1.97956e-02 1.97956e-02 -3.80399e-06 2.43807e-05 + -4.47243e-04 -2.43807e-05 -6.83229e-03 -1.97956e-02 -2.01084e-03 1.97956e-02 + 7.19286e-04 -2.59890e-03 2.43807e-05 2.14964e-03 6.83229e-03 1.97956e-02 + 1.97956e-02 -2.01084e-03 -1.12133e-04 7.19286e-04 3.80399e-06 -7.19286e-04 + -7.19286e-04 2.14964e-03 2.43807e-05 -2.59890e-03 3.80399e-06 -2.43807e-05 + -4.47243e-04 2.43807e-05 7.19286e-04 -2.59890e-03 -2.43807e-05 2.14964e-03 # CSR column indices 0 1 2 3 4 5 6 7 0 1 2 3 4 5 6 7 0 1 2 3 4 5 6 7 0 1 2 3 4 5 6 7 @@ -44,12 +44,12 @@ -1 0 1 32 # CSR values - -1.12133e-04 7.19286e-04 7.19286e-04 3.80395e-06 -7.19286e-04 2.14964e-03 - 2.59890e-03 2.43803e-05 -7.19286e-04 2.59890e-03 2.14964e-03 2.43803e-05 - 3.80395e-06 -2.43803e-05 -2.43803e-05 -4.47243e-04 -1.12133e-04 7.19286e-04 - 7.19286e-04 -3.80395e-06 -7.19286e-04 2.14964e-03 2.59890e-03 -2.43803e-05 - -7.19286e-04 2.59890e-03 2.14964e-03 -2.43803e-05 -3.80395e-06 2.43803e-05 - 2.43803e-05 -4.47243e-04 + -1.12133e-04 7.19286e-04 7.19286e-04 3.80399e-06 -7.19286e-04 2.14964e-03 + 2.59890e-03 2.43807e-05 -7.19286e-04 2.59890e-03 2.14964e-03 2.43807e-05 + 3.80399e-06 -2.43807e-05 -2.43807e-05 -4.47243e-04 -1.12133e-04 7.19286e-04 + 7.19286e-04 -3.80399e-06 -7.19286e-04 2.14964e-03 2.59890e-03 -2.43807e-05 + -7.19286e-04 2.59890e-03 2.14964e-03 -2.43807e-05 -3.80399e-06 2.43807e-05 + 2.43807e-05 -4.47243e-04 # CSR column indices 0 1 2 3 0 1 2 3 0 1 2 3 0 1 2 3 4 5 6 7 4 5 6 7 4 5 6 7 4 5 6 7 @@ -58,11 +58,11 @@ -1 1 0 32 # CSR values - -1.12133e-04 -3.80395e-06 7.19286e-04 -7.19286e-04 -3.80395e-06 -4.47243e-04 - 2.43803e-05 -2.43803e-05 -7.19286e-04 -2.43803e-05 2.14964e-03 -2.59890e-03 - 7.19286e-04 2.43803e-05 -2.59890e-03 2.14964e-03 -1.12133e-04 3.80395e-06 - 7.19286e-04 -7.19286e-04 3.80395e-06 -4.47243e-04 -2.43803e-05 2.43803e-05 - -7.19286e-04 2.43803e-05 2.14964e-03 -2.59890e-03 7.19286e-04 -2.43803e-05 + -1.12133e-04 -3.80399e-06 7.19286e-04 -7.19286e-04 -3.80399e-06 -4.47243e-04 + 2.43807e-05 -2.43807e-05 -7.19286e-04 -2.43807e-05 2.14964e-03 -2.59890e-03 + 7.19286e-04 2.43807e-05 -2.59890e-03 2.14964e-03 -1.12133e-04 3.80399e-06 + 7.19286e-04 -7.19286e-04 3.80399e-06 -4.47243e-04 -2.43807e-05 2.43807e-05 + -7.19286e-04 2.43807e-05 2.14964e-03 -2.59890e-03 7.19286e-04 -2.43807e-05 -2.59890e-03 2.14964e-03 # CSR column indices 0 1 2 3 0 1 2 3 0 1 2 3 0 1 2 3 @@ -72,14 +72,14 @@ 0 -1 0 48 # CSR values - -1.12133e-04 7.19286e-04 -7.19286e-04 -3.80395e-06 -3.38124e-02 6.83226e-03 - -6.83226e-03 6.83226e-03 -7.19286e-04 2.14964e-03 -2.59890e-03 -2.43803e-05 - -6.83226e-03 -2.01080e-03 1.97955e-02 -1.97955e-02 7.19286e-04 -2.59890e-03 - 2.14964e-03 2.43803e-05 6.83226e-03 1.97955e-02 -2.01080e-03 1.97955e-02 - -3.80395e-06 2.43803e-05 -2.43803e-05 -4.47243e-04 -6.83226e-03 -1.97955e-02 - 1.97955e-02 -2.01080e-03 -1.12133e-04 7.19286e-04 -7.19286e-04 3.80395e-06 - -7.19286e-04 2.14964e-03 -2.59890e-03 2.43803e-05 7.19286e-04 -2.59890e-03 - 2.14964e-03 -2.43803e-05 3.80395e-06 -2.43803e-05 2.43803e-05 -4.47243e-04 + -1.12133e-04 7.19286e-04 -7.19286e-04 -3.80399e-06 -3.38125e-02 6.83229e-03 + -6.83229e-03 6.83229e-03 -7.19286e-04 2.14964e-03 -2.59890e-03 -2.43807e-05 + -6.83229e-03 -2.01084e-03 1.97956e-02 -1.97956e-02 7.19286e-04 -2.59890e-03 + 2.14964e-03 2.43807e-05 6.83229e-03 1.97956e-02 -2.01084e-03 1.97956e-02 + -3.80399e-06 2.43807e-05 -2.43807e-05 -4.47243e-04 -6.83229e-03 -1.97956e-02 + 1.97956e-02 -2.01084e-03 -1.12133e-04 7.19286e-04 -7.19286e-04 3.80399e-06 + -7.19286e-04 2.14964e-03 -2.59890e-03 2.43807e-05 7.19286e-04 -2.59890e-03 + 2.14964e-03 -2.43807e-05 3.80399e-06 -2.43807e-05 2.43807e-05 -4.47243e-04 # CSR column indices 0 1 2 3 4 5 6 7 0 1 2 3 4 5 6 7 0 1 2 3 4 5 6 7 0 1 2 3 4 5 6 7 @@ -89,12 +89,12 @@ 0 -1 1 32 # CSR values - -1.12133e-04 7.19286e-04 3.80395e-06 7.19286e-04 -7.19286e-04 2.14964e-03 - 2.43803e-05 2.59890e-03 3.80395e-06 -2.43803e-05 -4.47243e-04 -2.43803e-05 - -7.19286e-04 2.59890e-03 2.43803e-05 2.14964e-03 -1.12133e-04 7.19286e-04 - -3.80395e-06 7.19286e-04 -7.19286e-04 2.14964e-03 -2.43803e-05 2.59890e-03 - -3.80395e-06 2.43803e-05 -4.47243e-04 2.43803e-05 -7.19286e-04 2.59890e-03 - -2.43803e-05 2.14964e-03 + -1.12133e-04 7.19286e-04 3.80399e-06 7.19286e-04 -7.19286e-04 2.14964e-03 + 2.43807e-05 2.59890e-03 3.80399e-06 -2.43807e-05 -4.47243e-04 -2.43807e-05 + -7.19286e-04 2.59890e-03 2.43807e-05 2.14964e-03 -1.12133e-04 7.19286e-04 + -3.80399e-06 7.19286e-04 -7.19286e-04 2.14964e-03 -2.43807e-05 2.59890e-03 + -3.80399e-06 2.43807e-05 -4.47243e-04 2.43807e-05 -7.19286e-04 2.59890e-03 + -2.43807e-05 2.14964e-03 # CSR column indices 0 1 2 3 0 1 2 3 0 1 2 3 0 1 2 3 4 5 6 7 4 5 6 7 4 5 6 7 4 5 6 7 @@ -103,14 +103,14 @@ 0 0 -1 48 # CSR values - -1.12133e-04 3.80395e-06 -7.19286e-04 -7.19286e-04 -3.38124e-02 -6.83226e-03 - -6.83226e-03 -6.83226e-03 3.80395e-06 -4.47243e-04 2.43803e-05 2.43803e-05 - 6.83226e-03 -2.01080e-03 -1.97955e-02 -1.97955e-02 7.19286e-04 -2.43803e-05 - 2.14964e-03 2.59890e-03 6.83226e-03 -1.97955e-02 -2.01080e-03 -1.97955e-02 - 7.19286e-04 -2.43803e-05 2.59890e-03 2.14964e-03 6.83226e-03 -1.97955e-02 - -1.97955e-02 -2.01080e-03 -1.12133e-04 -3.80395e-06 -7.19286e-04 -7.19286e-04 - -3.80395e-06 -4.47243e-04 -2.43803e-05 -2.43803e-05 7.19286e-04 2.43803e-05 - 2.14964e-03 2.59890e-03 7.19286e-04 2.43803e-05 2.59890e-03 2.14964e-03 + -1.12133e-04 3.80399e-06 -7.19286e-04 -7.19286e-04 -3.38125e-02 -6.83229e-03 + -6.83229e-03 -6.83229e-03 3.80399e-06 -4.47243e-04 2.43807e-05 2.43807e-05 + 6.83229e-03 -2.01084e-03 -1.97956e-02 -1.97956e-02 7.19286e-04 -2.43807e-05 + 2.14964e-03 2.59890e-03 6.83229e-03 -1.97956e-02 -2.01084e-03 -1.97956e-02 + 7.19286e-04 -2.43807e-05 2.59890e-03 2.14964e-03 6.83229e-03 -1.97956e-02 + -1.97956e-02 -2.01084e-03 -1.12133e-04 -3.80399e-06 -7.19286e-04 -7.19286e-04 + -3.80399e-06 -4.47243e-04 -2.43807e-05 -2.43807e-05 7.19286e-04 2.43807e-05 + 2.14964e-03 2.59890e-03 7.19286e-04 2.43807e-05 2.59890e-03 2.14964e-03 # CSR column indices 0 1 2 3 4 5 6 7 0 1 2 3 4 5 6 7 0 1 2 3 4 5 6 7 0 1 2 3 4 5 6 7 @@ -120,13 +120,13 @@ 0 0 0 40 # CSR values - -5.09125e-01 -3.38124e-02 -6.83226e-03 6.83226e-03 6.83226e-03 8.36812e-01 - 6.83226e-03 -2.01080e-03 1.97955e-02 1.97955e-02 8.36812e-01 -6.83226e-03 - 1.97955e-02 -2.01080e-03 -1.97955e-02 8.36812e-01 -6.83226e-03 1.97955e-02 - -1.97955e-02 -2.01080e-03 -3.38124e-02 6.83226e-03 -6.83226e-03 -6.83226e-03 - -5.09125e-01 -6.83226e-03 -2.01080e-03 1.97955e-02 1.97955e-02 8.36812e-01 - 6.83226e-03 1.97955e-02 -2.01080e-03 -1.97955e-02 8.36812e-01 6.83226e-03 - 1.97955e-02 -1.97955e-02 -2.01080e-03 8.36812e-01 + -5.09125e-01 -3.38125e-02 -6.83229e-03 6.83229e-03 6.83229e-03 8.36812e-01 + 6.83229e-03 -2.01084e-03 1.97956e-02 1.97956e-02 8.36812e-01 -6.83229e-03 + 1.97956e-02 -2.01084e-03 -1.97956e-02 8.36812e-01 -6.83229e-03 1.97956e-02 + -1.97956e-02 -2.01084e-03 -3.38125e-02 6.83229e-03 -6.83229e-03 -6.83229e-03 + -5.09125e-01 -6.83229e-03 -2.01084e-03 1.97956e-02 1.97956e-02 8.36812e-01 + 6.83229e-03 1.97956e-02 -2.01084e-03 -1.97956e-02 8.36812e-01 6.83229e-03 + 1.97956e-02 -1.97956e-02 -2.01084e-03 8.36812e-01 # CSR column indices 0 4 5 6 7 1 4 5 6 7 2 4 5 6 7 3 4 5 6 7 0 1 2 3 4 0 1 2 3 5 0 1 @@ -136,14 +136,14 @@ 0 0 1 48 # CSR values - -1.12133e-04 3.80395e-06 7.19286e-04 7.19286e-04 3.80395e-06 -4.47243e-04 - -2.43803e-05 -2.43803e-05 -7.19286e-04 2.43803e-05 2.14964e-03 2.59890e-03 - -7.19286e-04 2.43803e-05 2.59890e-03 2.14964e-03 -3.38124e-02 6.83226e-03 - 6.83226e-03 6.83226e-03 -1.12133e-04 -3.80395e-06 7.19286e-04 7.19286e-04 - -6.83226e-03 -2.01080e-03 -1.97955e-02 -1.97955e-02 -3.80395e-06 -4.47243e-04 - 2.43803e-05 2.43803e-05 -6.83226e-03 -1.97955e-02 -2.01080e-03 -1.97955e-02 - -7.19286e-04 -2.43803e-05 2.14964e-03 2.59890e-03 -6.83226e-03 -1.97955e-02 - -1.97955e-02 -2.01080e-03 -7.19286e-04 -2.43803e-05 2.59890e-03 2.14964e-03 + -1.12133e-04 3.80399e-06 7.19286e-04 7.19286e-04 3.80399e-06 -4.47243e-04 + -2.43807e-05 -2.43807e-05 -7.19286e-04 2.43807e-05 2.14964e-03 2.59890e-03 + -7.19286e-04 2.43807e-05 2.59890e-03 2.14964e-03 -3.38125e-02 6.83229e-03 + 6.83229e-03 6.83229e-03 -1.12133e-04 -3.80399e-06 7.19286e-04 7.19286e-04 + -6.83229e-03 -2.01084e-03 -1.97956e-02 -1.97956e-02 -3.80399e-06 -4.47243e-04 + 2.43807e-05 2.43807e-05 -6.83229e-03 -1.97956e-02 -2.01084e-03 -1.97956e-02 + -7.19286e-04 -2.43807e-05 2.14964e-03 2.59890e-03 -6.83229e-03 -1.97956e-02 + -1.97956e-02 -2.01084e-03 -7.19286e-04 -2.43807e-05 2.59890e-03 2.14964e-03 # CSR column indices 0 1 2 3 0 1 2 3 0 1 2 3 0 1 2 3 0 1 2 3 4 5 6 7 0 1 2 3 4 5 6 7 @@ -153,12 +153,12 @@ 0 1 -1 32 # CSR values - -1.12133e-04 -7.19286e-04 3.80395e-06 -7.19286e-04 7.19286e-04 2.14964e-03 - -2.43803e-05 2.59890e-03 3.80395e-06 2.43803e-05 -4.47243e-04 2.43803e-05 - 7.19286e-04 2.59890e-03 -2.43803e-05 2.14964e-03 -1.12133e-04 -7.19286e-04 - -3.80395e-06 -7.19286e-04 7.19286e-04 2.14964e-03 2.43803e-05 2.59890e-03 - -3.80395e-06 -2.43803e-05 -4.47243e-04 -2.43803e-05 7.19286e-04 2.59890e-03 - 2.43803e-05 2.14964e-03 + -1.12133e-04 -7.19286e-04 3.80399e-06 -7.19286e-04 7.19286e-04 2.14964e-03 + -2.43807e-05 2.59890e-03 3.80399e-06 2.43807e-05 -4.47243e-04 2.43807e-05 + 7.19286e-04 2.59890e-03 -2.43807e-05 2.14964e-03 -1.12133e-04 -7.19286e-04 + -3.80399e-06 -7.19286e-04 7.19286e-04 2.14964e-03 2.43807e-05 2.59890e-03 + -3.80399e-06 -2.43807e-05 -4.47243e-04 -2.43807e-05 7.19286e-04 2.59890e-03 + 2.43807e-05 2.14964e-03 # CSR column indices 0 1 2 3 0 1 2 3 0 1 2 3 0 1 2 3 4 5 6 7 4 5 6 7 4 5 6 7 4 5 6 7 @@ -167,14 +167,14 @@ 0 1 0 48 # CSR values - -1.12133e-04 -7.19286e-04 7.19286e-04 -3.80395e-06 7.19286e-04 2.14964e-03 - -2.59890e-03 2.43803e-05 -7.19286e-04 -2.59890e-03 2.14964e-03 -2.43803e-05 - -3.80395e-06 -2.43803e-05 2.43803e-05 -4.47243e-04 -3.38124e-02 -6.83226e-03 - 6.83226e-03 -6.83226e-03 -1.12133e-04 -7.19286e-04 7.19286e-04 3.80395e-06 - 6.83226e-03 -2.01080e-03 1.97955e-02 -1.97955e-02 7.19286e-04 2.14964e-03 - -2.59890e-03 -2.43803e-05 -6.83226e-03 1.97955e-02 -2.01080e-03 1.97955e-02 - -7.19286e-04 -2.59890e-03 2.14964e-03 2.43803e-05 6.83226e-03 -1.97955e-02 - 1.97955e-02 -2.01080e-03 3.80395e-06 2.43803e-05 -2.43803e-05 -4.47243e-04 + -1.12133e-04 -7.19286e-04 7.19286e-04 -3.80399e-06 7.19286e-04 2.14964e-03 + -2.59890e-03 2.43807e-05 -7.19286e-04 -2.59890e-03 2.14964e-03 -2.43807e-05 + -3.80399e-06 -2.43807e-05 2.43807e-05 -4.47243e-04 -3.38125e-02 -6.83229e-03 + 6.83229e-03 -6.83229e-03 -1.12133e-04 -7.19286e-04 7.19286e-04 3.80399e-06 + 6.83229e-03 -2.01084e-03 1.97956e-02 -1.97956e-02 7.19286e-04 2.14964e-03 + -2.59890e-03 -2.43807e-05 -6.83229e-03 1.97956e-02 -2.01084e-03 1.97956e-02 + -7.19286e-04 -2.59890e-03 2.14964e-03 2.43807e-05 6.83229e-03 -1.97956e-02 + 1.97956e-02 -2.01084e-03 3.80399e-06 2.43807e-05 -2.43807e-05 -4.47243e-04 # CSR column indices 0 1 2 3 0 1 2 3 0 1 2 3 0 1 2 3 0 1 2 3 4 5 6 7 0 1 2 3 4 5 6 7 @@ -184,11 +184,11 @@ 1 -1 0 32 # CSR values - -1.12133e-04 -3.80395e-06 -7.19286e-04 7.19286e-04 -3.80395e-06 -4.47243e-04 - -2.43803e-05 2.43803e-05 7.19286e-04 2.43803e-05 2.14964e-03 -2.59890e-03 - -7.19286e-04 -2.43803e-05 -2.59890e-03 2.14964e-03 -1.12133e-04 3.80395e-06 - -7.19286e-04 7.19286e-04 3.80395e-06 -4.47243e-04 2.43803e-05 -2.43803e-05 - 7.19286e-04 -2.43803e-05 2.14964e-03 -2.59890e-03 -7.19286e-04 2.43803e-05 + -1.12133e-04 -3.80399e-06 -7.19286e-04 7.19286e-04 -3.80399e-06 -4.47243e-04 + -2.43807e-05 2.43807e-05 7.19286e-04 2.43807e-05 2.14964e-03 -2.59890e-03 + -7.19286e-04 -2.43807e-05 -2.59890e-03 2.14964e-03 -1.12133e-04 3.80399e-06 + -7.19286e-04 7.19286e-04 3.80399e-06 -4.47243e-04 2.43807e-05 -2.43807e-05 + 7.19286e-04 -2.43807e-05 2.14964e-03 -2.59890e-03 -7.19286e-04 2.43807e-05 -2.59890e-03 2.14964e-03 # CSR column indices 0 1 2 3 0 1 2 3 0 1 2 3 0 1 2 3 @@ -198,12 +198,12 @@ 1 0 -1 32 # CSR values - -1.12133e-04 -7.19286e-04 -7.19286e-04 3.80395e-06 7.19286e-04 2.14964e-03 - 2.59890e-03 -2.43803e-05 7.19286e-04 2.59890e-03 2.14964e-03 -2.43803e-05 - 3.80395e-06 2.43803e-05 2.43803e-05 -4.47243e-04 -1.12133e-04 -7.19286e-04 - -7.19286e-04 -3.80395e-06 7.19286e-04 2.14964e-03 2.59890e-03 2.43803e-05 - 7.19286e-04 2.59890e-03 2.14964e-03 2.43803e-05 -3.80395e-06 -2.43803e-05 - -2.43803e-05 -4.47243e-04 + -1.12133e-04 -7.19286e-04 -7.19286e-04 3.80399e-06 7.19286e-04 2.14964e-03 + 2.59890e-03 -2.43807e-05 7.19286e-04 2.59890e-03 2.14964e-03 -2.43807e-05 + 3.80399e-06 2.43807e-05 2.43807e-05 -4.47243e-04 -1.12133e-04 -7.19286e-04 + -7.19286e-04 -3.80399e-06 7.19286e-04 2.14964e-03 2.59890e-03 2.43807e-05 + 7.19286e-04 2.59890e-03 2.14964e-03 2.43807e-05 -3.80399e-06 -2.43807e-05 + -2.43807e-05 -4.47243e-04 # CSR column indices 0 1 2 3 0 1 2 3 0 1 2 3 0 1 2 3 4 5 6 7 4 5 6 7 4 5 6 7 4 5 6 7 @@ -212,18 +212,17 @@ 1 0 0 48 # CSR values - -1.12133e-04 -7.19286e-04 -3.80395e-06 7.19286e-04 7.19286e-04 2.14964e-03 - 2.43803e-05 -2.59890e-03 -3.80395e-06 -2.43803e-05 -4.47243e-04 2.43803e-05 - -7.19286e-04 -2.59890e-03 -2.43803e-05 2.14964e-03 -3.38124e-02 -6.83226e-03 - -6.83226e-03 6.83226e-03 -1.12133e-04 -7.19286e-04 3.80395e-06 7.19286e-04 - 6.83226e-03 -2.01080e-03 -1.97955e-02 1.97955e-02 7.19286e-04 2.14964e-03 - -2.43803e-05 -2.59890e-03 6.83226e-03 -1.97955e-02 -2.01080e-03 1.97955e-02 - 3.80395e-06 2.43803e-05 -4.47243e-04 -2.43803e-05 -6.83226e-03 1.97955e-02 - 1.97955e-02 -2.01080e-03 -7.19286e-04 -2.59890e-03 2.43803e-05 2.14964e-03 + -1.12133e-04 -7.19286e-04 -3.80399e-06 7.19286e-04 7.19286e-04 2.14964e-03 + 2.43807e-05 -2.59890e-03 -3.80399e-06 -2.43807e-05 -4.47243e-04 2.43807e-05 + -7.19286e-04 -2.59890e-03 -2.43807e-05 2.14964e-03 -3.38125e-02 -6.83229e-03 + -6.83229e-03 6.83229e-03 -1.12133e-04 -7.19286e-04 3.80399e-06 7.19286e-04 + 6.83229e-03 -2.01084e-03 -1.97956e-02 1.97956e-02 7.19286e-04 2.14964e-03 + -2.43807e-05 -2.59890e-03 6.83229e-03 -1.97956e-02 -2.01084e-03 1.97956e-02 + 3.80399e-06 2.43807e-05 -4.47243e-04 -2.43807e-05 -6.83229e-03 1.97956e-02 + 1.97956e-02 -2.01084e-03 -7.19286e-04 -2.59890e-03 2.43807e-05 2.14964e-03 # CSR column indices 0 1 2 3 0 1 2 3 0 1 2 3 0 1 2 3 0 1 2 3 4 5 6 7 0 1 2 3 4 5 6 7 0 1 2 3 4 5 6 7 0 1 2 3 4 5 6 7 # CSR row pointers 0 4 8 12 16 24 32 40 48 - diff --git a/tests/03_NAO_multik/scf_out_hsr/result.ref b/tests/03_NAO_multik/scf_out_hsr/result.ref index ef0e68415f7..f3ded6db956 100644 --- a/tests/03_NAO_multik/scf_out_hsr/result.ref +++ b/tests/03_NAO_multik/scf_out_hsr/result.ref @@ -1,5 +1,5 @@ -etotref -174.1078103590385 -etotperatomref -87.0539051795 +etotref -174.1078252223881 +etotperatomref -87.0539126112 CompareHR_pass 0 CompareSR_pass 0 totaltimeref 0.25 diff --git a/tests/03_NAO_multik/scf_out_hsr_binary_spin2/result.ref b/tests/03_NAO_multik/scf_out_hsr_binary_spin2/result.ref index 71acfc8b989..529d57f82cf 100644 --- a/tests/03_NAO_multik/scf_out_hsr_binary_spin2/result.ref +++ b/tests/03_NAO_multik/scf_out_hsr_binary_spin2/result.ref @@ -1,5 +1,5 @@ -etotref -173.9710010148657 -etotperatomref -86.9855005074 +etotref -173.971015717709 +etotperatomref -86.98550785889999 CompareHR_pass 0 CompareHR2_pass 0 CompareSR_pass 0 diff --git a/tests/03_NAO_multik/scf_out_hsr_spin4/hrs1_nao.csr.ref b/tests/03_NAO_multik/scf_out_hsr_spin4/hrs1_nao.csr.ref index 06b276cc3ae..5f4ac086965 100644 --- a/tests/03_NAO_multik/scf_out_hsr_spin4/hrs1_nao.csr.ref +++ b/tests/03_NAO_multik/scf_out_hsr_spin4/hrs1_nao.csr.ref @@ -26,25 +26,25 @@ -1 0 0 110 # CSR values - (-1.47432464e-06,0.00000000e+00) (2.00861742e-05,0.00000000e+00) (6.93690965e-06,0.00000000e+00) (-4.00689660e-05,0.00000000e+00) (5.21752950e-08,0.00000000e+00) (-9.03702619e-08,0.00000000e+00) - (-1.47432464e-06,0.00000000e+00) (2.00861742e-05,0.00000000e+00) (6.93690965e-06,0.00000000e+00) (-4.00689660e-05,0.00000000e+00) (5.21752950e-08,0.00000000e+00) (-9.03702619e-08,0.00000000e+00) - (2.00861742e-05,0.00000000e+00) (-2.64955292e-04,0.00000000e+00) (-9.06238142e-05,0.00000000e+00) (5.30529050e-04,0.00000000e+00) (6.79806902e-06,0.00000000e+00) (-1.17746009e-05,0.00000000e+00) - (2.00861742e-05,0.00000000e+00) (-2.64955292e-04,0.00000000e+00) (-9.06238142e-05,0.00000000e+00) (5.30529050e-04,0.00000000e+00) (6.79806902e-06,0.00000000e+00) (-1.17746009e-05,0.00000000e+00) - (-1.06007430e-06,0.00000000e+00) (6.25861037e-06,0.00000000e+00) (-1.05333990e-06,0.00000000e+00) (-1.06007430e-06,0.00000000e+00) (6.25861037e-06,0.00000000e+00) (-1.05333990e-06,0.00000000e+00) - (-6.93690965e-06,0.00000000e+00) (9.06238142e-05,0.00000000e+00) (3.22649880e-05,0.00000000e+00) (-1.86013115e-04,0.00000000e+00) (-1.76869560e-06,0.00000000e+00) (3.06347064e-06,0.00000000e+00) - (-6.93690965e-06,0.00000000e+00) (9.06238142e-05,0.00000000e+00) (3.22649880e-05,0.00000000e+00) (-1.86013115e-04,0.00000000e+00) (-1.76869560e-06,0.00000000e+00) (3.06347064e-06,0.00000000e+00) - (-1.06007430e-06,0.00000000e+00) (6.25861037e-06,0.00000000e+00) (-1.05333990e-06,0.00000000e+00) (-1.06007430e-06,0.00000000e+00) (6.25861037e-06,0.00000000e+00) (-1.05333990e-06,0.00000000e+00) - (6.25861037e-06,0.00000000e+00) (-3.69696937e-05,0.00000000e+00) (6.30070606e-06,0.00000000e+00) (6.25861037e-06,0.00000000e+00) (-3.69696937e-05,0.00000000e+00) (6.30070606e-06,0.00000000e+00) - (4.00689660e-05,0.00000000e+00) (-5.30529050e-04,0.00000000e+00) (-1.86013115e-04,0.00000000e+00) (1.07585083e-03,0.00000000e+00) (7.65723373e-06,0.00000000e+00) (-1.32627179e-05,0.00000000e+00) - (4.00689660e-05,0.00000000e+00) (-5.30529050e-04,0.00000000e+00) (-1.86013115e-04,0.00000000e+00) (1.07585083e-03,0.00000000e+00) (7.65723373e-06,0.00000000e+00) (-1.32627179e-05,0.00000000e+00) - (6.25861037e-06,0.00000000e+00) (-3.69696937e-05,0.00000000e+00) (6.30070606e-06,0.00000000e+00) (6.25861037e-06,0.00000000e+00) (-3.69696937e-05,0.00000000e+00) (6.30070606e-06,0.00000000e+00) - (5.21752950e-08,0.00000000e+00) (6.79806902e-06,0.00000000e+00) (1.76869560e-06,0.00000000e+00) (-7.65723373e-06,0.00000000e+00) (5.10838913e-06,0.00000000e+00) (-8.91958678e-06,0.00000000e+00) - (5.21752950e-08,0.00000000e+00) (6.79806902e-06,0.00000000e+00) (1.76869560e-06,0.00000000e+00) (-7.65723373e-06,0.00000000e+00) (5.10838913e-06,0.00000000e+00) (-8.91958678e-06,0.00000000e+00) - (1.05333990e-06,0.00000000e+00) (-6.30070606e-06,0.00000000e+00) (4.02300955e-07,0.00000000e+00) (1.05333990e-06,0.00000000e+00) (-6.30070606e-06,0.00000000e+00) (4.02300955e-07,0.00000000e+00) - (-4.13206791e-08,0.00000000e+00) (-4.13206791e-08,0.00000000e+00) (-9.03702619e-08,0.00000000e+00) (-1.17746009e-05,0.00000000e+00) (-3.06347064e-06,0.00000000e+00) (1.32627179e-05,0.00000000e+00) - (-8.91958678e-06,0.00000000e+00) (1.54078408e-05,0.00000000e+00) (-9.03702619e-08,0.00000000e+00) (-1.17746009e-05,0.00000000e+00) (-3.06347064e-06,0.00000000e+00) (1.32627179e-05,0.00000000e+00) - (-8.91958678e-06,0.00000000e+00) (1.54078408e-05,0.00000000e+00) (1.05333990e-06,0.00000000e+00) (-6.30070606e-06,0.00000000e+00) (4.02300955e-07,0.00000000e+00) (1.05333990e-06,0.00000000e+00) - (-6.30070606e-06,0.00000000e+00) (4.02300955e-07,0.00000000e+00) + (-1.47432463e-06,0.00000000e+00) (2.00861742e-05,0.00000000e+00) (6.93690959e-06,0.00000000e+00) (-4.00689657e-05,0.00000000e+00) (5.21753519e-08,0.00000000e+00) (-9.03703603e-08,0.00000000e+00) + (-1.47432463e-06,0.00000000e+00) (2.00861742e-05,0.00000000e+00) (6.93690959e-06,0.00000000e+00) (-4.00689657e-05,0.00000000e+00) (5.21753519e-08,0.00000000e+00) (-9.03703603e-08,0.00000000e+00) + (2.00861742e-05,0.00000000e+00) (-2.64955292e-04,0.00000000e+00) (-9.06238141e-05,0.00000000e+00) (5.30529049e-04,0.00000000e+00) (6.79806872e-06,0.00000000e+00) (-1.17746004e-05,0.00000000e+00) + (2.00861742e-05,0.00000000e+00) (-2.64955292e-04,0.00000000e+00) (-9.06238141e-05,0.00000000e+00) (5.30529049e-04,0.00000000e+00) (6.79806872e-06,0.00000000e+00) (-1.17746004e-05,0.00000000e+00) + (-1.06007426e-06,0.00000000e+00) (6.25861016e-06,0.00000000e+00) (-1.05333983e-06,0.00000000e+00) (-1.06007426e-06,0.00000000e+00) (6.25861016e-06,0.00000000e+00) (-1.05333983e-06,0.00000000e+00) + (-6.93690959e-06,0.00000000e+00) (9.06238141e-05,0.00000000e+00) (3.22649877e-05,0.00000000e+00) (-1.86013113e-04,0.00000000e+00) (-1.76869536e-06,0.00000000e+00) (3.06347023e-06,0.00000000e+00) + (-6.93690959e-06,0.00000000e+00) (9.06238141e-05,0.00000000e+00) (3.22649877e-05,0.00000000e+00) (-1.86013113e-04,0.00000000e+00) (-1.76869536e-06,0.00000000e+00) (3.06347023e-06,0.00000000e+00) + (-1.06007426e-06,0.00000000e+00) (6.25861016e-06,0.00000000e+00) (-1.05333983e-06,0.00000000e+00) (-1.06007426e-06,0.00000000e+00) (6.25861016e-06,0.00000000e+00) (-1.05333983e-06,0.00000000e+00) + (6.25861016e-06,0.00000000e+00) (-3.69696925e-05,0.00000000e+00) (6.30070565e-06,0.00000000e+00) (6.25861016e-06,0.00000000e+00) (-3.69696925e-05,0.00000000e+00) (6.30070565e-06,0.00000000e+00) + (4.00689657e-05,0.00000000e+00) (-5.30529049e-04,0.00000000e+00) (-1.86013113e-04,0.00000000e+00) (1.07585083e-03,0.00000000e+00) (7.65723249e-06,0.00000000e+00) (-1.32627157e-05,0.00000000e+00) + (4.00689657e-05,0.00000000e+00) (-5.30529049e-04,0.00000000e+00) (-1.86013113e-04,0.00000000e+00) (1.07585083e-03,0.00000000e+00) (7.65723249e-06,0.00000000e+00) (-1.32627157e-05,0.00000000e+00) + (6.25861016e-06,0.00000000e+00) (-3.69696925e-05,0.00000000e+00) (6.30070565e-06,0.00000000e+00) (6.25861016e-06,0.00000000e+00) (-3.69696925e-05,0.00000000e+00) (6.30070565e-06,0.00000000e+00) + (5.21753519e-08,0.00000000e+00) (6.79806872e-06,0.00000000e+00) (1.76869536e-06,0.00000000e+00) (-7.65723249e-06,0.00000000e+00) (5.10838932e-06,0.00000000e+00) (-8.91958711e-06,0.00000000e+00) + (5.21753519e-08,0.00000000e+00) (6.79806872e-06,0.00000000e+00) (1.76869536e-06,0.00000000e+00) (-7.65723249e-06,0.00000000e+00) (5.10838932e-06,0.00000000e+00) (-8.91958711e-06,0.00000000e+00) + (1.05333983e-06,0.00000000e+00) (-6.30070565e-06,0.00000000e+00) (4.02300815e-07,0.00000000e+00) (1.05333983e-06,0.00000000e+00) (-6.30070565e-06,0.00000000e+00) (4.02300815e-07,0.00000000e+00) + (-4.13206747e-08,0.00000000e+00) (-4.13206747e-08,0.00000000e+00) (-9.03703603e-08,0.00000000e+00) (-1.17746004e-05,0.00000000e+00) (-3.06347023e-06,0.00000000e+00) (1.32627157e-05,0.00000000e+00) + (-8.91958711e-06,0.00000000e+00) (1.54078414e-05,0.00000000e+00) (-9.03703603e-08,0.00000000e+00) (-1.17746004e-05,0.00000000e+00) (-3.06347023e-06,0.00000000e+00) (1.32627157e-05,0.00000000e+00) + (-8.91958711e-06,0.00000000e+00) (1.54078414e-05,0.00000000e+00) (1.05333983e-06,0.00000000e+00) (-6.30070565e-06,0.00000000e+00) (4.02300815e-07,0.00000000e+00) (1.05333983e-06,0.00000000e+00) + (-6.30070565e-06,0.00000000e+00) (4.02300815e-07,0.00000000e+00) # CSR column indices 0 2 6 12 16 22 1 3 7 13 17 23 0 2 6 12 16 22 1 3 7 13 17 23 4 10 18 5 11 19 0 2 @@ -59,25 +59,25 @@ 0 -1 0 110 # CSR values - (-1.47432464e-06,0.00000000e+00) (2.00861742e-05,0.00000000e+00) (6.93690965e-06,0.00000000e+00) (-4.00689660e-05,0.00000000e+00) (5.21752950e-08,0.00000000e+00) (9.03702619e-08,0.00000000e+00) - (-1.47432464e-06,0.00000000e+00) (2.00861742e-05,0.00000000e+00) (6.93690965e-06,0.00000000e+00) (-4.00689660e-05,0.00000000e+00) (5.21752950e-08,0.00000000e+00) (9.03702619e-08,0.00000000e+00) - (2.00861742e-05,0.00000000e+00) (-2.64955292e-04,0.00000000e+00) (-9.06238142e-05,0.00000000e+00) (5.30529050e-04,0.00000000e+00) (6.79806902e-06,0.00000000e+00) (1.17746009e-05,0.00000000e+00) - (2.00861742e-05,0.00000000e+00) (-2.64955292e-04,0.00000000e+00) (-9.06238142e-05,0.00000000e+00) (5.30529050e-04,0.00000000e+00) (6.79806902e-06,0.00000000e+00) (1.17746009e-05,0.00000000e+00) - (-1.06007430e-06,0.00000000e+00) (6.25861037e-06,0.00000000e+00) (-1.05333990e-06,0.00000000e+00) (-1.06007430e-06,0.00000000e+00) (6.25861037e-06,0.00000000e+00) (-1.05333990e-06,0.00000000e+00) - (-1.06007430e-06,0.00000000e+00) (6.25861037e-06,0.00000000e+00) (-1.05333990e-06,0.00000000e+00) (-1.06007430e-06,0.00000000e+00) (6.25861037e-06,0.00000000e+00) (-1.05333990e-06,0.00000000e+00) - (-6.93690965e-06,0.00000000e+00) (9.06238142e-05,0.00000000e+00) (3.22649880e-05,0.00000000e+00) (-1.86013115e-04,0.00000000e+00) (-1.76869560e-06,0.00000000e+00) (-3.06347064e-06,0.00000000e+00) - (-6.93690965e-06,0.00000000e+00) (9.06238142e-05,0.00000000e+00) (3.22649880e-05,0.00000000e+00) (-1.86013115e-04,0.00000000e+00) (-1.76869560e-06,0.00000000e+00) (-3.06347064e-06,0.00000000e+00) - (6.25861037e-06,0.00000000e+00) (-3.69696937e-05,0.00000000e+00) (6.30070606e-06,0.00000000e+00) (6.25861037e-06,0.00000000e+00) (-3.69696937e-05,0.00000000e+00) (6.30070606e-06,0.00000000e+00) - (6.25861037e-06,0.00000000e+00) (-3.69696937e-05,0.00000000e+00) (6.30070606e-06,0.00000000e+00) (6.25861037e-06,0.00000000e+00) (-3.69696937e-05,0.00000000e+00) (6.30070606e-06,0.00000000e+00) - (4.00689660e-05,0.00000000e+00) (-5.30529050e-04,0.00000000e+00) (-1.86013115e-04,0.00000000e+00) (1.07585083e-03,0.00000000e+00) (7.65723373e-06,0.00000000e+00) (1.32627179e-05,0.00000000e+00) - (4.00689660e-05,0.00000000e+00) (-5.30529050e-04,0.00000000e+00) (-1.86013115e-04,0.00000000e+00) (1.07585083e-03,0.00000000e+00) (7.65723373e-06,0.00000000e+00) (1.32627179e-05,0.00000000e+00) - (5.21752950e-08,0.00000000e+00) (6.79806902e-06,0.00000000e+00) (1.76869560e-06,0.00000000e+00) (-7.65723373e-06,0.00000000e+00) (5.10838913e-06,0.00000000e+00) (8.91958678e-06,0.00000000e+00) - (5.21752950e-08,0.00000000e+00) (6.79806902e-06,0.00000000e+00) (1.76869560e-06,0.00000000e+00) (-7.65723373e-06,0.00000000e+00) (5.10838913e-06,0.00000000e+00) (8.91958678e-06,0.00000000e+00) - (-4.13206791e-08,0.00000000e+00) (-4.13206791e-08,0.00000000e+00) (1.05333990e-06,0.00000000e+00) (-6.30070606e-06,0.00000000e+00) (4.02300955e-07,0.00000000e+00) (1.05333990e-06,0.00000000e+00) - (-6.30070606e-06,0.00000000e+00) (4.02300955e-07,0.00000000e+00) (9.03702619e-08,0.00000000e+00) (1.17746009e-05,0.00000000e+00) (3.06347064e-06,0.00000000e+00) (-1.32627179e-05,0.00000000e+00) - (8.91958678e-06,0.00000000e+00) (1.54078408e-05,0.00000000e+00) (9.03702619e-08,0.00000000e+00) (1.17746009e-05,0.00000000e+00) (3.06347064e-06,0.00000000e+00) (-1.32627179e-05,0.00000000e+00) - (8.91958678e-06,0.00000000e+00) (1.54078408e-05,0.00000000e+00) (1.05333990e-06,0.00000000e+00) (-6.30070606e-06,0.00000000e+00) (4.02300955e-07,0.00000000e+00) (1.05333990e-06,0.00000000e+00) - (-6.30070606e-06,0.00000000e+00) (4.02300955e-07,0.00000000e+00) + (-1.47432463e-06,0.00000000e+00) (2.00861742e-05,0.00000000e+00) (6.93690959e-06,0.00000000e+00) (-4.00689657e-05,0.00000000e+00) (5.21753519e-08,0.00000000e+00) (9.03703603e-08,0.00000000e+00) + (-1.47432463e-06,0.00000000e+00) (2.00861742e-05,0.00000000e+00) (6.93690959e-06,0.00000000e+00) (-4.00689657e-05,0.00000000e+00) (5.21753519e-08,0.00000000e+00) (9.03703603e-08,0.00000000e+00) + (2.00861742e-05,0.00000000e+00) (-2.64955292e-04,0.00000000e+00) (-9.06238141e-05,0.00000000e+00) (5.30529049e-04,0.00000000e+00) (6.79806872e-06,0.00000000e+00) (1.17746004e-05,0.00000000e+00) + (2.00861742e-05,0.00000000e+00) (-2.64955292e-04,0.00000000e+00) (-9.06238141e-05,0.00000000e+00) (5.30529049e-04,0.00000000e+00) (6.79806872e-06,0.00000000e+00) (1.17746004e-05,0.00000000e+00) + (-1.06007426e-06,0.00000000e+00) (6.25861016e-06,0.00000000e+00) (-1.05333983e-06,0.00000000e+00) (-1.06007426e-06,0.00000000e+00) (6.25861016e-06,0.00000000e+00) (-1.05333983e-06,0.00000000e+00) + (-1.06007426e-06,0.00000000e+00) (6.25861016e-06,0.00000000e+00) (-1.05333983e-06,0.00000000e+00) (-1.06007426e-06,0.00000000e+00) (6.25861016e-06,0.00000000e+00) (-1.05333983e-06,0.00000000e+00) + (-6.93690959e-06,0.00000000e+00) (9.06238141e-05,0.00000000e+00) (3.22649877e-05,0.00000000e+00) (-1.86013113e-04,0.00000000e+00) (-1.76869536e-06,0.00000000e+00) (-3.06347023e-06,0.00000000e+00) + (-6.93690959e-06,0.00000000e+00) (9.06238141e-05,0.00000000e+00) (3.22649877e-05,0.00000000e+00) (-1.86013113e-04,0.00000000e+00) (-1.76869536e-06,0.00000000e+00) (-3.06347023e-06,0.00000000e+00) + (6.25861016e-06,0.00000000e+00) (-3.69696925e-05,0.00000000e+00) (6.30070565e-06,0.00000000e+00) (6.25861016e-06,0.00000000e+00) (-3.69696925e-05,0.00000000e+00) (6.30070565e-06,0.00000000e+00) + (6.25861016e-06,0.00000000e+00) (-3.69696925e-05,0.00000000e+00) (6.30070565e-06,0.00000000e+00) (6.25861016e-06,0.00000000e+00) (-3.69696925e-05,0.00000000e+00) (6.30070565e-06,0.00000000e+00) + (4.00689657e-05,0.00000000e+00) (-5.30529049e-04,0.00000000e+00) (-1.86013113e-04,0.00000000e+00) (1.07585083e-03,0.00000000e+00) (7.65723249e-06,0.00000000e+00) (1.32627157e-05,0.00000000e+00) + (4.00689657e-05,0.00000000e+00) (-5.30529049e-04,0.00000000e+00) (-1.86013113e-04,0.00000000e+00) (1.07585083e-03,0.00000000e+00) (7.65723249e-06,0.00000000e+00) (1.32627157e-05,0.00000000e+00) + (5.21753519e-08,0.00000000e+00) (6.79806872e-06,0.00000000e+00) (1.76869536e-06,0.00000000e+00) (-7.65723249e-06,0.00000000e+00) (5.10838932e-06,0.00000000e+00) (8.91958711e-06,0.00000000e+00) + (5.21753519e-08,0.00000000e+00) (6.79806872e-06,0.00000000e+00) (1.76869536e-06,0.00000000e+00) (-7.65723249e-06,0.00000000e+00) (5.10838932e-06,0.00000000e+00) (8.91958711e-06,0.00000000e+00) + (-4.13206747e-08,0.00000000e+00) (-4.13206747e-08,0.00000000e+00) (1.05333983e-06,0.00000000e+00) (-6.30070565e-06,0.00000000e+00) (4.02300815e-07,0.00000000e+00) (1.05333983e-06,0.00000000e+00) + (-6.30070565e-06,0.00000000e+00) (4.02300815e-07,0.00000000e+00) (9.03703603e-08,0.00000000e+00) (1.17746004e-05,0.00000000e+00) (3.06347023e-06,0.00000000e+00) (-1.32627157e-05,0.00000000e+00) + (8.91958711e-06,0.00000000e+00) (1.54078414e-05,0.00000000e+00) (9.03703603e-08,0.00000000e+00) (1.17746004e-05,0.00000000e+00) (3.06347023e-06,0.00000000e+00) (-1.32627157e-05,0.00000000e+00) + (8.91958711e-06,0.00000000e+00) (1.54078414e-05,0.00000000e+00) (1.05333983e-06,0.00000000e+00) (-6.30070565e-06,0.00000000e+00) (4.02300815e-07,0.00000000e+00) (1.05333983e-06,0.00000000e+00) + (-6.30070565e-06,0.00000000e+00) (4.02300815e-07,0.00000000e+00) # CSR column indices 0 2 8 14 16 22 1 3 9 15 17 23 0 2 8 14 16 22 1 3 9 15 17 23 4 10 20 5 11 21 6 12 @@ -92,21 +92,21 @@ 0 0 -1 90 # CSR values - (-1.47432464e-06,0.00000000e+00) (2.00861742e-05,0.00000000e+00) (-6.93690965e-06,0.00000000e+00) (4.00689660e-05,0.00000000e+00) (-1.04350590e-07,0.00000000e+00) (-1.47432464e-06,0.00000000e+00) - (2.00861742e-05,0.00000000e+00) (-6.93690965e-06,0.00000000e+00) (4.00689660e-05,0.00000000e+00) (-1.04350590e-07,0.00000000e+00) (2.00861742e-05,0.00000000e+00) (-2.64955292e-04,0.00000000e+00) - (9.06238142e-05,0.00000000e+00) (-5.30529050e-04,0.00000000e+00) (-1.35961380e-05,0.00000000e+00) (2.00861742e-05,0.00000000e+00) (-2.64955292e-04,0.00000000e+00) (9.06238142e-05,0.00000000e+00) - (-5.30529050e-04,0.00000000e+00) (-1.35961380e-05,0.00000000e+00) (6.93690965e-06,0.00000000e+00) (-9.06238142e-05,0.00000000e+00) (3.22649880e-05,0.00000000e+00) (-1.86013115e-04,0.00000000e+00) - (-3.53739119e-06,0.00000000e+00) (6.93690965e-06,0.00000000e+00) (-9.06238142e-05,0.00000000e+00) (3.22649880e-05,0.00000000e+00) (-1.86013115e-04,0.00000000e+00) (-3.53739119e-06,0.00000000e+00) - (-1.06007430e-06,0.00000000e+00) (6.25861037e-06,0.00000000e+00) (1.05333990e-06,0.00000000e+00) (-1.06007430e-06,0.00000000e+00) (6.25861037e-06,0.00000000e+00) (1.05333990e-06,0.00000000e+00) - (-1.06007430e-06,0.00000000e+00) (6.25861037e-06,0.00000000e+00) (1.05333990e-06,0.00000000e+00) (-1.06007430e-06,0.00000000e+00) (6.25861037e-06,0.00000000e+00) (1.05333990e-06,0.00000000e+00) - (-4.00689660e-05,0.00000000e+00) (5.30529050e-04,0.00000000e+00) (-1.86013115e-04,0.00000000e+00) (1.07585083e-03,0.00000000e+00) (1.53144675e-05,0.00000000e+00) (-4.00689660e-05,0.00000000e+00) - (5.30529050e-04,0.00000000e+00) (-1.86013115e-04,0.00000000e+00) (1.07585083e-03,0.00000000e+00) (1.53144675e-05,0.00000000e+00) (6.25861037e-06,0.00000000e+00) (-3.69696937e-05,0.00000000e+00) - (-6.30070606e-06,0.00000000e+00) (6.25861037e-06,0.00000000e+00) (-3.69696937e-05,0.00000000e+00) (-6.30070606e-06,0.00000000e+00) (6.25861037e-06,0.00000000e+00) (-3.69696937e-05,0.00000000e+00) - (-6.30070606e-06,0.00000000e+00) (6.25861037e-06,0.00000000e+00) (-3.69696937e-05,0.00000000e+00) (-6.30070606e-06,0.00000000e+00) (-1.04350590e-07,0.00000000e+00) (-1.35961380e-05,0.00000000e+00) - (3.53739119e-06,0.00000000e+00) (-1.53144675e-05,0.00000000e+00) (2.05575666e-05,0.00000000e+00) (-1.04350590e-07,0.00000000e+00) (-1.35961380e-05,0.00000000e+00) (3.53739119e-06,0.00000000e+00) - (-1.53144675e-05,0.00000000e+00) (2.05575666e-05,0.00000000e+00) (-1.05333990e-06,0.00000000e+00) (6.30070606e-06,0.00000000e+00) (4.02300955e-07,0.00000000e+00) (-1.05333990e-06,0.00000000e+00) - (6.30070606e-06,0.00000000e+00) (4.02300955e-07,0.00000000e+00) (-1.05333990e-06,0.00000000e+00) (6.30070606e-06,0.00000000e+00) (4.02300955e-07,0.00000000e+00) (-1.05333990e-06,0.00000000e+00) - (6.30070606e-06,0.00000000e+00) (4.02300955e-07,0.00000000e+00) (-4.13366962e-08,0.00000000e+00) (-4.13366962e-08,0.00000000e+00) (-4.13206791e-08,0.00000000e+00) (-4.13206791e-08,0.00000000e+00) + (-1.47432463e-06,0.00000000e+00) (2.00861742e-05,0.00000000e+00) (-6.93690959e-06,0.00000000e+00) (4.00689657e-05,0.00000000e+00) (-1.04350704e-07,0.00000000e+00) (-1.47432463e-06,0.00000000e+00) + (2.00861742e-05,0.00000000e+00) (-6.93690959e-06,0.00000000e+00) (4.00689657e-05,0.00000000e+00) (-1.04350704e-07,0.00000000e+00) (2.00861742e-05,0.00000000e+00) (-2.64955292e-04,0.00000000e+00) + (9.06238141e-05,0.00000000e+00) (-5.30529049e-04,0.00000000e+00) (-1.35961374e-05,0.00000000e+00) (2.00861742e-05,0.00000000e+00) (-2.64955292e-04,0.00000000e+00) (9.06238141e-05,0.00000000e+00) + (-5.30529049e-04,0.00000000e+00) (-1.35961374e-05,0.00000000e+00) (6.93690959e-06,0.00000000e+00) (-9.06238141e-05,0.00000000e+00) (3.22649877e-05,0.00000000e+00) (-1.86013113e-04,0.00000000e+00) + (-3.53739072e-06,0.00000000e+00) (6.93690959e-06,0.00000000e+00) (-9.06238141e-05,0.00000000e+00) (3.22649877e-05,0.00000000e+00) (-1.86013113e-04,0.00000000e+00) (-3.53739072e-06,0.00000000e+00) + (-1.06007426e-06,0.00000000e+00) (6.25861016e-06,0.00000000e+00) (1.05333983e-06,0.00000000e+00) (-1.06007426e-06,0.00000000e+00) (6.25861016e-06,0.00000000e+00) (1.05333983e-06,0.00000000e+00) + (-1.06007426e-06,0.00000000e+00) (6.25861016e-06,0.00000000e+00) (1.05333983e-06,0.00000000e+00) (-1.06007426e-06,0.00000000e+00) (6.25861016e-06,0.00000000e+00) (1.05333983e-06,0.00000000e+00) + (-4.00689657e-05,0.00000000e+00) (5.30529049e-04,0.00000000e+00) (-1.86013113e-04,0.00000000e+00) (1.07585083e-03,0.00000000e+00) (1.53144650e-05,0.00000000e+00) (-4.00689657e-05,0.00000000e+00) + (5.30529049e-04,0.00000000e+00) (-1.86013113e-04,0.00000000e+00) (1.07585083e-03,0.00000000e+00) (1.53144650e-05,0.00000000e+00) (6.25861016e-06,0.00000000e+00) (-3.69696925e-05,0.00000000e+00) + (-6.30070565e-06,0.00000000e+00) (6.25861016e-06,0.00000000e+00) (-3.69696925e-05,0.00000000e+00) (-6.30070565e-06,0.00000000e+00) (6.25861016e-06,0.00000000e+00) (-3.69696925e-05,0.00000000e+00) + (-6.30070565e-06,0.00000000e+00) (6.25861016e-06,0.00000000e+00) (-3.69696925e-05,0.00000000e+00) (-6.30070565e-06,0.00000000e+00) (-1.04350704e-07,0.00000000e+00) (-1.35961374e-05,0.00000000e+00) + (3.53739072e-06,0.00000000e+00) (-1.53144650e-05,0.00000000e+00) (2.05575674e-05,0.00000000e+00) (-1.04350704e-07,0.00000000e+00) (-1.35961374e-05,0.00000000e+00) (3.53739072e-06,0.00000000e+00) + (-1.53144650e-05,0.00000000e+00) (2.05575674e-05,0.00000000e+00) (-1.05333983e-06,0.00000000e+00) (6.30070565e-06,0.00000000e+00) (4.02300815e-07,0.00000000e+00) (-1.05333983e-06,0.00000000e+00) + (6.30070565e-06,0.00000000e+00) (4.02300815e-07,0.00000000e+00) (-1.05333983e-06,0.00000000e+00) (6.30070565e-06,0.00000000e+00) (4.02300815e-07,0.00000000e+00) (-1.05333983e-06,0.00000000e+00) + (6.30070565e-06,0.00000000e+00) (4.02300815e-07,0.00000000e+00) (-4.13366945e-08,0.00000000e+00) (-4.13366945e-08,0.00000000e+00) (-4.13206747e-08,0.00000000e+00) (-4.13206747e-08,0.00000000e+00) # CSR column indices 0 2 4 10 16 1 3 5 11 17 0 2 4 10 16 1 3 5 11 17 0 2 4 10 16 1 3 5 11 17 6 12 @@ -120,13 +120,13 @@ 0 0 0 42 # CSR values - (-9.69005841e-01,0.00000000e+00) (2.61050134e-02,0.00000000e+00) (-9.69005841e-01,0.00000000e+00) (2.61050134e-02,0.00000000e+00) (2.61050134e-02,0.00000000e+00) (6.07997344e-01,0.00000000e+00) - (2.61050134e-02,0.00000000e+00) (6.07997344e-01,0.00000000e+00) (-3.40287940e-01,0.00000000e+00) (7.96584122e-02,0.00000000e+00) (-3.40287940e-01,0.00000000e+00) (7.96584122e-02,0.00000000e+00) - (-3.40287940e-01,0.00000000e+00) (7.96584122e-02,0.00000000e+00) (-3.40287940e-01,0.00000000e+00) (7.96584122e-02,0.00000000e+00) (-3.40287940e-01,0.00000000e+00) (7.96584122e-02,0.00000000e+00) - (-3.40287940e-01,0.00000000e+00) (7.96584122e-02,0.00000000e+00) (7.96584122e-02,0.00000000e+00) (9.58054233e-01,0.00000000e+00) (7.96584122e-02,0.00000000e+00) (9.58054233e-01,0.00000000e+00) - (7.96584122e-02,0.00000000e+00) (9.58054233e-01,0.00000000e+00) (7.96584122e-02,0.00000000e+00) (9.58054233e-01,0.00000000e+00) (7.96584122e-02,0.00000000e+00) (9.58054233e-01,0.00000000e+00) - (7.96584122e-02,0.00000000e+00) (9.58054233e-01,0.00000000e+00) (1.70531686e+00,0.00000000e+00) (1.70531686e+00,0.00000000e+00) (1.70544023e+00,0.00000000e+00) (1.70544023e+00,0.00000000e+00) - (1.70544023e+00,0.00000000e+00) (1.70544023e+00,0.00000000e+00) (1.70531686e+00,0.00000000e+00) (1.70531686e+00,0.00000000e+00) (1.70544023e+00,0.00000000e+00) (1.70544023e+00,0.00000000e+00) + (-9.69005761e-01,0.00000000e+00) (2.61050500e-02,0.00000000e+00) (-9.69005761e-01,0.00000000e+00) (2.61050500e-02,0.00000000e+00) (2.61050500e-02,0.00000000e+00) (6.07997405e-01,0.00000000e+00) + (2.61050500e-02,0.00000000e+00) (6.07997405e-01,0.00000000e+00) (-3.40287945e-01,0.00000000e+00) (7.96582439e-02,0.00000000e+00) (-3.40287945e-01,0.00000000e+00) (7.96582439e-02,0.00000000e+00) + (-3.40287945e-01,0.00000000e+00) (7.96582439e-02,0.00000000e+00) (-3.40287945e-01,0.00000000e+00) (7.96582439e-02,0.00000000e+00) (-3.40287945e-01,0.00000000e+00) (7.96582439e-02,0.00000000e+00) + (-3.40287945e-01,0.00000000e+00) (7.96582439e-02,0.00000000e+00) (7.96582439e-02,0.00000000e+00) (9.58053941e-01,0.00000000e+00) (7.96582439e-02,0.00000000e+00) (9.58053941e-01,0.00000000e+00) + (7.96582439e-02,0.00000000e+00) (9.58053941e-01,0.00000000e+00) (7.96582439e-02,0.00000000e+00) (9.58053941e-01,0.00000000e+00) (7.96582439e-02,0.00000000e+00) (9.58053941e-01,0.00000000e+00) + (7.96582439e-02,0.00000000e+00) (9.58053941e-01,0.00000000e+00) (1.70531692e+00,0.00000000e+00) (1.70531692e+00,0.00000000e+00) (1.70544031e+00,0.00000000e+00) (1.70544031e+00,0.00000000e+00) + (1.70544031e+00,0.00000000e+00) (1.70544031e+00,0.00000000e+00) (1.70531692e+00,0.00000000e+00) (1.70531692e+00,0.00000000e+00) (1.70544031e+00,0.00000000e+00) (1.70544031e+00,0.00000000e+00) # CSR column indices 0 2 1 3 0 2 1 3 4 10 5 11 6 12 7 13 8 14 9 15 4 10 5 11 6 12 7 13 8 14 9 15 @@ -137,21 +137,21 @@ 0 0 1 90 # CSR values - (-1.47432464e-06,0.00000000e+00) (2.00861742e-05,0.00000000e+00) (6.93690965e-06,0.00000000e+00) (-4.00689660e-05,0.00000000e+00) (-1.04350590e-07,0.00000000e+00) (-1.47432464e-06,0.00000000e+00) - (2.00861742e-05,0.00000000e+00) (6.93690965e-06,0.00000000e+00) (-4.00689660e-05,0.00000000e+00) (-1.04350590e-07,0.00000000e+00) (2.00861742e-05,0.00000000e+00) (-2.64955292e-04,0.00000000e+00) - (-9.06238142e-05,0.00000000e+00) (5.30529050e-04,0.00000000e+00) (-1.35961380e-05,0.00000000e+00) (2.00861742e-05,0.00000000e+00) (-2.64955292e-04,0.00000000e+00) (-9.06238142e-05,0.00000000e+00) - (5.30529050e-04,0.00000000e+00) (-1.35961380e-05,0.00000000e+00) (-6.93690965e-06,0.00000000e+00) (9.06238142e-05,0.00000000e+00) (3.22649880e-05,0.00000000e+00) (-1.86013115e-04,0.00000000e+00) - (3.53739119e-06,0.00000000e+00) (-6.93690965e-06,0.00000000e+00) (9.06238142e-05,0.00000000e+00) (3.22649880e-05,0.00000000e+00) (-1.86013115e-04,0.00000000e+00) (3.53739119e-06,0.00000000e+00) - (-1.06007430e-06,0.00000000e+00) (6.25861037e-06,0.00000000e+00) (-1.05333990e-06,0.00000000e+00) (-1.06007430e-06,0.00000000e+00) (6.25861037e-06,0.00000000e+00) (-1.05333990e-06,0.00000000e+00) - (-1.06007430e-06,0.00000000e+00) (6.25861037e-06,0.00000000e+00) (-1.05333990e-06,0.00000000e+00) (-1.06007430e-06,0.00000000e+00) (6.25861037e-06,0.00000000e+00) (-1.05333990e-06,0.00000000e+00) - (4.00689660e-05,0.00000000e+00) (-5.30529050e-04,0.00000000e+00) (-1.86013115e-04,0.00000000e+00) (1.07585083e-03,0.00000000e+00) (-1.53144675e-05,0.00000000e+00) (4.00689660e-05,0.00000000e+00) - (-5.30529050e-04,0.00000000e+00) (-1.86013115e-04,0.00000000e+00) (1.07585083e-03,0.00000000e+00) (-1.53144675e-05,0.00000000e+00) (6.25861037e-06,0.00000000e+00) (-3.69696937e-05,0.00000000e+00) - (6.30070606e-06,0.00000000e+00) (6.25861037e-06,0.00000000e+00) (-3.69696937e-05,0.00000000e+00) (6.30070606e-06,0.00000000e+00) (6.25861037e-06,0.00000000e+00) (-3.69696937e-05,0.00000000e+00) - (6.30070606e-06,0.00000000e+00) (6.25861037e-06,0.00000000e+00) (-3.69696937e-05,0.00000000e+00) (6.30070606e-06,0.00000000e+00) (-1.04350590e-07,0.00000000e+00) (-1.35961380e-05,0.00000000e+00) - (-3.53739119e-06,0.00000000e+00) (1.53144675e-05,0.00000000e+00) (2.05575666e-05,0.00000000e+00) (-1.04350590e-07,0.00000000e+00) (-1.35961380e-05,0.00000000e+00) (-3.53739119e-06,0.00000000e+00) - (1.53144675e-05,0.00000000e+00) (2.05575666e-05,0.00000000e+00) (1.05333990e-06,0.00000000e+00) (-6.30070606e-06,0.00000000e+00) (4.02300955e-07,0.00000000e+00) (1.05333990e-06,0.00000000e+00) - (-6.30070606e-06,0.00000000e+00) (4.02300955e-07,0.00000000e+00) (1.05333990e-06,0.00000000e+00) (-6.30070606e-06,0.00000000e+00) (4.02300955e-07,0.00000000e+00) (1.05333990e-06,0.00000000e+00) - (-6.30070606e-06,0.00000000e+00) (4.02300955e-07,0.00000000e+00) (-4.13366962e-08,0.00000000e+00) (-4.13366962e-08,0.00000000e+00) (-4.13206791e-08,0.00000000e+00) (-4.13206791e-08,0.00000000e+00) + (-1.47432463e-06,0.00000000e+00) (2.00861742e-05,0.00000000e+00) (6.93690959e-06,0.00000000e+00) (-4.00689657e-05,0.00000000e+00) (-1.04350704e-07,0.00000000e+00) (-1.47432463e-06,0.00000000e+00) + (2.00861742e-05,0.00000000e+00) (6.93690959e-06,0.00000000e+00) (-4.00689657e-05,0.00000000e+00) (-1.04350704e-07,0.00000000e+00) (2.00861742e-05,0.00000000e+00) (-2.64955292e-04,0.00000000e+00) + (-9.06238141e-05,0.00000000e+00) (5.30529049e-04,0.00000000e+00) (-1.35961374e-05,0.00000000e+00) (2.00861742e-05,0.00000000e+00) (-2.64955292e-04,0.00000000e+00) (-9.06238141e-05,0.00000000e+00) + (5.30529049e-04,0.00000000e+00) (-1.35961374e-05,0.00000000e+00) (-6.93690959e-06,0.00000000e+00) (9.06238141e-05,0.00000000e+00) (3.22649877e-05,0.00000000e+00) (-1.86013113e-04,0.00000000e+00) + (3.53739072e-06,0.00000000e+00) (-6.93690959e-06,0.00000000e+00) (9.06238141e-05,0.00000000e+00) (3.22649877e-05,0.00000000e+00) (-1.86013113e-04,0.00000000e+00) (3.53739072e-06,0.00000000e+00) + (-1.06007426e-06,0.00000000e+00) (6.25861016e-06,0.00000000e+00) (-1.05333983e-06,0.00000000e+00) (-1.06007426e-06,0.00000000e+00) (6.25861016e-06,0.00000000e+00) (-1.05333983e-06,0.00000000e+00) + (-1.06007426e-06,0.00000000e+00) (6.25861016e-06,0.00000000e+00) (-1.05333983e-06,0.00000000e+00) (-1.06007426e-06,0.00000000e+00) (6.25861016e-06,0.00000000e+00) (-1.05333983e-06,0.00000000e+00) + (4.00689657e-05,0.00000000e+00) (-5.30529049e-04,0.00000000e+00) (-1.86013113e-04,0.00000000e+00) (1.07585083e-03,0.00000000e+00) (-1.53144650e-05,0.00000000e+00) (4.00689657e-05,0.00000000e+00) + (-5.30529049e-04,0.00000000e+00) (-1.86013113e-04,0.00000000e+00) (1.07585083e-03,0.00000000e+00) (-1.53144650e-05,0.00000000e+00) (6.25861016e-06,0.00000000e+00) (-3.69696925e-05,0.00000000e+00) + (6.30070565e-06,0.00000000e+00) (6.25861016e-06,0.00000000e+00) (-3.69696925e-05,0.00000000e+00) (6.30070565e-06,0.00000000e+00) (6.25861016e-06,0.00000000e+00) (-3.69696925e-05,0.00000000e+00) + (6.30070565e-06,0.00000000e+00) (6.25861016e-06,0.00000000e+00) (-3.69696925e-05,0.00000000e+00) (6.30070565e-06,0.00000000e+00) (-1.04350704e-07,0.00000000e+00) (-1.35961374e-05,0.00000000e+00) + (-3.53739072e-06,0.00000000e+00) (1.53144650e-05,0.00000000e+00) (2.05575674e-05,0.00000000e+00) (-1.04350704e-07,0.00000000e+00) (-1.35961374e-05,0.00000000e+00) (-3.53739072e-06,0.00000000e+00) + (1.53144650e-05,0.00000000e+00) (2.05575674e-05,0.00000000e+00) (1.05333983e-06,0.00000000e+00) (-6.30070565e-06,0.00000000e+00) (4.02300815e-07,0.00000000e+00) (1.05333983e-06,0.00000000e+00) + (-6.30070565e-06,0.00000000e+00) (4.02300815e-07,0.00000000e+00) (1.05333983e-06,0.00000000e+00) (-6.30070565e-06,0.00000000e+00) (4.02300815e-07,0.00000000e+00) (1.05333983e-06,0.00000000e+00) + (-6.30070565e-06,0.00000000e+00) (4.02300815e-07,0.00000000e+00) (-4.13366945e-08,0.00000000e+00) (-4.13366945e-08,0.00000000e+00) (-4.13206747e-08,0.00000000e+00) (-4.13206747e-08,0.00000000e+00) # CSR column indices 0 2 4 10 16 1 3 5 11 17 0 2 4 10 16 1 3 5 11 17 0 2 4 10 16 1 3 5 11 17 6 12 @@ -165,25 +165,25 @@ 0 1 0 110 # CSR values - (-1.47432464e-06,0.00000000e+00) (2.00861742e-05,0.00000000e+00) (-6.93690965e-06,0.00000000e+00) (4.00689660e-05,0.00000000e+00) (5.21752950e-08,0.00000000e+00) (9.03702619e-08,0.00000000e+00) - (-1.47432464e-06,0.00000000e+00) (2.00861742e-05,0.00000000e+00) (-6.93690965e-06,0.00000000e+00) (4.00689660e-05,0.00000000e+00) (5.21752950e-08,0.00000000e+00) (9.03702619e-08,0.00000000e+00) - (2.00861742e-05,0.00000000e+00) (-2.64955292e-04,0.00000000e+00) (9.06238142e-05,0.00000000e+00) (-5.30529050e-04,0.00000000e+00) (6.79806902e-06,0.00000000e+00) (1.17746009e-05,0.00000000e+00) - (2.00861742e-05,0.00000000e+00) (-2.64955292e-04,0.00000000e+00) (9.06238142e-05,0.00000000e+00) (-5.30529050e-04,0.00000000e+00) (6.79806902e-06,0.00000000e+00) (1.17746009e-05,0.00000000e+00) - (-1.06007430e-06,0.00000000e+00) (6.25861037e-06,0.00000000e+00) (1.05333990e-06,0.00000000e+00) (-1.06007430e-06,0.00000000e+00) (6.25861037e-06,0.00000000e+00) (1.05333990e-06,0.00000000e+00) - (-1.06007430e-06,0.00000000e+00) (6.25861037e-06,0.00000000e+00) (1.05333990e-06,0.00000000e+00) (-1.06007430e-06,0.00000000e+00) (6.25861037e-06,0.00000000e+00) (1.05333990e-06,0.00000000e+00) - (6.93690965e-06,0.00000000e+00) (-9.06238142e-05,0.00000000e+00) (3.22649880e-05,0.00000000e+00) (-1.86013115e-04,0.00000000e+00) (1.76869560e-06,0.00000000e+00) (3.06347064e-06,0.00000000e+00) - (6.93690965e-06,0.00000000e+00) (-9.06238142e-05,0.00000000e+00) (3.22649880e-05,0.00000000e+00) (-1.86013115e-04,0.00000000e+00) (1.76869560e-06,0.00000000e+00) (3.06347064e-06,0.00000000e+00) - (6.25861037e-06,0.00000000e+00) (-3.69696937e-05,0.00000000e+00) (-6.30070606e-06,0.00000000e+00) (6.25861037e-06,0.00000000e+00) (-3.69696937e-05,0.00000000e+00) (-6.30070606e-06,0.00000000e+00) - (6.25861037e-06,0.00000000e+00) (-3.69696937e-05,0.00000000e+00) (-6.30070606e-06,0.00000000e+00) (6.25861037e-06,0.00000000e+00) (-3.69696937e-05,0.00000000e+00) (-6.30070606e-06,0.00000000e+00) - (-4.00689660e-05,0.00000000e+00) (5.30529050e-04,0.00000000e+00) (-1.86013115e-04,0.00000000e+00) (1.07585083e-03,0.00000000e+00) (-7.65723373e-06,0.00000000e+00) (-1.32627179e-05,0.00000000e+00) - (-4.00689660e-05,0.00000000e+00) (5.30529050e-04,0.00000000e+00) (-1.86013115e-04,0.00000000e+00) (1.07585083e-03,0.00000000e+00) (-7.65723373e-06,0.00000000e+00) (-1.32627179e-05,0.00000000e+00) - (5.21752950e-08,0.00000000e+00) (6.79806902e-06,0.00000000e+00) (-1.76869560e-06,0.00000000e+00) (7.65723373e-06,0.00000000e+00) (5.10838913e-06,0.00000000e+00) (8.91958678e-06,0.00000000e+00) - (5.21752950e-08,0.00000000e+00) (6.79806902e-06,0.00000000e+00) (-1.76869560e-06,0.00000000e+00) (7.65723373e-06,0.00000000e+00) (5.10838913e-06,0.00000000e+00) (8.91958678e-06,0.00000000e+00) - (-4.13206791e-08,0.00000000e+00) (-4.13206791e-08,0.00000000e+00) (-1.05333990e-06,0.00000000e+00) (6.30070606e-06,0.00000000e+00) (4.02300955e-07,0.00000000e+00) (-1.05333990e-06,0.00000000e+00) - (6.30070606e-06,0.00000000e+00) (4.02300955e-07,0.00000000e+00) (9.03702619e-08,0.00000000e+00) (1.17746009e-05,0.00000000e+00) (-3.06347064e-06,0.00000000e+00) (1.32627179e-05,0.00000000e+00) - (8.91958678e-06,0.00000000e+00) (1.54078408e-05,0.00000000e+00) (9.03702619e-08,0.00000000e+00) (1.17746009e-05,0.00000000e+00) (-3.06347064e-06,0.00000000e+00) (1.32627179e-05,0.00000000e+00) - (8.91958678e-06,0.00000000e+00) (1.54078408e-05,0.00000000e+00) (-1.05333990e-06,0.00000000e+00) (6.30070606e-06,0.00000000e+00) (4.02300955e-07,0.00000000e+00) (-1.05333990e-06,0.00000000e+00) - (6.30070606e-06,0.00000000e+00) (4.02300955e-07,0.00000000e+00) + (-1.47432463e-06,0.00000000e+00) (2.00861742e-05,0.00000000e+00) (-6.93690959e-06,0.00000000e+00) (4.00689657e-05,0.00000000e+00) (5.21753519e-08,0.00000000e+00) (9.03703603e-08,0.00000000e+00) + (-1.47432463e-06,0.00000000e+00) (2.00861742e-05,0.00000000e+00) (-6.93690959e-06,0.00000000e+00) (4.00689657e-05,0.00000000e+00) (5.21753519e-08,0.00000000e+00) (9.03703603e-08,0.00000000e+00) + (2.00861742e-05,0.00000000e+00) (-2.64955292e-04,0.00000000e+00) (9.06238141e-05,0.00000000e+00) (-5.30529049e-04,0.00000000e+00) (6.79806872e-06,0.00000000e+00) (1.17746004e-05,0.00000000e+00) + (2.00861742e-05,0.00000000e+00) (-2.64955292e-04,0.00000000e+00) (9.06238141e-05,0.00000000e+00) (-5.30529049e-04,0.00000000e+00) (6.79806872e-06,0.00000000e+00) (1.17746004e-05,0.00000000e+00) + (-1.06007426e-06,0.00000000e+00) (6.25861016e-06,0.00000000e+00) (1.05333983e-06,0.00000000e+00) (-1.06007426e-06,0.00000000e+00) (6.25861016e-06,0.00000000e+00) (1.05333983e-06,0.00000000e+00) + (-1.06007426e-06,0.00000000e+00) (6.25861016e-06,0.00000000e+00) (1.05333983e-06,0.00000000e+00) (-1.06007426e-06,0.00000000e+00) (6.25861016e-06,0.00000000e+00) (1.05333983e-06,0.00000000e+00) + (6.93690959e-06,0.00000000e+00) (-9.06238141e-05,0.00000000e+00) (3.22649877e-05,0.00000000e+00) (-1.86013113e-04,0.00000000e+00) (1.76869536e-06,0.00000000e+00) (3.06347023e-06,0.00000000e+00) + (6.93690959e-06,0.00000000e+00) (-9.06238141e-05,0.00000000e+00) (3.22649877e-05,0.00000000e+00) (-1.86013113e-04,0.00000000e+00) (1.76869536e-06,0.00000000e+00) (3.06347023e-06,0.00000000e+00) + (6.25861016e-06,0.00000000e+00) (-3.69696925e-05,0.00000000e+00) (-6.30070565e-06,0.00000000e+00) (6.25861016e-06,0.00000000e+00) (-3.69696925e-05,0.00000000e+00) (-6.30070565e-06,0.00000000e+00) + (6.25861016e-06,0.00000000e+00) (-3.69696925e-05,0.00000000e+00) (-6.30070565e-06,0.00000000e+00) (6.25861016e-06,0.00000000e+00) (-3.69696925e-05,0.00000000e+00) (-6.30070565e-06,0.00000000e+00) + (-4.00689657e-05,0.00000000e+00) (5.30529049e-04,0.00000000e+00) (-1.86013113e-04,0.00000000e+00) (1.07585083e-03,0.00000000e+00) (-7.65723249e-06,0.00000000e+00) (-1.32627157e-05,0.00000000e+00) + (-4.00689657e-05,0.00000000e+00) (5.30529049e-04,0.00000000e+00) (-1.86013113e-04,0.00000000e+00) (1.07585083e-03,0.00000000e+00) (-7.65723249e-06,0.00000000e+00) (-1.32627157e-05,0.00000000e+00) + (5.21753519e-08,0.00000000e+00) (6.79806872e-06,0.00000000e+00) (-1.76869536e-06,0.00000000e+00) (7.65723249e-06,0.00000000e+00) (5.10838932e-06,0.00000000e+00) (8.91958711e-06,0.00000000e+00) + (5.21753519e-08,0.00000000e+00) (6.79806872e-06,0.00000000e+00) (-1.76869536e-06,0.00000000e+00) (7.65723249e-06,0.00000000e+00) (5.10838932e-06,0.00000000e+00) (8.91958711e-06,0.00000000e+00) + (-4.13206747e-08,0.00000000e+00) (-4.13206747e-08,0.00000000e+00) (-1.05333983e-06,0.00000000e+00) (6.30070565e-06,0.00000000e+00) (4.02300815e-07,0.00000000e+00) (-1.05333983e-06,0.00000000e+00) + (6.30070565e-06,0.00000000e+00) (4.02300815e-07,0.00000000e+00) (9.03703603e-08,0.00000000e+00) (1.17746004e-05,0.00000000e+00) (-3.06347023e-06,0.00000000e+00) (1.32627157e-05,0.00000000e+00) + (8.91958711e-06,0.00000000e+00) (1.54078414e-05,0.00000000e+00) (9.03703603e-08,0.00000000e+00) (1.17746004e-05,0.00000000e+00) (-3.06347023e-06,0.00000000e+00) (1.32627157e-05,0.00000000e+00) + (8.91958711e-06,0.00000000e+00) (1.54078414e-05,0.00000000e+00) (-1.05333983e-06,0.00000000e+00) (6.30070565e-06,0.00000000e+00) (4.02300815e-07,0.00000000e+00) (-1.05333983e-06,0.00000000e+00) + (6.30070565e-06,0.00000000e+00) (4.02300815e-07,0.00000000e+00) # CSR column indices 0 2 8 14 16 22 1 3 9 15 17 23 0 2 8 14 16 22 1 3 9 15 17 23 4 10 20 5 11 21 6 12 @@ -198,25 +198,25 @@ 1 0 0 110 # CSR values - (-1.47432464e-06,0.00000000e+00) (2.00861742e-05,0.00000000e+00) (-6.93690965e-06,0.00000000e+00) (4.00689660e-05,0.00000000e+00) (5.21752950e-08,0.00000000e+00) (-9.03702619e-08,0.00000000e+00) - (-1.47432464e-06,0.00000000e+00) (2.00861742e-05,0.00000000e+00) (-6.93690965e-06,0.00000000e+00) (4.00689660e-05,0.00000000e+00) (5.21752950e-08,0.00000000e+00) (-9.03702619e-08,0.00000000e+00) - (2.00861742e-05,0.00000000e+00) (-2.64955292e-04,0.00000000e+00) (9.06238142e-05,0.00000000e+00) (-5.30529050e-04,0.00000000e+00) (6.79806902e-06,0.00000000e+00) (-1.17746009e-05,0.00000000e+00) - (2.00861742e-05,0.00000000e+00) (-2.64955292e-04,0.00000000e+00) (9.06238142e-05,0.00000000e+00) (-5.30529050e-04,0.00000000e+00) (6.79806902e-06,0.00000000e+00) (-1.17746009e-05,0.00000000e+00) - (-1.06007430e-06,0.00000000e+00) (6.25861037e-06,0.00000000e+00) (1.05333990e-06,0.00000000e+00) (-1.06007430e-06,0.00000000e+00) (6.25861037e-06,0.00000000e+00) (1.05333990e-06,0.00000000e+00) - (6.93690965e-06,0.00000000e+00) (-9.06238142e-05,0.00000000e+00) (3.22649880e-05,0.00000000e+00) (-1.86013115e-04,0.00000000e+00) (1.76869560e-06,0.00000000e+00) (-3.06347064e-06,0.00000000e+00) - (6.93690965e-06,0.00000000e+00) (-9.06238142e-05,0.00000000e+00) (3.22649880e-05,0.00000000e+00) (-1.86013115e-04,0.00000000e+00) (1.76869560e-06,0.00000000e+00) (-3.06347064e-06,0.00000000e+00) - (-1.06007430e-06,0.00000000e+00) (6.25861037e-06,0.00000000e+00) (1.05333990e-06,0.00000000e+00) (-1.06007430e-06,0.00000000e+00) (6.25861037e-06,0.00000000e+00) (1.05333990e-06,0.00000000e+00) - (6.25861037e-06,0.00000000e+00) (-3.69696937e-05,0.00000000e+00) (-6.30070606e-06,0.00000000e+00) (6.25861037e-06,0.00000000e+00) (-3.69696937e-05,0.00000000e+00) (-6.30070606e-06,0.00000000e+00) - (-4.00689660e-05,0.00000000e+00) (5.30529050e-04,0.00000000e+00) (-1.86013115e-04,0.00000000e+00) (1.07585083e-03,0.00000000e+00) (-7.65723373e-06,0.00000000e+00) (1.32627179e-05,0.00000000e+00) - (-4.00689660e-05,0.00000000e+00) (5.30529050e-04,0.00000000e+00) (-1.86013115e-04,0.00000000e+00) (1.07585083e-03,0.00000000e+00) (-7.65723373e-06,0.00000000e+00) (1.32627179e-05,0.00000000e+00) - (6.25861037e-06,0.00000000e+00) (-3.69696937e-05,0.00000000e+00) (-6.30070606e-06,0.00000000e+00) (6.25861037e-06,0.00000000e+00) (-3.69696937e-05,0.00000000e+00) (-6.30070606e-06,0.00000000e+00) - (5.21752950e-08,0.00000000e+00) (6.79806902e-06,0.00000000e+00) (-1.76869560e-06,0.00000000e+00) (7.65723373e-06,0.00000000e+00) (5.10838913e-06,0.00000000e+00) (-8.91958678e-06,0.00000000e+00) - (5.21752950e-08,0.00000000e+00) (6.79806902e-06,0.00000000e+00) (-1.76869560e-06,0.00000000e+00) (7.65723373e-06,0.00000000e+00) (5.10838913e-06,0.00000000e+00) (-8.91958678e-06,0.00000000e+00) - (-1.05333990e-06,0.00000000e+00) (6.30070606e-06,0.00000000e+00) (4.02300955e-07,0.00000000e+00) (-1.05333990e-06,0.00000000e+00) (6.30070606e-06,0.00000000e+00) (4.02300955e-07,0.00000000e+00) - (-4.13206791e-08,0.00000000e+00) (-4.13206791e-08,0.00000000e+00) (-9.03702619e-08,0.00000000e+00) (-1.17746009e-05,0.00000000e+00) (3.06347064e-06,0.00000000e+00) (-1.32627179e-05,0.00000000e+00) - (-8.91958678e-06,0.00000000e+00) (1.54078408e-05,0.00000000e+00) (-9.03702619e-08,0.00000000e+00) (-1.17746009e-05,0.00000000e+00) (3.06347064e-06,0.00000000e+00) (-1.32627179e-05,0.00000000e+00) - (-8.91958678e-06,0.00000000e+00) (1.54078408e-05,0.00000000e+00) (-1.05333990e-06,0.00000000e+00) (6.30070606e-06,0.00000000e+00) (4.02300955e-07,0.00000000e+00) (-1.05333990e-06,0.00000000e+00) - (6.30070606e-06,0.00000000e+00) (4.02300955e-07,0.00000000e+00) + (-1.47432463e-06,0.00000000e+00) (2.00861742e-05,0.00000000e+00) (-6.93690959e-06,0.00000000e+00) (4.00689657e-05,0.00000000e+00) (5.21753519e-08,0.00000000e+00) (-9.03703603e-08,0.00000000e+00) + (-1.47432463e-06,0.00000000e+00) (2.00861742e-05,0.00000000e+00) (-6.93690959e-06,0.00000000e+00) (4.00689657e-05,0.00000000e+00) (5.21753519e-08,0.00000000e+00) (-9.03703603e-08,0.00000000e+00) + (2.00861742e-05,0.00000000e+00) (-2.64955292e-04,0.00000000e+00) (9.06238141e-05,0.00000000e+00) (-5.30529049e-04,0.00000000e+00) (6.79806872e-06,0.00000000e+00) (-1.17746004e-05,0.00000000e+00) + (2.00861742e-05,0.00000000e+00) (-2.64955292e-04,0.00000000e+00) (9.06238141e-05,0.00000000e+00) (-5.30529049e-04,0.00000000e+00) (6.79806872e-06,0.00000000e+00) (-1.17746004e-05,0.00000000e+00) + (-1.06007426e-06,0.00000000e+00) (6.25861016e-06,0.00000000e+00) (1.05333983e-06,0.00000000e+00) (-1.06007426e-06,0.00000000e+00) (6.25861016e-06,0.00000000e+00) (1.05333983e-06,0.00000000e+00) + (6.93690959e-06,0.00000000e+00) (-9.06238141e-05,0.00000000e+00) (3.22649877e-05,0.00000000e+00) (-1.86013113e-04,0.00000000e+00) (1.76869536e-06,0.00000000e+00) (-3.06347023e-06,0.00000000e+00) + (6.93690959e-06,0.00000000e+00) (-9.06238141e-05,0.00000000e+00) (3.22649877e-05,0.00000000e+00) (-1.86013113e-04,0.00000000e+00) (1.76869536e-06,0.00000000e+00) (-3.06347023e-06,0.00000000e+00) + (-1.06007426e-06,0.00000000e+00) (6.25861016e-06,0.00000000e+00) (1.05333983e-06,0.00000000e+00) (-1.06007426e-06,0.00000000e+00) (6.25861016e-06,0.00000000e+00) (1.05333983e-06,0.00000000e+00) + (6.25861016e-06,0.00000000e+00) (-3.69696925e-05,0.00000000e+00) (-6.30070565e-06,0.00000000e+00) (6.25861016e-06,0.00000000e+00) (-3.69696925e-05,0.00000000e+00) (-6.30070565e-06,0.00000000e+00) + (-4.00689657e-05,0.00000000e+00) (5.30529049e-04,0.00000000e+00) (-1.86013113e-04,0.00000000e+00) (1.07585083e-03,0.00000000e+00) (-7.65723249e-06,0.00000000e+00) (1.32627157e-05,0.00000000e+00) + (-4.00689657e-05,0.00000000e+00) (5.30529049e-04,0.00000000e+00) (-1.86013113e-04,0.00000000e+00) (1.07585083e-03,0.00000000e+00) (-7.65723249e-06,0.00000000e+00) (1.32627157e-05,0.00000000e+00) + (6.25861016e-06,0.00000000e+00) (-3.69696925e-05,0.00000000e+00) (-6.30070565e-06,0.00000000e+00) (6.25861016e-06,0.00000000e+00) (-3.69696925e-05,0.00000000e+00) (-6.30070565e-06,0.00000000e+00) + (5.21753519e-08,0.00000000e+00) (6.79806872e-06,0.00000000e+00) (-1.76869536e-06,0.00000000e+00) (7.65723249e-06,0.00000000e+00) (5.10838932e-06,0.00000000e+00) (-8.91958711e-06,0.00000000e+00) + (5.21753519e-08,0.00000000e+00) (6.79806872e-06,0.00000000e+00) (-1.76869536e-06,0.00000000e+00) (7.65723249e-06,0.00000000e+00) (5.10838932e-06,0.00000000e+00) (-8.91958711e-06,0.00000000e+00) + (-1.05333983e-06,0.00000000e+00) (6.30070565e-06,0.00000000e+00) (4.02300815e-07,0.00000000e+00) (-1.05333983e-06,0.00000000e+00) (6.30070565e-06,0.00000000e+00) (4.02300815e-07,0.00000000e+00) + (-4.13206747e-08,0.00000000e+00) (-4.13206747e-08,0.00000000e+00) (-9.03703603e-08,0.00000000e+00) (-1.17746004e-05,0.00000000e+00) (3.06347023e-06,0.00000000e+00) (-1.32627157e-05,0.00000000e+00) + (-8.91958711e-06,0.00000000e+00) (1.54078414e-05,0.00000000e+00) (-9.03703603e-08,0.00000000e+00) (-1.17746004e-05,0.00000000e+00) (3.06347023e-06,0.00000000e+00) (-1.32627157e-05,0.00000000e+00) + (-8.91958711e-06,0.00000000e+00) (1.54078414e-05,0.00000000e+00) (-1.05333983e-06,0.00000000e+00) (6.30070565e-06,0.00000000e+00) (4.02300815e-07,0.00000000e+00) (-1.05333983e-06,0.00000000e+00) + (6.30070565e-06,0.00000000e+00) (4.02300815e-07,0.00000000e+00) # CSR column indices 0 2 6 12 16 22 1 3 7 13 17 23 0 2 6 12 16 22 1 3 7 13 17 23 4 10 18 5 11 19 0 2 @@ -228,4 +228,3 @@ # CSR row pointers 0 6 12 18 24 27 30 36 42 45 48 51 54 60 66 69 72 78 84 87 90 91 92 98 104 107 110 - diff --git a/tests/03_NAO_multik/scf_out_hsr_spin4/result.ref b/tests/03_NAO_multik/scf_out_hsr_spin4/result.ref index d6313c5eacc..8820d15854b 100644 --- a/tests/03_NAO_multik/scf_out_hsr_spin4/result.ref +++ b/tests/03_NAO_multik/scf_out_hsr_spin4/result.ref @@ -1,5 +1,5 @@ -etotref -145.7960775063707 -etotperatomref -145.7960775064 +etotref -145.7960811233741 +etotperatomref -145.7960811234 CompareHR_pass 0 CompareSR_pass 0 ComparerR_pass 0 diff --git a/tests/03_NAO_multik/scf_out_mul_nupdw/result.ref b/tests/03_NAO_multik/scf_out_mul_nupdw/result.ref index 6d62b9f744b..9bb3a03487b 100644 --- a/tests/03_NAO_multik/scf_out_mul_nupdw/result.ref +++ b/tests/03_NAO_multik/scf_out_mul_nupdw/result.ref @@ -1,5 +1,5 @@ -etotref -193.9556401395348 -etotperatomref -96.9778200698 +etotref -193.9556415144184 +etotperatomref -96.97782075720001 Compare_mulliken_pass 0 pointgroupref C_1h spacegroupref C_2h diff --git a/tests/03_NAO_multik/scf_out_mul_spin2/result.ref b/tests/03_NAO_multik/scf_out_mul_spin2/result.ref index d4514e5a7e6..99dcba50c09 100644 --- a/tests/03_NAO_multik/scf_out_mul_spin2/result.ref +++ b/tests/03_NAO_multik/scf_out_mul_spin2/result.ref @@ -1,7 +1,7 @@ -etotref -6335.8830315768318542 -etotperatomref -3167.9415157884 +etotref -6335.883485163248 +etotperatomref -3167.9417425816 totalforceref 0.000000 -totalstressref 14362.951992 +totalstressref 14363.010537 Compare_mulliken_pass 0 pointgroupref O_h spacegroupref O_h diff --git a/tests/03_NAO_multik/scf_out_mul_spin4/result.ref b/tests/03_NAO_multik/scf_out_mul_spin4/result.ref index a7b8b556908..9317b93657e 100644 --- a/tests/03_NAO_multik/scf_out_mul_spin4/result.ref +++ b/tests/03_NAO_multik/scf_out_mul_spin4/result.ref @@ -1,5 +1,5 @@ -etotref -6263.293549880073 -etotperatomref -3131.6467749400 +etotref -6263.293466510388 +etotperatomref -3131.6467332552 Compare_mulliken_pass 0 pointgroupref O_h spacegroupref O_h diff --git a/tests/03_NAO_multik/scf_out_pot3/result.ref b/tests/03_NAO_multik/scf_out_pot3/result.ref index 6e1c11306cc..02afae77c2a 100644 --- a/tests/03_NAO_multik/scf_out_pot3/result.ref +++ b/tests/03_NAO_multik/scf_out_pot3/result.ref @@ -1,5 +1,5 @@ -etotref -196.6254053459522 -etotperatomref -98.3127026730 +etotref -196.6254288488313 +etotperatomref -98.3127144244 ComparePot1_pass 0 pointgroupref T_d spacegroupref O_h diff --git a/tests/03_NAO_multik/scf_out_qo/result.ref b/tests/03_NAO_multik/scf_out_qo/result.ref index 0a0ed373db3..d582dc4a55f 100644 --- a/tests/03_NAO_multik/scf_out_qo/result.ref +++ b/tests/03_NAO_multik/scf_out_qo/result.ref @@ -1,3 +1,3 @@ -etotref -4230.54831420252 -etotperatomref -2115.2741571013 +etotref -4230.548227564899 +etotperatomref -2115.2741137824 totaltimeref 1.25 diff --git a/tests/03_NAO_multik/scf_out_wf/wfk2_nao_mod.txt.ref b/tests/03_NAO_multik/scf_out_wf/wfk2_nao_mod.txt.ref index 47b3175fa83..33b70336b16 100644 --- a/tests/03_NAO_multik/scf_out_wf/wfk2_nao_mod.txt.ref +++ b/tests/03_NAO_multik/scf_out_wf/wfk2_nao_mod.txt.ref @@ -1,168 +1,24 @@ 2 (index of k points) -0.4999999999999983901766143 0 0 +0.5 0 0 4 (number of bands) 10 (number of orbitals) 1 (band) --7.4754735561152663159134590e-01 (Ry) -2.5000000000000000000000000e-01 (Occupations) -5.3748902366e-01 3.7057989937e-02 1.5218038272e-02 3.4442253904e-17 6.8713071682e-19 -5.3748902366e-01 3.7057989937e-02 1.5218038272e-02 4.1529929460e-17 7.6422093616e-18 +-7.47547358e-01 (Ry) +2.50000000e-01 (Occupations) +5.3748902500e-01 3.7057993900e-02 1.5218032100e-02 5.1813316727e-17 4.0558459600e-19 +5.3748902500e-01 3.7057993900e-02 1.5218032100e-02 4.2926066233e-17 1.3463300000e-17 2 (band) -4.4387263036706220420413160e-01 (Ry) -0.0000000000000000000000000e+00 (Occupations) -1.7445745884e+00 4.8517723357e-01 8.2820315754e-03 3.8733904883e-16 1.2495831057e-17 -1.7445745884e+00 4.8517723357e-01 8.2820315754e-03 1.8924540087e-16 2.0064923146e-17 +4.43872627e-01 (Ry) +0.00000000e+00 (Occupations) +1.7445745800e+00 4.8517722100e-01 8.2820303000e-03 1.4018299069e-16 2.6171659200e-17 +1.7445745800e+00 4.8517722100e-01 8.2820303000e-03 5.3874761939e-17 4.9276975800e-17 3 (band) -7.9421225316575860819767740e-01 (Ry) -0.0000000000000000000000000e+00 (Occupations) -3.4142213517e-02 5.6169384415e-01 2.8666557252e-02 1.5627070408e-16 1.1612937482e-16 -3.4142213517e-02 5.6169384415e-01 2.8666557252e-02 1.3561195331e-16 9.5892631185e-18 +7.94212242e-01 (Ry) +0.00000000e+00 (Occupations) +3.4142215700e-02 5.6169384900e-01 2.8666543500e-02 4.4869527883e-16 5.2431178500e-17 +3.4142215700e-02 5.6169384900e-01 2.8666543500e-02 5.4452331133e-16 2.5976058300e-16 4 (band) -2.0320125400847319774300104e+00 (Ry) -0.0000000000000000000000000e+00 (Occupations) -1.2982560618e+00 9.4106968744e-01 6.1143583403e-01 9.6695329277e-16 1.9176706169e-16 -1.2982560618e+00 9.4106968744e-01 6.1143583403e-01 2.6464519526e-16 7.2163201185e-17 -2.0000000000e+00 0.0000000000e+00 -5.0000000000e-01 -4.0000000000e+00 0.0000000000e+00 -1.0000000000e+01 0.0000000000e+00 -1 (band) --7.4754735561152663159134590e-01 (Ry) -2.5000000000000000000000000e-01 (Occupations) -5.3748902366e-01 3.7057989937e-02 1.5218038272e-02 3.4442253904e-17 6.8713071682e-19 -5.3748902366e-01 3.7057989937e-02 1.5218038272e-02 4.1529929460e-17 7.6422093616e-18 -2 (band) -4.4387263036706220420413160e-01 (Ry) -0.0000000000000000000000000e+00 (Occupations) -1.7445745884e+00 4.8517723357e-01 8.2820315754e-03 3.8733904883e-16 1.2495831057e-17 -1.7445745884e+00 4.8517723357e-01 8.2820315754e-03 1.8924540087e-16 2.0064923146e-17 -3 (band) -7.9421225316575860819767740e-01 (Ry) -0.0000000000000000000000000e+00 (Occupations) -3.4142213517e-02 5.6169384415e-01 2.8666557252e-02 1.5627070408e-16 1.1612937482e-16 -3.4142213517e-02 5.6169384415e-01 2.8666557252e-02 1.3561195331e-16 9.5892631185e-18 -4 (band) -2.0320125400847319774300104e+00 (Ry) -0.0000000000000000000000000e+00 (Occupations) -1.2982560618e+00 9.4106968744e-01 6.1143583403e-01 9.6695329277e-16 1.9176706169e-16 -1.2982560618e+00 9.4106968744e-01 6.1143583403e-01 2.6464519526e-16 7.2163201185e-17 -2.0000000000e+00 0.0000000000e+00 -5.0000000000e-01 -4.0000000000e+00 0.0000000000e+00 -1.0000000000e+01 0.0000000000e+00 -1 (band) --7.4754735561152663159134590e-01 (Ry) -2.5000000000000000000000000e-01 (Occupations) -5.3748902366e-01 3.7057989937e-02 1.5218038272e-02 3.4442253904e-17 6.8713071682e-19 -5.3748902366e-01 3.7057989937e-02 1.5218038272e-02 4.1529929460e-17 7.6422093616e-18 -2 (band) -4.4387263036706220420413160e-01 (Ry) -0.0000000000000000000000000e+00 (Occupations) -1.7445745884e+00 4.8517723357e-01 8.2820315754e-03 3.8733904883e-16 1.2495831057e-17 -1.7445745884e+00 4.8517723357e-01 8.2820315754e-03 1.8924540087e-16 2.0064923146e-17 -3 (band) -7.9421225316575860819767740e-01 (Ry) -0.0000000000000000000000000e+00 (Occupations) -3.4142213517e-02 5.6169384415e-01 2.8666557252e-02 1.5627070408e-16 1.1612937482e-16 -3.4142213517e-02 5.6169384415e-01 2.8666557252e-02 1.3561195331e-16 9.5892631185e-18 -4 (band) -2.0320125400847319774300104e+00 (Ry) -0.0000000000000000000000000e+00 (Occupations) -1.2982560618e+00 9.4106968744e-01 6.1143583403e-01 9.6695329277e-16 1.9176706169e-16 -1.2982560618e+00 9.4106968744e-01 6.1143583403e-01 2.6464519526e-16 7.2163201185e-17 -2.0000000000e+00 0.0000000000e+00 -5.0000000000e-01 -4.0000000000e+00 0.0000000000e+00 -1.0000000000e+01 0.0000000000e+00 -1 (band) --7.4754735561152663159134590e-01 (Ry) -2.5000000000000000000000000e-01 (Occupations) -5.3748902366e-01 3.7057989937e-02 1.5218038272e-02 3.4442253904e-17 6.8713071682e-19 -5.3748902366e-01 3.7057989937e-02 1.5218038272e-02 4.1529929460e-17 7.6422093616e-18 -2 (band) -4.4387263036706220420413160e-01 (Ry) -0.0000000000000000000000000e+00 (Occupations) -1.7445745884e+00 4.8517723357e-01 8.2820315754e-03 3.8733904883e-16 1.2495831057e-17 -1.7445745884e+00 4.8517723357e-01 8.2820315754e-03 1.8924540087e-16 2.0064923146e-17 -3 (band) -7.9421225316575860819767740e-01 (Ry) -0.0000000000000000000000000e+00 (Occupations) -3.4142213517e-02 5.6169384415e-01 2.8666557252e-02 1.5627070408e-16 1.1612937482e-16 -3.4142213517e-02 5.6169384415e-01 2.8666557252e-02 1.3561195331e-16 9.5892631185e-18 -4 (band) -2.0320125400847319774300104e+00 (Ry) -0.0000000000000000000000000e+00 (Occupations) -1.2982560618e+00 9.4106968744e-01 6.1143583403e-01 9.6695329277e-16 1.9176706169e-16 -1.2982560618e+00 9.4106968744e-01 6.1143583403e-01 2.6464519526e-16 7.2163201185e-17 -2.0000000000e+00 0.0000000000e+00 -5.0000000000e-01 -4.0000000000e+00 0.0000000000e+00 -1.0000000000e+01 0.0000000000e+00 -1 (band) 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9.4106968744e-01 6.1143583403e-01 2.6464519526e-16 7.2163201185e-17 -2.0000000000e+00 0.0000000000e+00 -5.0000000000e-01 -4.0000000000e+00 0.0000000000e+00 -1.0000000000e+01 0.0000000000e+00 -1 (band) --7.4754735561152663159134590e-01 (Ry) -2.5000000000000000000000000e-01 (Occupations) -5.3748902366e-01 3.7057989937e-02 1.5218038272e-02 3.4442253904e-17 6.8713071682e-19 -5.3748902366e-01 3.7057989937e-02 1.5218038272e-02 4.1529929460e-17 7.6422093616e-18 -2 (band) -4.4387263036706220420413160e-01 (Ry) -0.0000000000000000000000000e+00 (Occupations) -1.7445745884e+00 4.8517723357e-01 8.2820315754e-03 3.8733904883e-16 1.2495831057e-17 -1.7445745884e+00 4.8517723357e-01 8.2820315754e-03 1.8924540087e-16 2.0064923146e-17 -3 (band) -7.9421225316575860819767740e-01 (Ry) -0.0000000000000000000000000e+00 (Occupations) -3.4142213517e-02 5.6169384415e-01 2.8666557252e-02 1.5627070408e-16 1.1612937482e-16 -3.4142213517e-02 5.6169384415e-01 2.8666557252e-02 1.3561195331e-16 9.5892631185e-18 -4 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-0.0000000000000000000000000e+00 (Occupations) -3.4142213517e-02 5.6169384415e-01 2.8666557252e-02 1.5627070408e-16 1.1612937482e-16 -3.4142213517e-02 5.6169384415e-01 2.8666557252e-02 1.3561195331e-16 9.5892631185e-18 -4 (band) -2.0320125400847319774300104e+00 (Ry) -0.0000000000000000000000000e+00 (Occupations) -1.2982560618e+00 9.4106968744e-01 6.1143583403e-01 9.6695329277e-16 1.9176706169e-16 -1.2982560618e+00 9.4106968744e-01 6.1143583403e-01 2.6464519526e-16 7.2163201185e-17 +2.03201252e+00 (Ry) +0.00000000e+00 (Occupations) +1.2982560700e+00 9.4106970700e-01 6.1143581900e-01 2.6501593752e-16 1.2652549400e-16 +1.2982560700e+00 9.4106970700e-01 6.1143581900e-01 9.0299603634e-16 2.2801054100e-17 diff --git a/tests/03_NAO_multik/scf_pp_gth/result.ref b/tests/03_NAO_multik/scf_pp_gth/result.ref index 5c169d6ef67..49eeb3963c8 100644 --- a/tests/03_NAO_multik/scf_pp_gth/result.ref +++ b/tests/03_NAO_multik/scf_pp_gth/result.ref @@ -1,5 +1,5 @@ -etotref -211.6088914359056901 -etotperatomref -105.8044457180 +etotref -211.6088923418504 +etotperatomref -105.8044461709 totalforceref 0.143706 totalstressref 369.626052 totaltimeref 2.31 diff --git a/tests/03_NAO_multik/scf_pp_sg15/result.ref b/tests/03_NAO_multik/scf_pp_sg15/result.ref index e0ed5eaa6ee..516440ceffe 100644 --- a/tests/03_NAO_multik/scf_pp_sg15/result.ref +++ b/tests/03_NAO_multik/scf_pp_sg15/result.ref @@ -1,5 +1,5 @@ -etotref -196.6219104988160 -etotperatomref -98.3109552494 +etotref -196.6219115052224 +etotperatomref -98.31095575259999 pointgroupref T_d spacegroupref O_h nksibzref 1 diff --git a/tests/03_NAO_multik/scf_pp_upf1/result.ref b/tests/03_NAO_multik/scf_pp_upf1/result.ref index 53c1041e994..edf35bd077c 100644 --- a/tests/03_NAO_multik/scf_pp_upf1/result.ref +++ b/tests/03_NAO_multik/scf_pp_upf1/result.ref @@ -1,5 +1,5 @@ -etotref -212.4543800201861 -etotperatomref -106.2271900101 +etotref -212.4543804673938 +etotperatomref -106.2271902337 totalforceref 2.047978 pointgroupref C_1h spacegroupref C_2h diff --git a/tests/03_NAO_multik/scf_pp_upf201/result.ref b/tests/03_NAO_multik/scf_pp_upf201/result.ref index 1c9aa03f3fd..c827bb533c8 100644 --- a/tests/03_NAO_multik/scf_pp_upf201/result.ref +++ b/tests/03_NAO_multik/scf_pp_upf201/result.ref @@ -1,5 +1,5 @@ -etotref -260.6918596864402 -etotperatomref -130.3459298432 +etotref -260.6918605159674 +etotperatomref -130.345930258 pointgroupref T_d spacegroupref O_h nksibzref 3 diff --git a/tests/03_NAO_multik/scf_smallg_spin1/result.ref b/tests/03_NAO_multik/scf_smallg_spin1/result.ref index 2d65aa2c6df..268b79d9cae 100644 --- a/tests/03_NAO_multik/scf_smallg_spin1/result.ref +++ b/tests/03_NAO_multik/scf_smallg_spin1/result.ref @@ -1,6 +1,6 @@ -etotref -414.6364868675678963 -etotperatomref -138.2121622892 -totalforceref 808.357381 +etotref -414.6365269988578 +etotperatomref -138.2121756663 +totalforceref 808.35412 totalstressref 2122.089608 pointgroupref C_2v spacegroupref C_2v diff --git a/tests/03_NAO_multik/scf_smallg_spin2/result.ref b/tests/03_NAO_multik/scf_smallg_spin2/result.ref index 5b721c12b46..c06620175fd 100644 --- a/tests/03_NAO_multik/scf_smallg_spin2/result.ref +++ b/tests/03_NAO_multik/scf_smallg_spin2/result.ref @@ -1,6 +1,6 @@ -etotref -414.5699897302343970 -etotperatomref -138.1899965767 -totalforceref 808.472011 +etotref -414.5700298263274 +etotperatomref -138.1900099421 +totalforceref 808.468747 totalstressref 2130.295960 pointgroupref C_2v spacegroupref C_2v diff --git a/tests/03_NAO_multik/scf_symm_prec/result.ref b/tests/03_NAO_multik/scf_symm_prec/result.ref index dce80e22938..2db138bbb9e 100644 --- a/tests/03_NAO_multik/scf_symm_prec/result.ref +++ b/tests/03_NAO_multik/scf_symm_prec/result.ref @@ -1,7 +1,7 @@ -etotref -23542.3282006428744353 -etotperatomref -1569.4885467095 -totalforceref 685.072329 -totalstressref 829.696556 +etotref -23542.32898352843 +etotperatomref -1569.4885989019 +totalforceref 685.072445 +totalstressref 829.6907660000001 pointgroupref C_1h spacegroupref D_3h nksibzref 4 diff --git a/tests/03_NAO_multik/scf_u_ramp/result.ref b/tests/03_NAO_multik/scf_u_ramp/result.ref index ca69bddb25b..a8537d8c651 100644 --- a/tests/03_NAO_multik/scf_u_ramp/result.ref +++ b/tests/03_NAO_multik/scf_u_ramp/result.ref @@ -1,5 +1,5 @@ -etotref -3376.2723454300949015 -etotperatomref -1688.1361727150 -totalforceref 36.032716 -totalstressref 12211.003182 +etotref -3376.272419583987 +etotperatomref -1688.136209792 +totalforceref 36.033672 +totalstressref 12210.97882 totaltimeref 2.21 diff --git a/tests/03_NAO_multik/scf_u_spin1/result.ref b/tests/03_NAO_multik/scf_u_spin1/result.ref index dfb3f5b4932..2be3d73eb59 100644 --- a/tests/03_NAO_multik/scf_u_spin1/result.ref +++ b/tests/03_NAO_multik/scf_u_spin1/result.ref @@ -1,5 +1,5 @@ -etotref -5909.5419790928954171 -etotperatomref -1969.8473263643 -totalforceref 955.111630 -totalstressref 46844.260877 +etotref -5909.54204585347 +etotperatomref -1969.8473486178 +totalforceref 955.11906 +totalstressref 46844.241582 totaltimeref 1.25 diff --git a/tests/03_NAO_multik/scf_u_spin2/result.ref b/tests/03_NAO_multik/scf_u_spin2/result.ref index a762a4c4ab2..c89c33333b6 100644 --- a/tests/03_NAO_multik/scf_u_spin2/result.ref +++ b/tests/03_NAO_multik/scf_u_spin2/result.ref @@ -1,5 +1,5 @@ -etotref -7661.7030524582096405 -etotperatomref -1915.4257631146 -totalforceref 24.663512 -totalstressref 7359.638478 +etotref -7661.703193967509 +etotperatomref -1915.4257984919 +totalforceref 24.664192 +totalstressref 7359.670334 totaltimeref 27.05 diff --git a/tests/03_NAO_multik/scf_u_spin4/result.ref b/tests/03_NAO_multik/scf_u_spin4/result.ref index bdf978fbbe7..059d47568fa 100644 --- a/tests/03_NAO_multik/scf_u_spin4/result.ref +++ b/tests/03_NAO_multik/scf_u_spin4/result.ref @@ -1,5 +1,5 @@ -etotref -6789.2816406266510967 -etotperatomref -3394.6408203133 -totalforceref 11.331534 -totalstressref 4697.832232 +etotref -6789.281732448594 +etotperatomref -3394.6408662243 +totalforceref 11.331848 +totalstressref 4697.840104 totaltimeref 9.71 diff --git a/tests/03_NAO_multik/scf_vdw3abc/result.ref b/tests/03_NAO_multik/scf_vdw3abc/result.ref index bfaae508e9c..b1829b1ab37 100644 --- a/tests/03_NAO_multik/scf_vdw3abc/result.ref +++ b/tests/03_NAO_multik/scf_vdw3abc/result.ref @@ -1,5 +1,5 @@ -etotref -447.1929645418527457 -etotperatomref -149.0643215140 -totalforceref 11.861382 +etotref -447.1929972210643 +etotperatomref -149.064332407 +totalforceref 11.85933 totalstressref 40.060404 totaltimeref 1.49 diff --git a/tests/12_NAO_Gamma_GPU/001_NO_BiSeCuO_GPU/result.ref b/tests/12_NAO_Gamma_GPU/001_NO_BiSeCuO_GPU/result.ref index 6aeed1c2520..141a24dcf65 100644 --- a/tests/12_NAO_Gamma_GPU/001_NO_BiSeCuO_GPU/result.ref +++ b/tests/12_NAO_Gamma_GPU/001_NO_BiSeCuO_GPU/result.ref @@ -1,5 +1,5 @@ -etotref -15010.5138522188426577 -etotperatomref -1876.3142315274 +etotref -15010.51399822323 +etotperatomref -1876.3142497779 totalforceref 7.876160 totalstressref 687.989082 pointgroupref C_2h diff --git a/tests/12_NAO_Gamma_GPU/002_NO_H2O_GPU/result.ref b/tests/12_NAO_Gamma_GPU/002_NO_H2O_GPU/result.ref index 30aff70bc59..27fb1436e0d 100644 --- a/tests/12_NAO_Gamma_GPU/002_NO_H2O_GPU/result.ref +++ b/tests/12_NAO_Gamma_GPU/002_NO_H2O_GPU/result.ref @@ -1,5 +1,5 @@ -etotref -466.4707274464855118 -etotperatomref -155.4902424822 +etotref -466.4707304668941 +etotperatomref -155.490243489 totalforceref 6.416124 totalstressref 14.717452 totaltimeref 8.75 diff --git a/tests/12_NAO_Gamma_GPU/003_NO_H2_DZP_GPU/result.ref b/tests/12_NAO_Gamma_GPU/003_NO_H2_DZP_GPU/result.ref index 66d77b9b62a..109508d2897 100644 --- a/tests/12_NAO_Gamma_GPU/003_NO_H2_DZP_GPU/result.ref +++ b/tests/12_NAO_Gamma_GPU/003_NO_H2_DZP_GPU/result.ref @@ -1,4 +1,4 @@ -etotref -29.8971789774787098 +etotref -29.89717908983967 etotperatomref -14.9485894887 totalforceref 8.433242 totalstressref 94.560210 diff --git a/tests/12_NAO_Gamma_GPU/005_NO_H2_SZ_GPU/result.ref b/tests/12_NAO_Gamma_GPU/005_NO_H2_SZ_GPU/result.ref index 702b51c84f4..4f7e2592a98 100644 --- a/tests/12_NAO_Gamma_GPU/005_NO_H2_SZ_GPU/result.ref +++ b/tests/12_NAO_Gamma_GPU/005_NO_H2_SZ_GPU/result.ref @@ -1,4 +1,4 @@ -etotref -29.7733318630435235 +etotref -29.77333169808468 etotperatomref -14.8866659315 totalforceref 9.449556 totalstressref 103.659281 diff --git a/tests/12_NAO_Gamma_GPU/006_NO_H2_SZ_S2_GPU/result.ref b/tests/12_NAO_Gamma_GPU/006_NO_H2_SZ_S2_GPU/result.ref index 7e7d1d2ac49..5d0e138a9a5 100644 --- a/tests/12_NAO_Gamma_GPU/006_NO_H2_SZ_S2_GPU/result.ref +++ b/tests/12_NAO_Gamma_GPU/006_NO_H2_SZ_S2_GPU/result.ref @@ -1,4 +1,4 @@ -etotref -29.7733486676083210 +etotref -29.7733485028158 etotperatomref -14.8866743338 totalforceref 9.449540 totalstressref 103.663285 diff --git a/tests/12_NAO_Gamma_GPU/009_NO_Si2_DZP_GPU/result.ref b/tests/12_NAO_Gamma_GPU/009_NO_Si2_DZP_GPU/result.ref index 206c2d5097e..c52e8dfabd7 100644 --- a/tests/12_NAO_Gamma_GPU/009_NO_Si2_DZP_GPU/result.ref +++ b/tests/12_NAO_Gamma_GPU/009_NO_Si2_DZP_GPU/result.ref @@ -1,5 +1,5 @@ -etotref -196.6221723701324322 -etotperatomref -98.3110861851 +etotref -196.6221749980202 +etotperatomref -98.311087499 totalforceref 0.000000 totalstressref 1380.541062 pointgroupref T_d diff --git a/tests/12_NAO_Gamma_GPU/010_NO_Si2_DZP_NEQ_GPU/result.ref b/tests/12_NAO_Gamma_GPU/010_NO_Si2_DZP_NEQ_GPU/result.ref index 1a9c186e92b..d4f3db8467c 100644 --- a/tests/12_NAO_Gamma_GPU/010_NO_Si2_DZP_NEQ_GPU/result.ref +++ b/tests/12_NAO_Gamma_GPU/010_NO_Si2_DZP_NEQ_GPU/result.ref @@ -1,5 +1,5 @@ -etotref -200.9596900406574775 -etotperatomref -100.4798450203 +etotref -200.9596887946762 +etotperatomref -100.4798443973 totalforceref 143.738992 totalstressref 18521.013103 pointgroupref C_1 diff --git a/tests/12_NAO_Gamma_GPU/011_NO_Si2_DZP_NEQ_S2_GPU/result.ref b/tests/12_NAO_Gamma_GPU/011_NO_Si2_DZP_NEQ_S2_GPU/result.ref index b4a213a7f21..76268642e7a 100644 --- a/tests/12_NAO_Gamma_GPU/011_NO_Si2_DZP_NEQ_S2_GPU/result.ref +++ b/tests/12_NAO_Gamma_GPU/011_NO_Si2_DZP_NEQ_S2_GPU/result.ref @@ -1,5 +1,5 @@ -etotref -200.9596872554638480 -etotperatomref -100.4798436277 +etotref -200.9596860094816 +etotperatomref -100.4798430047 totalforceref 143.738990 totalstressref 18521.013099 pointgroupref C_1 diff --git a/tests/12_NAO_Gamma_GPU/012_NO_Si2_DZP_S2_GPU/result.ref b/tests/12_NAO_Gamma_GPU/012_NO_Si2_DZP_S2_GPU/result.ref index f8a3bf62d67..379f5c1bfba 100644 --- a/tests/12_NAO_Gamma_GPU/012_NO_Si2_DZP_S2_GPU/result.ref +++ b/tests/12_NAO_Gamma_GPU/012_NO_Si2_DZP_S2_GPU/result.ref @@ -1,5 +1,5 @@ -etotref -196.6221677973298654 -etotperatomref -98.3110838987 +etotref -196.6221704252131 +etotperatomref -98.31108521260001 totalforceref 0.000000 totalstressref 1380.541365 pointgroupref T_d diff --git a/tests/12_NAO_Gamma_GPU/013_NO_Si2_TZDP_GPU/result.ref b/tests/12_NAO_Gamma_GPU/013_NO_Si2_TZDP_GPU/result.ref index b5172142464..c32e77221a0 100644 --- a/tests/12_NAO_Gamma_GPU/013_NO_Si2_TZDP_GPU/result.ref +++ b/tests/12_NAO_Gamma_GPU/013_NO_Si2_TZDP_GPU/result.ref @@ -1,5 +1,5 @@ -etotref -197.1470579143303610 -etotperatomref -98.5735289572 +etotref -197.1470601640669 +etotperatomref -98.573530082 totalforceref 0.000000 totalstressref 1377.912180 pointgroupref T_d diff --git a/tests/12_NAO_Gamma_GPU/014_NO_Si2_TZDP_NEQ_GPU/result.ref b/tests/12_NAO_Gamma_GPU/014_NO_Si2_TZDP_NEQ_GPU/result.ref index 4ba15bc604a..a755ef995d4 100644 --- a/tests/12_NAO_Gamma_GPU/014_NO_Si2_TZDP_NEQ_GPU/result.ref +++ b/tests/12_NAO_Gamma_GPU/014_NO_Si2_TZDP_NEQ_GPU/result.ref @@ -1,5 +1,5 @@ -etotref -202.0113293338656604 -etotperatomref -101.0056646669 +etotref -202.011329888917 +etotperatomref -101.0056649445 totalforceref 154.397454 totalstressref 8606.355128 pointgroupref C_1 diff --git a/tests/12_NAO_Gamma_GPU/015_NO_Si2_TZDP_NEQ_S2_GPU/result.ref b/tests/12_NAO_Gamma_GPU/015_NO_Si2_TZDP_NEQ_S2_GPU/result.ref index a0857f8416c..cec2102576d 100644 --- a/tests/12_NAO_Gamma_GPU/015_NO_Si2_TZDP_NEQ_S2_GPU/result.ref +++ b/tests/12_NAO_Gamma_GPU/015_NO_Si2_TZDP_NEQ_S2_GPU/result.ref @@ -1,5 +1,5 @@ -etotref -202.0113267424063963 -etotperatomref -101.0056633712 +etotref -202.0113272974585 +etotperatomref -101.0056636487 totalforceref 154.397456 totalstressref 8606.356131 pointgroupref C_1 diff --git a/tests/12_NAO_Gamma_GPU/016_NO_Si2_TZDP_S2_GPU/result.ref b/tests/12_NAO_Gamma_GPU/016_NO_Si2_TZDP_S2_GPU/result.ref index d0c5e0a4d9c..4bffa05d77f 100644 --- a/tests/12_NAO_Gamma_GPU/016_NO_Si2_TZDP_S2_GPU/result.ref +++ b/tests/12_NAO_Gamma_GPU/016_NO_Si2_TZDP_S2_GPU/result.ref @@ -1,5 +1,5 @@ -etotref -197.1470535849873045 -etotperatomref -98.5735267925 +etotref -197.1470558347231 +etotperatomref -98.5735279174 totalforceref 0.000000 totalstressref 1377.912414 pointgroupref T_d diff --git a/tests/13_NAO_multik_GPU/001_NO_KP_BiSeCuO_GPU/result.ref b/tests/13_NAO_multik_GPU/001_NO_KP_BiSeCuO_GPU/result.ref index 9a14dea4a39..7a9453bcfe4 100644 --- a/tests/13_NAO_multik_GPU/001_NO_KP_BiSeCuO_GPU/result.ref +++ b/tests/13_NAO_multik_GPU/001_NO_KP_BiSeCuO_GPU/result.ref @@ -1,5 +1,5 @@ -etotref -15010.5138522188190109 -etotperatomref -1876.3142315274 +etotref -15010.51399822324 +etotperatomref -1876.3142497779 totalforceref 7.876168 totalstressref 687.989082 pointgroupref C_2h diff --git a/tests/13_NAO_multik_GPU/002_NO_KP_Si2_DZP_NEQ_S2_GPU/result.ref b/tests/13_NAO_multik_GPU/002_NO_KP_Si2_DZP_NEQ_S2_GPU/result.ref index 79f41b0f90f..de72f40d377 100644 --- a/tests/13_NAO_multik_GPU/002_NO_KP_Si2_DZP_NEQ_S2_GPU/result.ref +++ b/tests/13_NAO_multik_GPU/002_NO_KP_Si2_DZP_NEQ_S2_GPU/result.ref @@ -1,5 +1,5 @@ -etotref -200.9596872554589311 -etotperatomref -100.4798436277 +etotref -200.9596860094819 +etotperatomref -100.4798430047 totalforceref 143.738984 totalstressref 18521.013099 pointgroupref C_1 diff --git a/tests/13_NAO_multik_GPU/003_NO_KP_Si2_TZDP_S2_GPU/result.ref b/tests/13_NAO_multik_GPU/003_NO_KP_Si2_TZDP_S2_GPU/result.ref index 9c8b22d0521..b5ff05520ce 100644 --- a/tests/13_NAO_multik_GPU/003_NO_KP_Si2_TZDP_S2_GPU/result.ref +++ b/tests/13_NAO_multik_GPU/003_NO_KP_Si2_TZDP_S2_GPU/result.ref @@ -1,5 +1,5 @@ -etotref -197.1470535849854855 -etotperatomref -98.5735267925 +etotref -197.1470558347229 +etotperatomref -98.5735279174 totalforceref 0.000000 totalstressref 1377.912414 pointgroupref T_d From 8faa5d22a6f2ab799bdebea8b233abdff0fc4c7a Mon Sep 17 00:00:00 2001 From: Chen Chengbing <1747193328@qq.com> Date: Sat, 10 Oct 2026 19:57:22 +0800 Subject: [PATCH 4/7] test: refresh newly enabled spin-2 H(R) references --- .../scf_out_hsr_spin2/hrs1_nao.csr.ref | 178 +++++++++--------- .../scf_out_hsr_spin2/hrs2_nao.csr.ref | 178 +++++++++--------- .../scf_out_hsr_spin2/result.ref | 4 +- 3 files changed, 180 insertions(+), 180 deletions(-) diff --git a/tests/03_NAO_multik/scf_out_hsr_spin2/hrs1_nao.csr.ref b/tests/03_NAO_multik/scf_out_hsr_spin2/hrs1_nao.csr.ref index de17e412592..36df5701d86 100644 --- a/tests/03_NAO_multik/scf_out_hsr_spin2/hrs1_nao.csr.ref +++ b/tests/03_NAO_multik/scf_out_hsr_spin2/hrs1_nao.csr.ref @@ -27,14 +27,14 @@ -1 0 0 48 # CSR values - -1.11792e-04 7.16241e-04 -3.82452e-06 -7.16241e-04 -3.37629e-02 8.00872e-03 - 8.00872e-03 -8.00872e-03 -7.16241e-04 2.12235e-03 -2.46427e-05 -2.57041e-03 - -5.50669e-03 -1.91945e-03 -1.96652e-02 1.96652e-02 -3.82452e-06 2.46427e-05 - -4.45692e-04 -2.46427e-05 -5.50669e-03 -1.96652e-02 -1.91945e-03 1.96652e-02 - 7.16241e-04 -2.57041e-03 2.46427e-05 2.12235e-03 5.50669e-03 1.96652e-02 - 1.96652e-02 -1.91945e-03 -1.12382e-04 7.21513e-04 3.79778e-06 -7.21513e-04 - -7.21513e-04 2.16956e-03 2.43147e-05 -2.61966e-03 3.79778e-06 -2.43147e-05 - -4.48512e-04 2.43147e-05 7.21513e-04 -2.61966e-03 -2.43147e-05 2.16956e-03 + -1.11792e-04 7.16241e-04 -3.82456e-06 -7.16241e-04 -3.37630e-02 8.00875e-03 + 8.00875e-03 -8.00875e-03 -7.16241e-04 2.12235e-03 -2.46430e-05 -2.57041e-03 + -5.50671e-03 -1.91948e-03 -1.96653e-02 1.96653e-02 -3.82456e-06 2.46430e-05 + -4.45692e-04 -2.46430e-05 -5.50671e-03 -1.96653e-02 -1.91948e-03 1.96653e-02 + 7.16241e-04 -2.57041e-03 2.46430e-05 2.12235e-03 5.50671e-03 1.96653e-02 + 1.96653e-02 -1.91948e-03 -1.12382e-04 7.21513e-04 3.79782e-06 -7.21513e-04 + -7.21513e-04 2.16956e-03 2.43151e-05 -2.61966e-03 3.79782e-06 -2.43151e-05 + -4.48512e-04 2.43151e-05 7.21513e-04 -2.61966e-03 -2.43151e-05 2.16956e-03 # CSR column indices 0 1 2 3 4 5 6 7 0 1 2 3 4 5 6 7 0 1 2 3 4 5 6 7 0 1 2 3 4 5 6 7 @@ -44,12 +44,12 @@ -1 0 1 32 # CSR values - -1.11792e-04 7.16241e-04 7.16241e-04 3.82452e-06 -7.16241e-04 2.12235e-03 - 2.57041e-03 2.46427e-05 -7.16241e-04 2.57041e-03 2.12235e-03 2.46427e-05 - 3.82452e-06 -2.46427e-05 -2.46427e-05 -4.45692e-04 -1.12382e-04 7.21513e-04 - 7.21513e-04 -3.79778e-06 -7.21513e-04 2.16956e-03 2.61966e-03 -2.43147e-05 - -7.21513e-04 2.61966e-03 2.16956e-03 -2.43147e-05 -3.79778e-06 2.43147e-05 - 2.43147e-05 -4.48512e-04 + -1.11792e-04 7.16241e-04 7.16241e-04 3.82456e-06 -7.16241e-04 2.12235e-03 + 2.57041e-03 2.46430e-05 -7.16241e-04 2.57041e-03 2.12235e-03 2.46430e-05 + 3.82456e-06 -2.46430e-05 -2.46430e-05 -4.45692e-04 -1.12382e-04 7.21513e-04 + 7.21513e-04 -3.79782e-06 -7.21513e-04 2.16956e-03 2.61966e-03 -2.43151e-05 + -7.21513e-04 2.61966e-03 2.16956e-03 -2.43151e-05 -3.79782e-06 2.43151e-05 + 2.43151e-05 -4.48512e-04 # CSR column indices 0 1 2 3 0 1 2 3 0 1 2 3 0 1 2 3 4 5 6 7 4 5 6 7 4 5 6 7 4 5 6 7 @@ -58,11 +58,11 @@ -1 1 0 32 # CSR values - -1.11792e-04 -3.82452e-06 7.16241e-04 -7.16241e-04 -3.82452e-06 -4.45692e-04 - 2.46427e-05 -2.46427e-05 -7.16241e-04 -2.46427e-05 2.12235e-03 -2.57041e-03 - 7.16241e-04 2.46427e-05 -2.57041e-03 2.12235e-03 -1.12382e-04 3.79778e-06 - 7.21513e-04 -7.21513e-04 3.79778e-06 -4.48512e-04 -2.43147e-05 2.43147e-05 - -7.21513e-04 2.43147e-05 2.16956e-03 -2.61966e-03 7.21513e-04 -2.43147e-05 + -1.11792e-04 -3.82456e-06 7.16241e-04 -7.16241e-04 -3.82456e-06 -4.45692e-04 + 2.46430e-05 -2.46430e-05 -7.16241e-04 -2.46430e-05 2.12235e-03 -2.57041e-03 + 7.16241e-04 2.46430e-05 -2.57041e-03 2.12235e-03 -1.12382e-04 3.79782e-06 + 7.21513e-04 -7.21513e-04 3.79782e-06 -4.48512e-04 -2.43151e-05 2.43151e-05 + -7.21513e-04 2.43151e-05 2.16956e-03 -2.61966e-03 7.21513e-04 -2.43151e-05 -2.61966e-03 2.16956e-03 # CSR column indices 0 1 2 3 0 1 2 3 0 1 2 3 0 1 2 3 @@ -72,14 +72,14 @@ 0 -1 0 48 # CSR values - -1.11792e-04 7.16241e-04 -7.16241e-04 -3.82452e-06 -3.37629e-02 8.00872e-03 - -8.00872e-03 8.00872e-03 -7.16241e-04 2.12235e-03 -2.57041e-03 -2.46427e-05 - -5.50669e-03 -1.91945e-03 1.96652e-02 -1.96652e-02 7.16241e-04 -2.57041e-03 - 2.12235e-03 2.46427e-05 5.50669e-03 1.96652e-02 -1.91945e-03 1.96652e-02 - -3.82452e-06 2.46427e-05 -2.46427e-05 -4.45692e-04 -5.50669e-03 -1.96652e-02 - 1.96652e-02 -1.91945e-03 -1.12382e-04 7.21513e-04 -7.21513e-04 3.79778e-06 - -7.21513e-04 2.16956e-03 -2.61966e-03 2.43147e-05 7.21513e-04 -2.61966e-03 - 2.16956e-03 -2.43147e-05 3.79778e-06 -2.43147e-05 2.43147e-05 -4.48512e-04 + -1.11792e-04 7.16241e-04 -7.16241e-04 -3.82456e-06 -3.37630e-02 8.00875e-03 + -8.00875e-03 8.00875e-03 -7.16241e-04 2.12235e-03 -2.57041e-03 -2.46430e-05 + -5.50671e-03 -1.91948e-03 1.96653e-02 -1.96653e-02 7.16241e-04 -2.57041e-03 + 2.12235e-03 2.46430e-05 5.50671e-03 1.96653e-02 -1.91948e-03 1.96653e-02 + -3.82456e-06 2.46430e-05 -2.46430e-05 -4.45692e-04 -5.50671e-03 -1.96653e-02 + 1.96653e-02 -1.91948e-03 -1.12382e-04 7.21513e-04 -7.21513e-04 3.79782e-06 + -7.21513e-04 2.16956e-03 -2.61966e-03 2.43151e-05 7.21513e-04 -2.61966e-03 + 2.16956e-03 -2.43151e-05 3.79782e-06 -2.43151e-05 2.43151e-05 -4.48512e-04 # CSR column indices 0 1 2 3 4 5 6 7 0 1 2 3 4 5 6 7 0 1 2 3 4 5 6 7 0 1 2 3 4 5 6 7 @@ -89,12 +89,12 @@ 0 -1 1 32 # CSR values - -1.11792e-04 7.16241e-04 3.82452e-06 7.16241e-04 -7.16241e-04 2.12235e-03 - 2.46427e-05 2.57041e-03 3.82452e-06 -2.46427e-05 -4.45692e-04 -2.46427e-05 - -7.16241e-04 2.57041e-03 2.46427e-05 2.12235e-03 -1.12382e-04 7.21513e-04 - -3.79778e-06 7.21513e-04 -7.21513e-04 2.16956e-03 -2.43147e-05 2.61966e-03 - -3.79778e-06 2.43147e-05 -4.48512e-04 2.43147e-05 -7.21513e-04 2.61966e-03 - -2.43147e-05 2.16956e-03 + -1.11792e-04 7.16241e-04 3.82456e-06 7.16241e-04 -7.16241e-04 2.12235e-03 + 2.46430e-05 2.57041e-03 3.82456e-06 -2.46430e-05 -4.45692e-04 -2.46430e-05 + -7.16241e-04 2.57041e-03 2.46430e-05 2.12235e-03 -1.12382e-04 7.21513e-04 + -3.79782e-06 7.21513e-04 -7.21513e-04 2.16956e-03 -2.43151e-05 2.61966e-03 + -3.79782e-06 2.43151e-05 -4.48512e-04 2.43151e-05 -7.21513e-04 2.61966e-03 + -2.43151e-05 2.16956e-03 # CSR column indices 0 1 2 3 0 1 2 3 0 1 2 3 0 1 2 3 4 5 6 7 4 5 6 7 4 5 6 7 4 5 6 7 @@ -103,14 +103,14 @@ 0 0 -1 48 # CSR values - -1.11792e-04 3.82452e-06 -7.16241e-04 -7.16241e-04 -3.37629e-02 -8.00872e-03 - -8.00872e-03 -8.00872e-03 3.82452e-06 -4.45692e-04 2.46427e-05 2.46427e-05 - 5.50669e-03 -1.91945e-03 -1.96652e-02 -1.96652e-02 7.16241e-04 -2.46427e-05 - 2.12235e-03 2.57041e-03 5.50669e-03 -1.96652e-02 -1.91945e-03 -1.96652e-02 - 7.16241e-04 -2.46427e-05 2.57041e-03 2.12235e-03 5.50669e-03 -1.96652e-02 - -1.96652e-02 -1.91945e-03 -1.12382e-04 -3.79778e-06 -7.21513e-04 -7.21513e-04 - -3.79778e-06 -4.48512e-04 -2.43147e-05 -2.43147e-05 7.21513e-04 2.43147e-05 - 2.16956e-03 2.61966e-03 7.21513e-04 2.43147e-05 2.61966e-03 2.16956e-03 + -1.11792e-04 3.82456e-06 -7.16241e-04 -7.16241e-04 -3.37630e-02 -8.00875e-03 + -8.00875e-03 -8.00875e-03 3.82456e-06 -4.45692e-04 2.46430e-05 2.46430e-05 + 5.50671e-03 -1.91948e-03 -1.96653e-02 -1.96653e-02 7.16241e-04 -2.46430e-05 + 2.12235e-03 2.57041e-03 5.50671e-03 -1.96653e-02 -1.91948e-03 -1.96653e-02 + 7.16241e-04 -2.46430e-05 2.57041e-03 2.12235e-03 5.50671e-03 -1.96653e-02 + -1.96653e-02 -1.91948e-03 -1.12382e-04 -3.79782e-06 -7.21513e-04 -7.21513e-04 + -3.79782e-06 -4.48512e-04 -2.43151e-05 -2.43151e-05 7.21513e-04 2.43151e-05 + 2.16956e-03 2.61966e-03 7.21513e-04 2.43151e-05 2.61966e-03 2.16956e-03 # CSR column indices 0 1 2 3 4 5 6 7 0 1 2 3 4 5 6 7 0 1 2 3 4 5 6 7 0 1 2 3 4 5 6 7 @@ -120,13 +120,13 @@ 0 0 0 40 # CSR values - -5.43126e-01 -3.37629e-02 -8.00872e-03 8.00872e-03 8.00872e-03 8.04017e-01 - 5.50669e-03 -1.91945e-03 1.96652e-02 1.96652e-02 8.04017e-01 -5.50669e-03 - 1.96652e-02 -1.91945e-03 -1.96652e-02 8.04017e-01 -5.50669e-03 1.96652e-02 - -1.96652e-02 -1.91945e-03 -3.37629e-02 5.50669e-03 -5.50669e-03 -5.50669e-03 - -4.69258e-01 -8.00872e-03 -1.91945e-03 1.96652e-02 1.96652e-02 8.75227e-01 - 8.00872e-03 1.96652e-02 -1.91945e-03 -1.96652e-02 8.75227e-01 8.00872e-03 - 1.96652e-02 -1.96652e-02 -1.91945e-03 8.75227e-01 + -5.43126e-01 -3.37630e-02 -8.00875e-03 8.00875e-03 8.00875e-03 8.04017e-01 + 5.50671e-03 -1.91948e-03 1.96653e-02 1.96653e-02 8.04017e-01 -5.50671e-03 + 1.96653e-02 -1.91948e-03 -1.96653e-02 8.04017e-01 -5.50671e-03 1.96653e-02 + -1.96653e-02 -1.91948e-03 -3.37630e-02 5.50671e-03 -5.50671e-03 -5.50671e-03 + -4.69258e-01 -8.00875e-03 -1.91948e-03 1.96653e-02 1.96653e-02 8.75227e-01 + 8.00875e-03 1.96653e-02 -1.91948e-03 -1.96653e-02 8.75227e-01 8.00875e-03 + 1.96653e-02 -1.96653e-02 -1.91948e-03 8.75227e-01 # CSR column indices 0 4 5 6 7 1 4 5 6 7 2 4 5 6 7 3 4 5 6 7 0 1 2 3 4 0 1 2 3 5 0 1 @@ -136,14 +136,14 @@ 0 0 1 48 # CSR values - -1.11792e-04 3.82452e-06 7.16241e-04 7.16241e-04 3.82452e-06 -4.45692e-04 - -2.46427e-05 -2.46427e-05 -7.16241e-04 2.46427e-05 2.12235e-03 2.57041e-03 - -7.16241e-04 2.46427e-05 2.57041e-03 2.12235e-03 -3.37629e-02 5.50669e-03 - 5.50669e-03 5.50669e-03 -1.12382e-04 -3.79778e-06 7.21513e-04 7.21513e-04 - -8.00872e-03 -1.91945e-03 -1.96652e-02 -1.96652e-02 -3.79778e-06 -4.48512e-04 - 2.43147e-05 2.43147e-05 -8.00872e-03 -1.96652e-02 -1.91945e-03 -1.96652e-02 - -7.21513e-04 -2.43147e-05 2.16956e-03 2.61966e-03 -8.00872e-03 -1.96652e-02 - -1.96652e-02 -1.91945e-03 -7.21513e-04 -2.43147e-05 2.61966e-03 2.16956e-03 + -1.11792e-04 3.82456e-06 7.16241e-04 7.16241e-04 3.82456e-06 -4.45692e-04 + -2.46430e-05 -2.46430e-05 -7.16241e-04 2.46430e-05 2.12235e-03 2.57041e-03 + -7.16241e-04 2.46430e-05 2.57041e-03 2.12235e-03 -3.37630e-02 5.50671e-03 + 5.50671e-03 5.50671e-03 -1.12382e-04 -3.79782e-06 7.21513e-04 7.21513e-04 + -8.00875e-03 -1.91948e-03 -1.96653e-02 -1.96653e-02 -3.79782e-06 -4.48512e-04 + 2.43151e-05 2.43151e-05 -8.00875e-03 -1.96653e-02 -1.91948e-03 -1.96653e-02 + -7.21513e-04 -2.43151e-05 2.16956e-03 2.61966e-03 -8.00875e-03 -1.96653e-02 + -1.96653e-02 -1.91948e-03 -7.21513e-04 -2.43151e-05 2.61966e-03 2.16956e-03 # CSR column indices 0 1 2 3 0 1 2 3 0 1 2 3 0 1 2 3 0 1 2 3 4 5 6 7 0 1 2 3 4 5 6 7 @@ -153,12 +153,12 @@ 0 1 -1 32 # CSR values - -1.11792e-04 -7.16241e-04 3.82452e-06 -7.16241e-04 7.16241e-04 2.12235e-03 - -2.46427e-05 2.57041e-03 3.82452e-06 2.46427e-05 -4.45692e-04 2.46427e-05 - 7.16241e-04 2.57041e-03 -2.46427e-05 2.12235e-03 -1.12382e-04 -7.21513e-04 - -3.79778e-06 -7.21513e-04 7.21513e-04 2.16956e-03 2.43147e-05 2.61966e-03 - -3.79778e-06 -2.43147e-05 -4.48512e-04 -2.43147e-05 7.21513e-04 2.61966e-03 - 2.43147e-05 2.16956e-03 + -1.11792e-04 -7.16241e-04 3.82456e-06 -7.16241e-04 7.16241e-04 2.12235e-03 + -2.46430e-05 2.57041e-03 3.82456e-06 2.46430e-05 -4.45692e-04 2.46430e-05 + 7.16241e-04 2.57041e-03 -2.46430e-05 2.12235e-03 -1.12382e-04 -7.21513e-04 + -3.79782e-06 -7.21513e-04 7.21513e-04 2.16956e-03 2.43151e-05 2.61966e-03 + -3.79782e-06 -2.43151e-05 -4.48512e-04 -2.43151e-05 7.21513e-04 2.61966e-03 + 2.43151e-05 2.16956e-03 # CSR column indices 0 1 2 3 0 1 2 3 0 1 2 3 0 1 2 3 4 5 6 7 4 5 6 7 4 5 6 7 4 5 6 7 @@ -167,14 +167,14 @@ 0 1 0 48 # CSR values - -1.11792e-04 -7.16241e-04 7.16241e-04 -3.82452e-06 7.16241e-04 2.12235e-03 - -2.57041e-03 2.46427e-05 -7.16241e-04 -2.57041e-03 2.12235e-03 -2.46427e-05 - -3.82452e-06 -2.46427e-05 2.46427e-05 -4.45692e-04 -3.37629e-02 -5.50669e-03 - 5.50669e-03 -5.50669e-03 -1.12382e-04 -7.21513e-04 7.21513e-04 3.79778e-06 - 8.00872e-03 -1.91945e-03 1.96652e-02 -1.96652e-02 7.21513e-04 2.16956e-03 - -2.61966e-03 -2.43147e-05 -8.00872e-03 1.96652e-02 -1.91945e-03 1.96652e-02 - -7.21513e-04 -2.61966e-03 2.16956e-03 2.43147e-05 8.00872e-03 -1.96652e-02 - 1.96652e-02 -1.91945e-03 3.79778e-06 2.43147e-05 -2.43147e-05 -4.48512e-04 + -1.11792e-04 -7.16241e-04 7.16241e-04 -3.82456e-06 7.16241e-04 2.12235e-03 + -2.57041e-03 2.46430e-05 -7.16241e-04 -2.57041e-03 2.12235e-03 -2.46430e-05 + -3.82456e-06 -2.46430e-05 2.46430e-05 -4.45692e-04 -3.37630e-02 -5.50671e-03 + 5.50671e-03 -5.50671e-03 -1.12382e-04 -7.21513e-04 7.21513e-04 3.79782e-06 + 8.00875e-03 -1.91948e-03 1.96653e-02 -1.96653e-02 7.21513e-04 2.16956e-03 + -2.61966e-03 -2.43151e-05 -8.00875e-03 1.96653e-02 -1.91948e-03 1.96653e-02 + -7.21513e-04 -2.61966e-03 2.16956e-03 2.43151e-05 8.00875e-03 -1.96653e-02 + 1.96653e-02 -1.91948e-03 3.79782e-06 2.43151e-05 -2.43151e-05 -4.48512e-04 # CSR column indices 0 1 2 3 0 1 2 3 0 1 2 3 0 1 2 3 0 1 2 3 4 5 6 7 0 1 2 3 4 5 6 7 @@ -184,11 +184,11 @@ 1 -1 0 32 # CSR values - -1.11792e-04 -3.82452e-06 -7.16241e-04 7.16241e-04 -3.82452e-06 -4.45692e-04 - -2.46427e-05 2.46427e-05 7.16241e-04 2.46427e-05 2.12235e-03 -2.57041e-03 - -7.16241e-04 -2.46427e-05 -2.57041e-03 2.12235e-03 -1.12382e-04 3.79778e-06 - -7.21513e-04 7.21513e-04 3.79778e-06 -4.48512e-04 2.43147e-05 -2.43147e-05 - 7.21513e-04 -2.43147e-05 2.16956e-03 -2.61966e-03 -7.21513e-04 2.43147e-05 + -1.11792e-04 -3.82456e-06 -7.16241e-04 7.16241e-04 -3.82456e-06 -4.45692e-04 + -2.46430e-05 2.46430e-05 7.16241e-04 2.46430e-05 2.12235e-03 -2.57041e-03 + -7.16241e-04 -2.46430e-05 -2.57041e-03 2.12235e-03 -1.12382e-04 3.79782e-06 + -7.21513e-04 7.21513e-04 3.79782e-06 -4.48512e-04 2.43151e-05 -2.43151e-05 + 7.21513e-04 -2.43151e-05 2.16956e-03 -2.61966e-03 -7.21513e-04 2.43151e-05 -2.61966e-03 2.16956e-03 # CSR column indices 0 1 2 3 0 1 2 3 0 1 2 3 0 1 2 3 @@ -198,12 +198,12 @@ 1 0 -1 32 # CSR values - -1.11792e-04 -7.16241e-04 -7.16241e-04 3.82452e-06 7.16241e-04 2.12235e-03 - 2.57041e-03 -2.46427e-05 7.16241e-04 2.57041e-03 2.12235e-03 -2.46427e-05 - 3.82452e-06 2.46427e-05 2.46427e-05 -4.45692e-04 -1.12382e-04 -7.21513e-04 - -7.21513e-04 -3.79778e-06 7.21513e-04 2.16956e-03 2.61966e-03 2.43147e-05 - 7.21513e-04 2.61966e-03 2.16956e-03 2.43147e-05 -3.79778e-06 -2.43147e-05 - -2.43147e-05 -4.48512e-04 + -1.11792e-04 -7.16241e-04 -7.16241e-04 3.82456e-06 7.16241e-04 2.12235e-03 + 2.57041e-03 -2.46430e-05 7.16241e-04 2.57041e-03 2.12235e-03 -2.46430e-05 + 3.82456e-06 2.46430e-05 2.46430e-05 -4.45692e-04 -1.12382e-04 -7.21513e-04 + -7.21513e-04 -3.79782e-06 7.21513e-04 2.16956e-03 2.61966e-03 2.43151e-05 + 7.21513e-04 2.61966e-03 2.16956e-03 2.43151e-05 -3.79782e-06 -2.43151e-05 + -2.43151e-05 -4.48512e-04 # CSR column indices 0 1 2 3 0 1 2 3 0 1 2 3 0 1 2 3 4 5 6 7 4 5 6 7 4 5 6 7 4 5 6 7 @@ -212,14 +212,14 @@ 1 0 0 48 # CSR values - -1.11792e-04 -7.16241e-04 -3.82452e-06 7.16241e-04 7.16241e-04 2.12235e-03 - 2.46427e-05 -2.57041e-03 -3.82452e-06 -2.46427e-05 -4.45692e-04 2.46427e-05 - -7.16241e-04 -2.57041e-03 -2.46427e-05 2.12235e-03 -3.37629e-02 -5.50669e-03 - -5.50669e-03 5.50669e-03 -1.12382e-04 -7.21513e-04 3.79778e-06 7.21513e-04 - 8.00872e-03 -1.91945e-03 -1.96652e-02 1.96652e-02 7.21513e-04 2.16956e-03 - -2.43147e-05 -2.61966e-03 8.00872e-03 -1.96652e-02 -1.91945e-03 1.96652e-02 - 3.79778e-06 2.43147e-05 -4.48512e-04 -2.43147e-05 -8.00872e-03 1.96652e-02 - 1.96652e-02 -1.91945e-03 -7.21513e-04 -2.61966e-03 2.43147e-05 2.16956e-03 + -1.11792e-04 -7.16241e-04 -3.82456e-06 7.16241e-04 7.16241e-04 2.12235e-03 + 2.46430e-05 -2.57041e-03 -3.82456e-06 -2.46430e-05 -4.45692e-04 2.46430e-05 + -7.16241e-04 -2.57041e-03 -2.46430e-05 2.12235e-03 -3.37630e-02 -5.50671e-03 + -5.50671e-03 5.50671e-03 -1.12382e-04 -7.21513e-04 3.79782e-06 7.21513e-04 + 8.00875e-03 -1.91948e-03 -1.96653e-02 1.96653e-02 7.21513e-04 2.16956e-03 + -2.43151e-05 -2.61966e-03 8.00875e-03 -1.96653e-02 -1.91948e-03 1.96653e-02 + 3.79782e-06 2.43151e-05 -4.48512e-04 -2.43151e-05 -8.00875e-03 1.96653e-02 + 1.96653e-02 -1.91948e-03 -7.21513e-04 -2.61966e-03 2.43151e-05 2.16956e-03 # CSR column indices 0 1 2 3 0 1 2 3 0 1 2 3 0 1 2 3 0 1 2 3 4 5 6 7 0 1 2 3 4 5 6 7 diff --git a/tests/03_NAO_multik/scf_out_hsr_spin2/hrs2_nao.csr.ref b/tests/03_NAO_multik/scf_out_hsr_spin2/hrs2_nao.csr.ref index d4aa39c5b68..b595eb9546d 100644 --- a/tests/03_NAO_multik/scf_out_hsr_spin2/hrs2_nao.csr.ref +++ b/tests/03_NAO_multik/scf_out_hsr_spin2/hrs2_nao.csr.ref @@ -27,14 +27,14 @@ -1 0 0 48 # CSR values - -1.12382e-04 7.21513e-04 -3.79778e-06 -7.21513e-04 -3.37629e-02 5.50669e-03 - 5.50669e-03 -5.50669e-03 -7.21513e-04 2.16956e-03 -2.43147e-05 -2.61966e-03 - -8.00872e-03 -1.91945e-03 -1.96652e-02 1.96652e-02 -3.79778e-06 2.43147e-05 - -4.48512e-04 -2.43147e-05 -8.00872e-03 -1.96652e-02 -1.91945e-03 1.96652e-02 - 7.21513e-04 -2.61966e-03 2.43147e-05 2.16956e-03 8.00872e-03 1.96652e-02 - 1.96652e-02 -1.91945e-03 -1.11792e-04 7.16241e-04 3.82452e-06 -7.16241e-04 - -7.16241e-04 2.12235e-03 2.46427e-05 -2.57041e-03 3.82452e-06 -2.46427e-05 - -4.45692e-04 2.46427e-05 7.16241e-04 -2.57041e-03 -2.46427e-05 2.12235e-03 + -1.12382e-04 7.21513e-04 -3.79782e-06 -7.21513e-04 -3.37630e-02 5.50671e-03 + 5.50671e-03 -5.50671e-03 -7.21513e-04 2.16956e-03 -2.43151e-05 -2.61966e-03 + -8.00875e-03 -1.91948e-03 -1.96653e-02 1.96653e-02 -3.79782e-06 2.43151e-05 + -4.48512e-04 -2.43151e-05 -8.00875e-03 -1.96653e-02 -1.91948e-03 1.96653e-02 + 7.21513e-04 -2.61966e-03 2.43151e-05 2.16956e-03 8.00875e-03 1.96653e-02 + 1.96653e-02 -1.91948e-03 -1.11792e-04 7.16241e-04 3.82456e-06 -7.16241e-04 + -7.16241e-04 2.12235e-03 2.46430e-05 -2.57041e-03 3.82456e-06 -2.46430e-05 + -4.45692e-04 2.46430e-05 7.16241e-04 -2.57041e-03 -2.46430e-05 2.12235e-03 # CSR column indices 0 1 2 3 4 5 6 7 0 1 2 3 4 5 6 7 0 1 2 3 4 5 6 7 0 1 2 3 4 5 6 7 @@ -44,12 +44,12 @@ -1 0 1 32 # CSR values - -1.12382e-04 7.21513e-04 7.21513e-04 3.79778e-06 -7.21513e-04 2.16956e-03 - 2.61966e-03 2.43147e-05 -7.21513e-04 2.61966e-03 2.16956e-03 2.43147e-05 - 3.79778e-06 -2.43147e-05 -2.43147e-05 -4.48512e-04 -1.11792e-04 7.16241e-04 - 7.16241e-04 -3.82452e-06 -7.16241e-04 2.12235e-03 2.57041e-03 -2.46427e-05 - -7.16241e-04 2.57041e-03 2.12235e-03 -2.46427e-05 -3.82452e-06 2.46427e-05 - 2.46427e-05 -4.45692e-04 + -1.12382e-04 7.21513e-04 7.21513e-04 3.79782e-06 -7.21513e-04 2.16956e-03 + 2.61966e-03 2.43151e-05 -7.21513e-04 2.61966e-03 2.16956e-03 2.43151e-05 + 3.79782e-06 -2.43151e-05 -2.43151e-05 -4.48512e-04 -1.11792e-04 7.16241e-04 + 7.16241e-04 -3.82456e-06 -7.16241e-04 2.12235e-03 2.57041e-03 -2.46430e-05 + -7.16241e-04 2.57041e-03 2.12235e-03 -2.46430e-05 -3.82456e-06 2.46430e-05 + 2.46430e-05 -4.45692e-04 # CSR column indices 0 1 2 3 0 1 2 3 0 1 2 3 0 1 2 3 4 5 6 7 4 5 6 7 4 5 6 7 4 5 6 7 @@ -58,11 +58,11 @@ -1 1 0 32 # CSR values - -1.12382e-04 -3.79778e-06 7.21513e-04 -7.21513e-04 -3.79778e-06 -4.48512e-04 - 2.43147e-05 -2.43147e-05 -7.21513e-04 -2.43147e-05 2.16956e-03 -2.61966e-03 - 7.21513e-04 2.43147e-05 -2.61966e-03 2.16956e-03 -1.11792e-04 3.82452e-06 - 7.16241e-04 -7.16241e-04 3.82452e-06 -4.45692e-04 -2.46427e-05 2.46427e-05 - -7.16241e-04 2.46427e-05 2.12235e-03 -2.57041e-03 7.16241e-04 -2.46427e-05 + -1.12382e-04 -3.79782e-06 7.21513e-04 -7.21513e-04 -3.79782e-06 -4.48512e-04 + 2.43151e-05 -2.43151e-05 -7.21513e-04 -2.43151e-05 2.16956e-03 -2.61966e-03 + 7.21513e-04 2.43151e-05 -2.61966e-03 2.16956e-03 -1.11792e-04 3.82456e-06 + 7.16241e-04 -7.16241e-04 3.82456e-06 -4.45692e-04 -2.46430e-05 2.46430e-05 + -7.16241e-04 2.46430e-05 2.12235e-03 -2.57041e-03 7.16241e-04 -2.46430e-05 -2.57041e-03 2.12235e-03 # CSR column indices 0 1 2 3 0 1 2 3 0 1 2 3 0 1 2 3 @@ -72,14 +72,14 @@ 0 -1 0 48 # CSR values - -1.12382e-04 7.21513e-04 -7.21513e-04 -3.79778e-06 -3.37629e-02 5.50669e-03 - -5.50669e-03 5.50669e-03 -7.21513e-04 2.16956e-03 -2.61966e-03 -2.43147e-05 - -8.00872e-03 -1.91945e-03 1.96652e-02 -1.96652e-02 7.21513e-04 -2.61966e-03 - 2.16956e-03 2.43147e-05 8.00872e-03 1.96652e-02 -1.91945e-03 1.96652e-02 - -3.79778e-06 2.43147e-05 -2.43147e-05 -4.48512e-04 -8.00872e-03 -1.96652e-02 - 1.96652e-02 -1.91945e-03 -1.11792e-04 7.16241e-04 -7.16241e-04 3.82452e-06 - -7.16241e-04 2.12235e-03 -2.57041e-03 2.46427e-05 7.16241e-04 -2.57041e-03 - 2.12235e-03 -2.46427e-05 3.82452e-06 -2.46427e-05 2.46427e-05 -4.45692e-04 + -1.12382e-04 7.21513e-04 -7.21513e-04 -3.79782e-06 -3.37630e-02 5.50671e-03 + -5.50671e-03 5.50671e-03 -7.21513e-04 2.16956e-03 -2.61966e-03 -2.43151e-05 + -8.00875e-03 -1.91948e-03 1.96653e-02 -1.96653e-02 7.21513e-04 -2.61966e-03 + 2.16956e-03 2.43151e-05 8.00875e-03 1.96653e-02 -1.91948e-03 1.96653e-02 + -3.79782e-06 2.43151e-05 -2.43151e-05 -4.48512e-04 -8.00875e-03 -1.96653e-02 + 1.96653e-02 -1.91948e-03 -1.11792e-04 7.16241e-04 -7.16241e-04 3.82456e-06 + -7.16241e-04 2.12235e-03 -2.57041e-03 2.46430e-05 7.16241e-04 -2.57041e-03 + 2.12235e-03 -2.46430e-05 3.82456e-06 -2.46430e-05 2.46430e-05 -4.45692e-04 # CSR column indices 0 1 2 3 4 5 6 7 0 1 2 3 4 5 6 7 0 1 2 3 4 5 6 7 0 1 2 3 4 5 6 7 @@ -89,12 +89,12 @@ 0 -1 1 32 # CSR values - -1.12382e-04 7.21513e-04 3.79778e-06 7.21513e-04 -7.21513e-04 2.16956e-03 - 2.43147e-05 2.61966e-03 3.79778e-06 -2.43147e-05 -4.48512e-04 -2.43147e-05 - -7.21513e-04 2.61966e-03 2.43147e-05 2.16956e-03 -1.11792e-04 7.16241e-04 - -3.82452e-06 7.16241e-04 -7.16241e-04 2.12235e-03 -2.46427e-05 2.57041e-03 - -3.82452e-06 2.46427e-05 -4.45692e-04 2.46427e-05 -7.16241e-04 2.57041e-03 - -2.46427e-05 2.12235e-03 + -1.12382e-04 7.21513e-04 3.79782e-06 7.21513e-04 -7.21513e-04 2.16956e-03 + 2.43151e-05 2.61966e-03 3.79782e-06 -2.43151e-05 -4.48512e-04 -2.43151e-05 + -7.21513e-04 2.61966e-03 2.43151e-05 2.16956e-03 -1.11792e-04 7.16241e-04 + -3.82456e-06 7.16241e-04 -7.16241e-04 2.12235e-03 -2.46430e-05 2.57041e-03 + -3.82456e-06 2.46430e-05 -4.45692e-04 2.46430e-05 -7.16241e-04 2.57041e-03 + -2.46430e-05 2.12235e-03 # CSR column indices 0 1 2 3 0 1 2 3 0 1 2 3 0 1 2 3 4 5 6 7 4 5 6 7 4 5 6 7 4 5 6 7 @@ -103,14 +103,14 @@ 0 0 -1 48 # CSR values - -1.12382e-04 3.79778e-06 -7.21513e-04 -7.21513e-04 -3.37629e-02 -5.50669e-03 - -5.50669e-03 -5.50669e-03 3.79778e-06 -4.48512e-04 2.43147e-05 2.43147e-05 - 8.00872e-03 -1.91945e-03 -1.96652e-02 -1.96652e-02 7.21513e-04 -2.43147e-05 - 2.16956e-03 2.61966e-03 8.00872e-03 -1.96652e-02 -1.91945e-03 -1.96652e-02 - 7.21513e-04 -2.43147e-05 2.61966e-03 2.16956e-03 8.00872e-03 -1.96652e-02 - -1.96652e-02 -1.91945e-03 -1.11792e-04 -3.82452e-06 -7.16241e-04 -7.16241e-04 - -3.82452e-06 -4.45692e-04 -2.46427e-05 -2.46427e-05 7.16241e-04 2.46427e-05 - 2.12235e-03 2.57041e-03 7.16241e-04 2.46427e-05 2.57041e-03 2.12235e-03 + -1.12382e-04 3.79782e-06 -7.21513e-04 -7.21513e-04 -3.37630e-02 -5.50671e-03 + -5.50671e-03 -5.50671e-03 3.79782e-06 -4.48512e-04 2.43151e-05 2.43151e-05 + 8.00875e-03 -1.91948e-03 -1.96653e-02 -1.96653e-02 7.21513e-04 -2.43151e-05 + 2.16956e-03 2.61966e-03 8.00875e-03 -1.96653e-02 -1.91948e-03 -1.96653e-02 + 7.21513e-04 -2.43151e-05 2.61966e-03 2.16956e-03 8.00875e-03 -1.96653e-02 + -1.96653e-02 -1.91948e-03 -1.11792e-04 -3.82456e-06 -7.16241e-04 -7.16241e-04 + -3.82456e-06 -4.45692e-04 -2.46430e-05 -2.46430e-05 7.16241e-04 2.46430e-05 + 2.12235e-03 2.57041e-03 7.16241e-04 2.46430e-05 2.57041e-03 2.12235e-03 # CSR column indices 0 1 2 3 4 5 6 7 0 1 2 3 4 5 6 7 0 1 2 3 4 5 6 7 0 1 2 3 4 5 6 7 @@ -120,13 +120,13 @@ 0 0 0 40 # CSR values - -4.69258e-01 -3.37629e-02 -5.50669e-03 5.50669e-03 5.50669e-03 8.75227e-01 - 8.00872e-03 -1.91945e-03 1.96652e-02 1.96652e-02 8.75227e-01 -8.00872e-03 - 1.96652e-02 -1.91945e-03 -1.96652e-02 8.75227e-01 -8.00872e-03 1.96652e-02 - -1.96652e-02 -1.91945e-03 -3.37629e-02 8.00872e-03 -8.00872e-03 -8.00872e-03 - -5.43126e-01 -5.50669e-03 -1.91945e-03 1.96652e-02 1.96652e-02 8.04017e-01 - 5.50669e-03 1.96652e-02 -1.91945e-03 -1.96652e-02 8.04017e-01 5.50669e-03 - 1.96652e-02 -1.96652e-02 -1.91945e-03 8.04017e-01 + -4.69258e-01 -3.37630e-02 -5.50671e-03 5.50671e-03 5.50671e-03 8.75227e-01 + 8.00875e-03 -1.91948e-03 1.96653e-02 1.96653e-02 8.75227e-01 -8.00875e-03 + 1.96653e-02 -1.91948e-03 -1.96653e-02 8.75227e-01 -8.00875e-03 1.96653e-02 + -1.96653e-02 -1.91948e-03 -3.37630e-02 8.00875e-03 -8.00875e-03 -8.00875e-03 + -5.43126e-01 -5.50671e-03 -1.91948e-03 1.96653e-02 1.96653e-02 8.04017e-01 + 5.50671e-03 1.96653e-02 -1.91948e-03 -1.96653e-02 8.04017e-01 5.50671e-03 + 1.96653e-02 -1.96653e-02 -1.91948e-03 8.04017e-01 # CSR column indices 0 4 5 6 7 1 4 5 6 7 2 4 5 6 7 3 4 5 6 7 0 1 2 3 4 0 1 2 3 5 0 1 @@ -136,14 +136,14 @@ 0 0 1 48 # CSR values - -1.12382e-04 3.79778e-06 7.21513e-04 7.21513e-04 3.79778e-06 -4.48512e-04 - -2.43147e-05 -2.43147e-05 -7.21513e-04 2.43147e-05 2.16956e-03 2.61966e-03 - -7.21513e-04 2.43147e-05 2.61966e-03 2.16956e-03 -3.37629e-02 8.00872e-03 - 8.00872e-03 8.00872e-03 -1.11792e-04 -3.82452e-06 7.16241e-04 7.16241e-04 - -5.50669e-03 -1.91945e-03 -1.96652e-02 -1.96652e-02 -3.82452e-06 -4.45692e-04 - 2.46427e-05 2.46427e-05 -5.50669e-03 -1.96652e-02 -1.91945e-03 -1.96652e-02 - -7.16241e-04 -2.46427e-05 2.12235e-03 2.57041e-03 -5.50669e-03 -1.96652e-02 - -1.96652e-02 -1.91945e-03 -7.16241e-04 -2.46427e-05 2.57041e-03 2.12235e-03 + -1.12382e-04 3.79782e-06 7.21513e-04 7.21513e-04 3.79782e-06 -4.48512e-04 + -2.43151e-05 -2.43151e-05 -7.21513e-04 2.43151e-05 2.16956e-03 2.61966e-03 + -7.21513e-04 2.43151e-05 2.61966e-03 2.16956e-03 -3.37630e-02 8.00875e-03 + 8.00875e-03 8.00875e-03 -1.11792e-04 -3.82456e-06 7.16241e-04 7.16241e-04 + -5.50671e-03 -1.91948e-03 -1.96653e-02 -1.96653e-02 -3.82456e-06 -4.45692e-04 + 2.46430e-05 2.46430e-05 -5.50671e-03 -1.96653e-02 -1.91948e-03 -1.96653e-02 + -7.16241e-04 -2.46430e-05 2.12235e-03 2.57041e-03 -5.50671e-03 -1.96653e-02 + -1.96653e-02 -1.91948e-03 -7.16241e-04 -2.46430e-05 2.57041e-03 2.12235e-03 # CSR column indices 0 1 2 3 0 1 2 3 0 1 2 3 0 1 2 3 0 1 2 3 4 5 6 7 0 1 2 3 4 5 6 7 @@ -153,12 +153,12 @@ 0 1 -1 32 # CSR values - -1.12382e-04 -7.21513e-04 3.79778e-06 -7.21513e-04 7.21513e-04 2.16956e-03 - -2.43147e-05 2.61966e-03 3.79778e-06 2.43147e-05 -4.48512e-04 2.43147e-05 - 7.21513e-04 2.61966e-03 -2.43147e-05 2.16956e-03 -1.11792e-04 -7.16241e-04 - -3.82452e-06 -7.16241e-04 7.16241e-04 2.12235e-03 2.46427e-05 2.57041e-03 - -3.82452e-06 -2.46427e-05 -4.45692e-04 -2.46427e-05 7.16241e-04 2.57041e-03 - 2.46427e-05 2.12235e-03 + -1.12382e-04 -7.21513e-04 3.79782e-06 -7.21513e-04 7.21513e-04 2.16956e-03 + -2.43151e-05 2.61966e-03 3.79782e-06 2.43151e-05 -4.48512e-04 2.43151e-05 + 7.21513e-04 2.61966e-03 -2.43151e-05 2.16956e-03 -1.11792e-04 -7.16241e-04 + -3.82456e-06 -7.16241e-04 7.16241e-04 2.12235e-03 2.46430e-05 2.57041e-03 + -3.82456e-06 -2.46430e-05 -4.45692e-04 -2.46430e-05 7.16241e-04 2.57041e-03 + 2.46430e-05 2.12235e-03 # CSR column indices 0 1 2 3 0 1 2 3 0 1 2 3 0 1 2 3 4 5 6 7 4 5 6 7 4 5 6 7 4 5 6 7 @@ -167,14 +167,14 @@ 0 1 0 48 # CSR values - -1.12382e-04 -7.21513e-04 7.21513e-04 -3.79778e-06 7.21513e-04 2.16956e-03 - -2.61966e-03 2.43147e-05 -7.21513e-04 -2.61966e-03 2.16956e-03 -2.43147e-05 - -3.79778e-06 -2.43147e-05 2.43147e-05 -4.48512e-04 -3.37629e-02 -8.00872e-03 - 8.00872e-03 -8.00872e-03 -1.11792e-04 -7.16241e-04 7.16241e-04 3.82452e-06 - 5.50669e-03 -1.91945e-03 1.96652e-02 -1.96652e-02 7.16241e-04 2.12235e-03 - -2.57041e-03 -2.46427e-05 -5.50669e-03 1.96652e-02 -1.91945e-03 1.96652e-02 - -7.16241e-04 -2.57041e-03 2.12235e-03 2.46427e-05 5.50669e-03 -1.96652e-02 - 1.96652e-02 -1.91945e-03 3.82452e-06 2.46427e-05 -2.46427e-05 -4.45692e-04 + -1.12382e-04 -7.21513e-04 7.21513e-04 -3.79782e-06 7.21513e-04 2.16956e-03 + -2.61966e-03 2.43151e-05 -7.21513e-04 -2.61966e-03 2.16956e-03 -2.43151e-05 + -3.79782e-06 -2.43151e-05 2.43151e-05 -4.48512e-04 -3.37630e-02 -8.00875e-03 + 8.00875e-03 -8.00875e-03 -1.11792e-04 -7.16241e-04 7.16241e-04 3.82456e-06 + 5.50671e-03 -1.91948e-03 1.96653e-02 -1.96653e-02 7.16241e-04 2.12235e-03 + -2.57041e-03 -2.46430e-05 -5.50671e-03 1.96653e-02 -1.91948e-03 1.96653e-02 + -7.16241e-04 -2.57041e-03 2.12235e-03 2.46430e-05 5.50671e-03 -1.96653e-02 + 1.96653e-02 -1.91948e-03 3.82456e-06 2.46430e-05 -2.46430e-05 -4.45692e-04 # CSR column indices 0 1 2 3 0 1 2 3 0 1 2 3 0 1 2 3 0 1 2 3 4 5 6 7 0 1 2 3 4 5 6 7 @@ -184,11 +184,11 @@ 1 -1 0 32 # CSR values - -1.12382e-04 -3.79778e-06 -7.21513e-04 7.21513e-04 -3.79778e-06 -4.48512e-04 - -2.43147e-05 2.43147e-05 7.21513e-04 2.43147e-05 2.16956e-03 -2.61966e-03 - -7.21513e-04 -2.43147e-05 -2.61966e-03 2.16956e-03 -1.11792e-04 3.82452e-06 - -7.16241e-04 7.16241e-04 3.82452e-06 -4.45692e-04 2.46427e-05 -2.46427e-05 - 7.16241e-04 -2.46427e-05 2.12235e-03 -2.57041e-03 -7.16241e-04 2.46427e-05 + -1.12382e-04 -3.79782e-06 -7.21513e-04 7.21513e-04 -3.79782e-06 -4.48512e-04 + -2.43151e-05 2.43151e-05 7.21513e-04 2.43151e-05 2.16956e-03 -2.61966e-03 + -7.21513e-04 -2.43151e-05 -2.61966e-03 2.16956e-03 -1.11792e-04 3.82456e-06 + -7.16241e-04 7.16241e-04 3.82456e-06 -4.45692e-04 2.46430e-05 -2.46430e-05 + 7.16241e-04 -2.46430e-05 2.12235e-03 -2.57041e-03 -7.16241e-04 2.46430e-05 -2.57041e-03 2.12235e-03 # CSR column indices 0 1 2 3 0 1 2 3 0 1 2 3 0 1 2 3 @@ -198,12 +198,12 @@ 1 0 -1 32 # CSR values - -1.12382e-04 -7.21513e-04 -7.21513e-04 3.79778e-06 7.21513e-04 2.16956e-03 - 2.61966e-03 -2.43147e-05 7.21513e-04 2.61966e-03 2.16956e-03 -2.43147e-05 - 3.79778e-06 2.43147e-05 2.43147e-05 -4.48512e-04 -1.11792e-04 -7.16241e-04 - -7.16241e-04 -3.82452e-06 7.16241e-04 2.12235e-03 2.57041e-03 2.46427e-05 - 7.16241e-04 2.57041e-03 2.12235e-03 2.46427e-05 -3.82452e-06 -2.46427e-05 - -2.46427e-05 -4.45692e-04 + -1.12382e-04 -7.21513e-04 -7.21513e-04 3.79782e-06 7.21513e-04 2.16956e-03 + 2.61966e-03 -2.43151e-05 7.21513e-04 2.61966e-03 2.16956e-03 -2.43151e-05 + 3.79782e-06 2.43151e-05 2.43151e-05 -4.48512e-04 -1.11792e-04 -7.16241e-04 + -7.16241e-04 -3.82456e-06 7.16241e-04 2.12235e-03 2.57041e-03 2.46430e-05 + 7.16241e-04 2.57041e-03 2.12235e-03 2.46430e-05 -3.82456e-06 -2.46430e-05 + -2.46430e-05 -4.45692e-04 # CSR column indices 0 1 2 3 0 1 2 3 0 1 2 3 0 1 2 3 4 5 6 7 4 5 6 7 4 5 6 7 4 5 6 7 @@ -212,14 +212,14 @@ 1 0 0 48 # CSR values - -1.12382e-04 -7.21513e-04 -3.79778e-06 7.21513e-04 7.21513e-04 2.16956e-03 - 2.43147e-05 -2.61966e-03 -3.79778e-06 -2.43147e-05 -4.48512e-04 2.43147e-05 - -7.21513e-04 -2.61966e-03 -2.43147e-05 2.16956e-03 -3.37629e-02 -8.00872e-03 - -8.00872e-03 8.00872e-03 -1.11792e-04 -7.16241e-04 3.82452e-06 7.16241e-04 - 5.50669e-03 -1.91945e-03 -1.96652e-02 1.96652e-02 7.16241e-04 2.12235e-03 - -2.46427e-05 -2.57041e-03 5.50669e-03 -1.96652e-02 -1.91945e-03 1.96652e-02 - 3.82452e-06 2.46427e-05 -4.45692e-04 -2.46427e-05 -5.50669e-03 1.96652e-02 - 1.96652e-02 -1.91945e-03 -7.16241e-04 -2.57041e-03 2.46427e-05 2.12235e-03 + -1.12382e-04 -7.21513e-04 -3.79782e-06 7.21513e-04 7.21513e-04 2.16956e-03 + 2.43151e-05 -2.61966e-03 -3.79782e-06 -2.43151e-05 -4.48512e-04 2.43151e-05 + -7.21513e-04 -2.61966e-03 -2.43151e-05 2.16956e-03 -3.37630e-02 -8.00875e-03 + -8.00875e-03 8.00875e-03 -1.11792e-04 -7.16241e-04 3.82456e-06 7.16241e-04 + 5.50671e-03 -1.91948e-03 -1.96653e-02 1.96653e-02 7.16241e-04 2.12235e-03 + -2.46430e-05 -2.57041e-03 5.50671e-03 -1.96653e-02 -1.91948e-03 1.96653e-02 + 3.82456e-06 2.46430e-05 -4.45692e-04 -2.46430e-05 -5.50671e-03 1.96653e-02 + 1.96653e-02 -1.91948e-03 -7.16241e-04 -2.57041e-03 2.46430e-05 2.12235e-03 # CSR column indices 0 1 2 3 0 1 2 3 0 1 2 3 0 1 2 3 0 1 2 3 4 5 6 7 0 1 2 3 4 5 6 7 diff --git a/tests/03_NAO_multik/scf_out_hsr_spin2/result.ref b/tests/03_NAO_multik/scf_out_hsr_spin2/result.ref index 71acfc8b989..30685d058b1 100644 --- a/tests/03_NAO_multik/scf_out_hsr_spin2/result.ref +++ b/tests/03_NAO_multik/scf_out_hsr_spin2/result.ref @@ -1,5 +1,5 @@ -etotref -173.9710010148657 -etotperatomref -86.9855005074 +etotref -173.971015717709 +etotperatomref -86.9855078589 CompareHR_pass 0 CompareHR2_pass 0 CompareSR_pass 0 From dc7f753336e5bb5e7e85a58fdfb5b7f2166e4da1 Mon Sep 17 00:00:00 2001 From: Chen Chengbing <1747193328@qq.com> Date: Sat, 10 Oct 2026 20:57:52 +0800 Subject: [PATCH 5/7] test: refresh AO-dependent feature suite references --- tests/05_rtTDDFT/02_NO_CH_OW_TDDFT/result.ref | 8 +- .../02_NO_CH_OW_TDDFT/wfk1g3_nao_mod.txt.ref | 160 ++++++++-------- tests/05_rtTDDFT/11_NO_O3_TDDFT/result.ref | 4 +- .../05_rtTDDFT/13_NO_Taylor_TDDFT/result.ref | 4 +- tests/05_rtTDDFT/17_NO_vel_TDDFT/result.ref | 4 +- tests/05_rtTDDFT/18_NO_hyb_TDDFT/result.ref | 4 +- .../19_NO_SUPERSINE_TDDFT/result.ref | 4 +- .../20_NO_MIXED_EFIELD_TDDFT/result.ref | 4 +- tests/08_RI/lr_tddft_hf_ulr_gamma/result.ref | 6 +- tests/08_RI/md_hse_multik/result.ref | 4 +- tests/08_RI/nscf_hse_multik/result.ref | 4 +- tests/08_RI/relax_cell_hse_multik/result.ref | 4 +- tests/08_RI/relax_hse_gamma/result.ref | 4 +- tests/08_RI/rpa_scf_gamma/result.ref | 6 +- tests/08_RI/rpa_scf_shrink_multik/result.ref | 4 +- tests/08_RI/rt_tddft_pbe0_gamma/result.ref | 4 +- tests/08_RI/scf_campbeh_gamma/result.ref | 4 +- tests/08_RI/scf_hf_multik/result.ref | 4 +- tests/08_RI/scf_hse_complex_multik/result.ref | 4 +- tests/08_RI/scf_hse_gamma/result.ref | 6 +- tests/08_RI/scf_hse_loop0_gamma/result.ref | 4 +- .../08_RI/scf_hse_soc_symm_multik/result.ref | 6 +- tests/08_RI/scf_hse_spin2_gamma/result.ref | 6 +- tests/08_RI/scf_hse_spin4_multik/result.ref | 6 +- tests/08_RI/scf_hse_symm_multik/result.ref | 2 +- tests/08_RI/scf_out_xc_multik/result.ref | 4 +- tests/08_RI/scf_out_xc_multik/vxc_out.ref | 24 +-- tests/08_RI/scf_pbe0_multik/result.ref | 4 +- .../09_DeePKS/01_NO_GO_deepks_scf/result.ref | 8 +- .../09_DeePKS/02_NO_KP_deepks_scf/result.ref | 4 +- tests/09_DeePKS/03_NO_GO_deepks_md/result.ref | 4 +- tests/09_DeePKS/04_NO_KP_deepks_md/result.ref | 6 +- .../09_DeePKS/05_NO_GO_deepks_nscf/result.ref | 8 +- .../09_DeePKS/06_NO_KP_deepks_nscf/result.ref | 8 +- .../07_NO_GO_deepks_relax/result.ref | 4 +- .../08_NO_KP_deepks_relax/result.ref | 6 +- .../09_NO_GO_deepks_basic/result.ref | 14 +- .../10_NO_KP_deepks_basic/result.ref | 18 +- .../11_NO_GO_deepks_bandgap/result.ref | 4 +- .../12_NO_GO_deepks_bandgap_2/result.ref | 4 +- .../13_NO_GO_deepks_bandgap_3/result.ref | 4 +- .../14_NO_KP_deepks_bandgap/result.ref | 6 +- .../15_NO_KP_deepks_bandgap_2/result.ref | 6 +- .../16_NO_KP_deepks_bandgap_3/result.ref | 6 +- .../17_NO_GO_deepks_vdelta_1/result.ref | 10 +- .../18_NO_GO_deepks_vdelta_2/result.ref | 8 +- .../19_NO_KP_deepks_vdelta_1/result.ref | 10 +- .../20_NO_KP_deepks_vdelta_2/result.ref | 8 +- .../deepks_hrtot.csr.ref | 178 +++++++++--------- .../21_NO_GO_deepks_vdelta_r_1/result.ref | 8 +- .../deepks_hrtot.csr.ref | 178 +++++++++--------- .../22_NO_GO_deepks_vdelta_r_2/result.ref | 6 +- .../deepks_hrtot.csr.ref | 178 +++++++++--------- .../23_NO_KP_deepks_vdelta_r_1/result.ref | 8 +- .../deepks_hrtot.csr.ref | 178 +++++++++--------- .../24_NO_KP_deepks_vdelta_r_2/result.ref | 6 +- .../25_NO_GO_deepks_out_freq_elec/result.ref | 32 ++-- .../26_NO_KP_deepks_out_freq_elec/result.ref | 32 ++-- .../27_NO_GO_deepks_out_2/result.ref | 10 +- .../28_NO_KP_deepks_out_2/result.ref | 8 +- tests/10_others/04_RDMFT_Si2/result.ref | 10 +- tests/10_others/05_Alllog_filename/result.ref | 4 +- .../02_NO_CH_OW_TDDFT_GPU/result.ref | 8 +- .../wfk1g3_nao_mod.txt.ref | 160 ++++++++-------- .../11_NO_O3_TDDFT_GPU/result.ref | 4 +- .../17_NO_vel_TDDFT_GPU/result.ref | 4 +- .../18_NO_hyb_TDDFT_GPU/result.ref | 4 +- .../19_NO_SUPERSINE_TDDFT_GPU/result.ref | 4 +- .../20_NO_MIXED_EFIELD_TDDFT_GPU/result.ref | 4 +- 69 files changed, 736 insertions(+), 736 deletions(-) diff --git a/tests/05_rtTDDFT/02_NO_CH_OW_TDDFT/result.ref b/tests/05_rtTDDFT/02_NO_CH_OW_TDDFT/result.ref index 64e2f2ae8f0..35cb6e241b4 100644 --- a/tests/05_rtTDDFT/02_NO_CH_OW_TDDFT/result.ref +++ b/tests/05_rtTDDFT/02_NO_CH_OW_TDDFT/result.ref @@ -1,6 +1,6 @@ -etotref -323.5398327660280 -etotperatomref -107.8466109220 -totalforceref 19.450256 -totalstressref 329.292627 +etotref -323.5398409807095 +etotperatomref -107.8466136602 +totalforceref 19.449586 +totalstressref 329.291622 Compare_wfc_lcao_pass 0 totaltimeref 2.08 diff --git a/tests/05_rtTDDFT/02_NO_CH_OW_TDDFT/wfk1g3_nao_mod.txt.ref b/tests/05_rtTDDFT/02_NO_CH_OW_TDDFT/wfk1g3_nao_mod.txt.ref index 5ed19da4f94..9d6f419c56c 100644 --- a/tests/05_rtTDDFT/02_NO_CH_OW_TDDFT/wfk1g3_nao_mod.txt.ref +++ b/tests/05_rtTDDFT/02_NO_CH_OW_TDDFT/wfk1g3_nao_mod.txt.ref @@ -3,102 +3,102 @@ 10 (number of bands) 31 (number of orbitals) 1 (band) --1.61755584e+00 (Ry) +-1.61755597e+00 (Ry) 1.00000000e+00 (Occupations) -1.7973033228e-02 5.6365835155e-03 4.0292551523e-03 9.3613124647e-07 3.1049073715e-04 -4.4881324147e-01 6.1982212024e-02 2.1866639499e-03 5.3854752435e-05 1.3443886400e-02 -2.4004885492e-03 5.6446362484e-05 2.1372116215e-03 1.1018527223e-02 3.0207201941e-08 -3.4647693721e-05 2.2873348749e-03 1.7856076996e-05 4.7006748870e-01 4.4279989219e-02 -2.3897932195e-03 1.0152249673e-04 1.3497145623e-02 2.1842163251e-03 4.9876850598e-05 -2.2483079886e-03 8.2943956363e-03 5.4581218803e-08 2.2605006631e-05 2.5123017963e-03 -1.9513113148e-05 +1.7973043938e-02 5.6365832482e-03 4.0292662011e-03 9.3736555060e-07 3.1049873027e-04 +4.4881398078e-01 6.1981640010e-02 2.1866535770e-03 5.3897313978e-05 1.3443943213e-02 +2.4004970606e-03 5.6471009836e-05 2.1371977997e-03 1.1018497715e-02 3.0196749177e-08 +3.4646045381e-05 2.2873667193e-03 1.7872146624e-05 4.7006669445e-01 4.4280513019e-02 +2.3897983686e-03 1.0158791017e-04 1.3497044181e-02 2.1842110247e-03 4.9927225942e-05 +2.2484070449e-03 8.2944340647e-03 5.4571952020e-08 2.2603779928e-05 2.5122887235e-03 +1.9522588113e-05 2 (band) --7.07747396e-01 (Ry) +-7.07747373e-01 (Ry) 1.00000000e+00 (Occupations) -2.0653072429e-01 1.2922034155e-03 5.5721322331e-03 7.2160303746e-07 1.1946461441e-04 -2.4049835276e-02 9.0533892005e-03 4.1353078277e-01 6.9010744273e-08 1.0850266122e-03 -8.5128606326e-03 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4.9575171275e-03 2.7504618329e-06 8.1835591429e-05 -5.7799204671e-02 3.6790251304e-03 2.2770658483e-01 2.2533967243e-05 7.3942524577e-03 -1.1242094504e-03 1.1736100212e-05 2.4009897873e-03 1.2402323127e-02 3.1370837973e-06 -5.0148798457e-04 2.4032930056e-04 3.7185915214e-07 4.8045592677e-02 8.0553442983e-03 -2.2283814985e-01 4.5776182772e-05 1.5502909712e-02 6.2832313743e-04 3.2578627130e-06 -2.8429788855e-03 1.2036482557e-02 4.3300276852e-06 2.8188339374e-04 1.5085617131e-03 -5.1181029768e-06 +7.0949991528e-01 8.1390263005e-02 4.9575118700e-03 2.7483923543e-06 8.1834463522e-05 +5.7799082474e-02 3.6790649728e-03 2.2770637352e-01 2.2541428598e-05 7.3952402289e-03 +1.1241010814e-03 1.1728087063e-05 2.4012336056e-03 1.2402328734e-02 3.1370968456e-06 +5.0148802325e-04 2.4026880519e-04 3.6789407726e-07 4.8045716271e-02 8.0553214099e-03 +2.2283829965e-01 4.5750575711e-05 1.5504092995e-02 6.2851811344e-04 3.2441273217e-06 +2.8429220454e-03 1.2036492083e-02 4.3292811855e-06 2.8188480320e-04 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6.4683415396e-06 +1.4877866802e-03 1.8028478460e-03 8.3408664858e-08 2.5473380709e-03 3.9643628566e-04 +1.7675027510e-06 diff --git a/tests/05_rtTDDFT/11_NO_O3_TDDFT/result.ref b/tests/05_rtTDDFT/11_NO_O3_TDDFT/result.ref index bee5bb6a006..576e2bc0b1f 100644 --- a/tests/05_rtTDDFT/11_NO_O3_TDDFT/result.ref +++ b/tests/05_rtTDDFT/11_NO_O3_TDDFT/result.ref @@ -1,5 +1,5 @@ -etotref -1336.999498209979 -etotperatomref -445.6664994033 +etotref -1336.999475563259 +etotperatomref -445.6664918544 totalforceref 11.627501 totalstressref 64.927558 totaltimeref 2.42 diff --git a/tests/05_rtTDDFT/13_NO_Taylor_TDDFT/result.ref b/tests/05_rtTDDFT/13_NO_Taylor_TDDFT/result.ref index 2d33740e9d3..bc04dd25208 100644 --- a/tests/05_rtTDDFT/13_NO_Taylor_TDDFT/result.ref +++ b/tests/05_rtTDDFT/13_NO_Taylor_TDDFT/result.ref @@ -1,5 +1,5 @@ -etotref 18.6691608970 -etotperatomref 9.3345804485 +etotref 18.6691468567861 +etotperatomref 9.334573428400001 totalforceref 82.531062 totalstressref 170.582088 totaltimeref 1.54 diff --git a/tests/05_rtTDDFT/17_NO_vel_TDDFT/result.ref b/tests/05_rtTDDFT/17_NO_vel_TDDFT/result.ref index b1d7897e025..046ce40ad9b 100644 --- a/tests/05_rtTDDFT/17_NO_vel_TDDFT/result.ref +++ b/tests/05_rtTDDFT/17_NO_vel_TDDFT/result.ref @@ -1,4 +1,4 @@ -etotref -194.7715696037895 -etotperatomref -97.3857848019 +etotref -194.7715769450438 +etotperatomref -97.3857884725 CompareCurrent_pass 0 totaltimeref 3.65 diff --git a/tests/05_rtTDDFT/18_NO_hyb_TDDFT/result.ref b/tests/05_rtTDDFT/18_NO_hyb_TDDFT/result.ref index fe01bf77eb2..71642aadd93 100644 --- a/tests/05_rtTDDFT/18_NO_hyb_TDDFT/result.ref +++ b/tests/05_rtTDDFT/18_NO_hyb_TDDFT/result.ref @@ -1,4 +1,4 @@ -etotref -202.3030324186811 -etotperatomref -101.1515162093 +etotref -202.3030375524785 +etotperatomref -101.1515187762 CompareCurrent_pass 0 totaltimeref 5.26 diff --git a/tests/05_rtTDDFT/19_NO_SUPERSINE_TDDFT/result.ref b/tests/05_rtTDDFT/19_NO_SUPERSINE_TDDFT/result.ref index b700497be88..14cccdec76d 100644 --- a/tests/05_rtTDDFT/19_NO_SUPERSINE_TDDFT/result.ref +++ b/tests/05_rtTDDFT/19_NO_SUPERSINE_TDDFT/result.ref @@ -1,5 +1,5 @@ -etotref -194.2795836013149 -etotperatomref -97.1397918007 +etotref -194.2795908316386 +etotperatomref -97.13979541579999 Compareefield_1_txt_pass 0 Compareefield_2_txt_pass 0 CompareVectorPot_pass 0 diff --git a/tests/05_rtTDDFT/20_NO_MIXED_EFIELD_TDDFT/result.ref b/tests/05_rtTDDFT/20_NO_MIXED_EFIELD_TDDFT/result.ref index 806dccec0a9..3109c497eff 100644 --- a/tests/05_rtTDDFT/20_NO_MIXED_EFIELD_TDDFT/result.ref +++ b/tests/05_rtTDDFT/20_NO_MIXED_EFIELD_TDDFT/result.ref @@ -1,5 +1,5 @@ -etotref -194.7659294665949 -etotperatomref -97.3829647333 +etotref -194.7659368091757 +etotperatomref -97.38296840460001 Compareefield_1_txt_pass 0 Compareefield_2_txt_pass 0 Compareefield_3_txt_pass 0 diff --git a/tests/08_RI/lr_tddft_hf_ulr_gamma/result.ref b/tests/08_RI/lr_tddft_hf_ulr_gamma/result.ref index e8aae3c7069..c32d3493e3e 100644 --- a/tests/08_RI/lr_tddft_hf_ulr_gamma/result.ref +++ b/tests/08_RI/lr_tddft_hf_ulr_gamma/result.ref @@ -1,4 +1,4 @@ -excitationenergyref1 -0.981255 -excitationenergyref2 -0.977372 -excitationenergyref3 -0.765054 +excitationenergyref1 -0.981239 +excitationenergyref2 -0.977363 +excitationenergyref3 -0.765038 totaltimeref 1.77 diff --git a/tests/08_RI/md_hse_multik/result.ref b/tests/08_RI/md_hse_multik/result.ref index c1d1b8bc493..d7f96626d7c 100644 --- a/tests/08_RI/md_hse_multik/result.ref +++ b/tests/08_RI/md_hse_multik/result.ref @@ -1,3 +1,3 @@ -etotref -467.0419725776744 -etotperatomref -155.6806575259 +etotref -467.0919615666233 +etotperatomref -155.6973205222 totaltimeref 3.40 diff --git a/tests/08_RI/nscf_hse_multik/result.ref b/tests/08_RI/nscf_hse_multik/result.ref index 7a4b4121c27..1523b407b30 100644 --- a/tests/08_RI/nscf_hse_multik/result.ref +++ b/tests/08_RI/nscf_hse_multik/result.ref @@ -1,3 +1,3 @@ -etotref -429.6734298284445 -etotperatomref -143.2244766095 +etotref 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a/tests/08_RI/rpa_scf_gamma/result.ref +++ b/tests/08_RI/rpa_scf_gamma/result.ref @@ -1,6 +1,6 @@ -etotref -422.0200274432613 -etotperatomref -140.6733424811 -Etot_without_rpa -15.238164146732807 +etotref -422.020018055603 +etotperatomref -140.6733393519 +Etot_without_rpa -15.23816395958059 CompareRPA_Cs_data_1_txt_pass 0 CompareRPA_Cs_data_2_txt_pass 0 CompareRPA_Cs_data_3_txt_pass 0 diff --git a/tests/08_RI/rpa_scf_shrink_multik/result.ref b/tests/08_RI/rpa_scf_shrink_multik/result.ref index f1a7c0144bc..8e15804fef9 100644 --- a/tests/08_RI/rpa_scf_shrink_multik/result.ref +++ b/tests/08_RI/rpa_scf_shrink_multik/result.ref @@ -1,5 +1,5 @@ -etotref -34.21719023095734 -etotperatomref -17.1085951155 +etotref -34.21719071555621 +etotperatomref -17.1085953578 Etot_without_rpa -1.228213816386491 CompareRPA_Cs_data_1_txt_pass 0 CompareRPA_Cs_data_2_txt_pass 0 diff --git a/tests/08_RI/rt_tddft_pbe0_gamma/result.ref b/tests/08_RI/rt_tddft_pbe0_gamma/result.ref index 01a5433056c..c482fd1be4c 100644 --- a/tests/08_RI/rt_tddft_pbe0_gamma/result.ref +++ b/tests/08_RI/rt_tddft_pbe0_gamma/result.ref @@ -1,4 +1,4 @@ -etotref -187.1839728992078 -etotperatomref -93.5919864496 +etotref -187.1839705123756 +etotperatomref -93.5919852562 CompareCurrent_pass 0 totaltimeref 2.40 diff --git a/tests/08_RI/scf_campbeh_gamma/result.ref b/tests/08_RI/scf_campbeh_gamma/result.ref index 7a172615f5d..1aeff124895 100644 --- a/tests/08_RI/scf_campbeh_gamma/result.ref +++ b/tests/08_RI/scf_campbeh_gamma/result.ref @@ -1,3 +1,3 @@ -etotref -184.269104701654 -etotperatomref -92.1345523508 +etotref -184.2690990020256 +etotperatomref -92.134549501 totaltimeref 2.81 diff --git a/tests/08_RI/scf_hf_multik/result.ref b/tests/08_RI/scf_hf_multik/result.ref index ed14b94d8c0..698788e91c8 100644 --- a/tests/08_RI/scf_hf_multik/result.ref +++ b/tests/08_RI/scf_hf_multik/result.ref @@ -1,3 +1,3 @@ -etotref -175.901848537778 -etotperatomref -87.9509242689 +etotref -175.9018418737031 +etotperatomref -87.9509209369 totaltimeref 2.81 diff --git a/tests/08_RI/scf_hse_complex_multik/result.ref b/tests/08_RI/scf_hse_complex_multik/result.ref index 66ad8372b63..2491b946baf 100644 --- a/tests/08_RI/scf_hse_complex_multik/result.ref +++ b/tests/08_RI/scf_hse_complex_multik/result.ref @@ -1,3 +1,3 @@ -etotref -193.395458237598 -etotperatomref -96.6977291188 +etotref -193.3954526003176 +etotperatomref -96.6977263002 totaltimeref 2.28 diff --git a/tests/08_RI/scf_hse_gamma/result.ref b/tests/08_RI/scf_hse_gamma/result.ref index 7083a7f4d94..92f69814a6d 100644 --- a/tests/08_RI/scf_hse_gamma/result.ref +++ b/tests/08_RI/scf_hse_gamma/result.ref @@ -1,5 +1,5 @@ -etotref -428.9943078090022368 -etotperatomref -142.9981026030 -totalforceref 30.937794 +etotref -428.9943139416827 +etotperatomref -142.9981046472 +totalforceref 30.972158 totalstressref 256.784504 totaltimeref 2.76 diff --git a/tests/08_RI/scf_hse_loop0_gamma/result.ref b/tests/08_RI/scf_hse_loop0_gamma/result.ref index 0be692dd436..5c3452742e6 100644 --- a/tests/08_RI/scf_hse_loop0_gamma/result.ref +++ b/tests/08_RI/scf_hse_loop0_gamma/result.ref @@ -1,3 +1,3 @@ -etotref -428.9947050431449 -etotperatomref -142.9982350144 +etotref -428.9947111752839 +etotperatomref -142.9982370584 totaltimeref 2.02 diff --git a/tests/08_RI/scf_hse_soc_symm_multik/result.ref b/tests/08_RI/scf_hse_soc_symm_multik/result.ref index 38a234055c5..ad0ee5d584b 100644 --- a/tests/08_RI/scf_hse_soc_symm_multik/result.ref +++ b/tests/08_RI/scf_hse_soc_symm_multik/result.ref @@ -1,7 +1,7 @@ -etotref -2926.9134396250428836 -etotperatomref -2926.9134396250 +etotref -2926.913729733389 +etotperatomref -2926.9137297334 totalforceref 0.000000 -totalstressref 3851.624753 +totalstressref 3851.639149 pointgroupref O_h spacegroupref O_h nksibzref 3 diff --git a/tests/08_RI/scf_hse_spin2_gamma/result.ref b/tests/08_RI/scf_hse_spin2_gamma/result.ref index 29aa06b0a78..3d506893234 100644 --- a/tests/08_RI/scf_hse_spin2_gamma/result.ref +++ b/tests/08_RI/scf_hse_spin2_gamma/result.ref @@ -1,5 +1,5 @@ -etotref -448.7146817184075758 -etotperatomref -149.5715605728 -totalforceref 33.612717 +etotref -448.7146501311134 +etotperatomref -149.5715500437 +totalforceref 33.642191 totalstressref 825.550032 totaltimeref 2.91 diff --git a/tests/08_RI/scf_hse_spin4_multik/result.ref b/tests/08_RI/scf_hse_spin4_multik/result.ref index 43f6d7fdd86..7f236120baf 100644 --- a/tests/08_RI/scf_hse_spin4_multik/result.ref +++ b/tests/08_RI/scf_hse_spin4_multik/result.ref @@ -1,5 +1,5 @@ -etotref -448.3614743110510403 -etotperatomref -149.4538247704 -totalforceref 33.668875 +etotref -448.3614427203561 +etotperatomref -149.4538142401 +totalforceref 33.698382 totalstressref 813.501361 totaltimeref 3.18 diff --git a/tests/08_RI/scf_hse_symm_multik/result.ref b/tests/08_RI/scf_hse_symm_multik/result.ref index c8757c65e8d..419f02db750 100644 --- a/tests/08_RI/scf_hse_symm_multik/result.ref +++ b/tests/08_RI/scf_hse_symm_multik/result.ref @@ -1,7 +1,7 @@ etotref -189.4406826032011395 etotperatomref -94.7203413016 totalforceref 0.000000 -totalstressref 2143.792554 +totalstressref 2143.794318 pointgroupref D_3d spacegroupref O_h nksibzref 3 diff --git a/tests/08_RI/scf_out_xc_multik/result.ref b/tests/08_RI/scf_out_xc_multik/result.ref index 22fe4b1e607..562c670a366 100644 --- a/tests/08_RI/scf_out_xc_multik/result.ref +++ b/tests/08_RI/scf_out_xc_multik/result.ref @@ -1,5 +1,5 @@ -etotref -192.4587810559611 -etotperatomref -96.2293905280 +etotref -192.4587748451761 +etotperatomref -96.2293874226 CompareVXC_pass 0 CompareOrbXC_pass 0 CompareOrbKinetic_pass 0 diff --git a/tests/08_RI/scf_out_xc_multik/vxc_out.ref b/tests/08_RI/scf_out_xc_multik/vxc_out.ref index 34f4ada430a..4a0e3a4dc59 100644 --- a/tests/08_RI/scf_out_xc_multik/vxc_out.ref +++ b/tests/08_RI/scf_out_xc_multik/vxc_out.ref @@ -1,15 +1,15 @@ 2 1 6 --4.9168190516982724e-01 -1.3379351027610616e+01 --5.2861460203168886e-01 -1.4384341267266690e+01 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+-4.0062688256850687e-01 -1.0901616749817137e+01 +-4.0029012894630273e-01 -1.0892453213648906e+01 diff --git a/tests/08_RI/scf_pbe0_multik/result.ref b/tests/08_RI/scf_pbe0_multik/result.ref index bb6fecf9e93..d5e7a6bed4a 100644 --- a/tests/08_RI/scf_pbe0_multik/result.ref +++ b/tests/08_RI/scf_pbe0_multik/result.ref @@ -1,3 +1,3 @@ -etotref -190.0780619156075 -etotperatomref -95.0390309578 +etotref -190.0780561658376 +etotperatomref -95.0390280829 totaltimeref 2.80 diff --git a/tests/09_DeePKS/01_NO_GO_deepks_scf/result.ref b/tests/09_DeePKS/01_NO_GO_deepks_scf/result.ref index 68f78599697..5cd92fac182 100644 --- a/tests/09_DeePKS/01_NO_GO_deepks_scf/result.ref +++ b/tests/09_DeePKS/01_NO_GO_deepks_scf/result.ref @@ -1,7 +1,7 @@ -etotref -71.3220409344063597 -etotperatomref -14.2644081869 +etotref -71.32203132091935 +etotperatomref -14.2644062642 totalforceref 1496.478092 totalstressref 586.394321 -deepks_desc 8.013102 -deepks_dm_eig 29.486510206006674 +deepks_desc 8.013101000000001 +deepks_dm_eig 29.48650998339544 totaltimeref 1.42 diff --git a/tests/09_DeePKS/02_NO_KP_deepks_scf/result.ref b/tests/09_DeePKS/02_NO_KP_deepks_scf/result.ref index 09362d36184..5dec349437e 100644 --- a/tests/09_DeePKS/02_NO_KP_deepks_scf/result.ref +++ b/tests/09_DeePKS/02_NO_KP_deepks_scf/result.ref @@ -1,5 +1,5 @@ -etotref -466.9135700832522957 -etotperatomref -155.6378566944 +etotref -466.91356459514 +etotperatomref -155.637854865 totalforceref 6.992014 totalstressref 272.828008 deepks_desc 2.135055 diff --git a/tests/09_DeePKS/03_NO_GO_deepks_md/result.ref b/tests/09_DeePKS/03_NO_GO_deepks_md/result.ref index 00f1ce0566a..fb0fa4b3716 100644 --- a/tests/09_DeePKS/03_NO_GO_deepks_md/result.ref +++ b/tests/09_DeePKS/03_NO_GO_deepks_md/result.ref @@ -1,5 +1,5 @@ -etotref -466.035270011334 -etotperatomref -155.3450900038 +etotref -466.035265676549 +etotperatomref -155.3450885588 totalforceref 4.019320 totalstressref 8.703897 deepks_desc 2.263318 diff --git a/tests/09_DeePKS/04_NO_KP_deepks_md/result.ref b/tests/09_DeePKS/04_NO_KP_deepks_md/result.ref index 999a327b971..067da2a9af2 100644 --- a/tests/09_DeePKS/04_NO_KP_deepks_md/result.ref +++ b/tests/09_DeePKS/04_NO_KP_deepks_md/result.ref @@ -1,7 +1,7 @@ -etotref -791.9968670579009 -etotperatomref -87.9996518953 +etotref -791.9968633944145 +etotperatomref -87.9996514883 totalforceref 597.972317 totalstressref 1145.704922 deepks_desc 3.943478 -deepks_dm_eig 32.817500024142575 +deepks_dm_eig 32.81750064764031 totaltimeref 2.71 diff --git a/tests/09_DeePKS/05_NO_GO_deepks_nscf/result.ref b/tests/09_DeePKS/05_NO_GO_deepks_nscf/result.ref index 0011e82345e..1259cebb3db 100644 --- a/tests/09_DeePKS/05_NO_GO_deepks_nscf/result.ref +++ b/tests/09_DeePKS/05_NO_GO_deepks_nscf/result.ref @@ -1,8 +1,8 @@ -etotref -74.3929603578140330 -etotperatomref -14.8785920716 +etotref -74.39295029088309 +etotperatomref -14.8785900582 totalforceref 1495.624085 totalstressref 574.328064 totaldosref 12 -deepks_desc 8.065871 -deepks_dm_eig 29.64256652892439 +deepks_desc 8.06587 +deepks_dm_eig 29.64256603320285 totaltimeref 1.12 diff --git a/tests/09_DeePKS/06_NO_KP_deepks_nscf/result.ref b/tests/09_DeePKS/06_NO_KP_deepks_nscf/result.ref index ccecb2b1e23..e26eb1cadc0 100644 --- a/tests/09_DeePKS/06_NO_KP_deepks_nscf/result.ref +++ b/tests/09_DeePKS/06_NO_KP_deepks_nscf/result.ref @@ -1,8 +1,8 @@ -etotref -469.5735878127421188 -etotperatomref -156.5245292709 +etotref -469.5735820644461 +etotperatomref -156.5245273548 totalforceref 10.193729 totalstressref 510.304590 totaldosref 28 -deepks_desc 2.139924 -deepks_dm_eig 10.579186882917236 +deepks_desc 2.139925 +deepks_dm_eig 10.57918676975077 totaltimeref 1.83 diff --git a/tests/09_DeePKS/07_NO_GO_deepks_relax/result.ref b/tests/09_DeePKS/07_NO_GO_deepks_relax/result.ref index 606b6157f17..037454161ea 100644 --- a/tests/09_DeePKS/07_NO_GO_deepks_relax/result.ref +++ b/tests/09_DeePKS/07_NO_GO_deepks_relax/result.ref @@ -1,5 +1,5 @@ -etotref -194.4565641548485360 -etotperatomref -97.2282820774 +etotref -194.4565619869568 +etotperatomref -97.22828099349999 totalforceref 0.000000 totalstressref 848.956431 deepks_desc 7.689596 diff --git a/tests/09_DeePKS/08_NO_KP_deepks_relax/result.ref b/tests/09_DeePKS/08_NO_KP_deepks_relax/result.ref index d868fb5c360..5f0d9f5f364 100644 --- a/tests/09_DeePKS/08_NO_KP_deepks_relax/result.ref +++ b/tests/09_DeePKS/08_NO_KP_deepks_relax/result.ref @@ -1,7 +1,7 @@ -etotref -212.4085615708367527 -etotperatomref -106.2042807854 +etotref -212.4085633339576 +etotperatomref -106.204281667 totalforceref 0.000004 totalstressref 653.923971 deepks_desc 7.027650 -deepks_dm_eig 19.453201097693338 +deepks_dm_eig 19.45320024097038 totaltimeref 2.34 diff --git a/tests/09_DeePKS/09_NO_GO_deepks_basic/result.ref b/tests/09_DeePKS/09_NO_GO_deepks_basic/result.ref index a7f927b3362..e917c805dcc 100644 --- a/tests/09_DeePKS/09_NO_GO_deepks_basic/result.ref +++ b/tests/09_DeePKS/09_NO_GO_deepks_basic/result.ref @@ -1,15 +1,15 @@ -etotref -466.0446462495311835 -etotperatomref -155.3482154165 +etotref -466.0446495401104 +etotperatomref -155.3482165134 totalforceref 3.208470 totalstressref 7.696580 deepks_desc 2.332665 deepks_dm_eig 10.834969589334802 -deepks_e_label 17.12681871409799 +deepks_e_label 17.1268188350245 deepks_edelta 0.098212748390754 -deepks_f_label 0.06239474838167554 +deepks_f_label 0.06239462131168449 deepks_fdelta 0.035918254318698134 -deepks_s_label 0.06879072819481694 +deepks_s_label 0.06879124476608184 deepks_sdelta 0.03288301294544844 -deepks_fpre 19.63103624871848 -deepks_spre 19.316847844364816 +deepks_fpre 19.63103594181961 +deepks_spre 19.31684736023703 totaltimeref 1.16 diff --git a/tests/09_DeePKS/10_NO_KP_deepks_basic/result.ref b/tests/09_DeePKS/10_NO_KP_deepks_basic/result.ref index ea65672cbb9..b9259e2bbff 100644 --- a/tests/09_DeePKS/10_NO_KP_deepks_basic/result.ref +++ b/tests/09_DeePKS/10_NO_KP_deepks_basic/result.ref @@ -1,15 +1,15 @@ -etotref -1240.6627544239927374 -etotperatomref -137.8514171582 -totalforceref 2528.029706 +etotref -1240.662738519681 +etotperatomref -137.8514153911 +totalforceref 2528.029579 totalstressref 6697.768573 deepks_desc 13.429271 -deepks_dm_eig 60.043414590983346 -deepks_e_label 45.59349893052134 +deepks_dm_eig 60.04341440106663 +deepks_e_label 45.59349834604886 deepks_edelta 0.32380356114876463 -deepks_f_label 49.162313337362555 +deepks_f_label 49.16231087287503 deepks_fdelta 0.05545161922345462 -deepks_s_label 31.409951480863008 +deepks_s_label 31.4099528198349 deepks_sdelta 0.040156578760169204 -deepks_fpre 144.2015896368551 -deepks_spre 81.51442646603539 +deepks_fpre 144.2015826226255 +deepks_spre 81.51442447811799 totaltimeref 2.07 diff --git a/tests/09_DeePKS/11_NO_GO_deepks_bandgap/result.ref b/tests/09_DeePKS/11_NO_GO_deepks_bandgap/result.ref index ccd7e417b14..27951880df4 100644 --- a/tests/09_DeePKS/11_NO_GO_deepks_bandgap/result.ref +++ b/tests/09_DeePKS/11_NO_GO_deepks_bandgap/result.ref @@ -1,5 +1,5 @@ -etotref -466.7545661086007 -etotperatomref -155.5848553695 +etotref -466.7545639135179 +etotperatomref -155.5848546378 deepks_desc 2.311243 deepks_dm_eig 10.790392646343527 deepks_e_label 17.152907778366117 diff --git a/tests/09_DeePKS/12_NO_GO_deepks_bandgap_2/result.ref b/tests/09_DeePKS/12_NO_GO_deepks_bandgap_2/result.ref index a03e13fbbcc..d284b32ddeb 100644 --- a/tests/09_DeePKS/12_NO_GO_deepks_bandgap_2/result.ref +++ b/tests/09_DeePKS/12_NO_GO_deepks_bandgap_2/result.ref @@ -1,5 +1,5 @@ -etotref -466.7545661086011 -etotperatomref -155.5848553695 +etotref -466.7545639135179 +etotperatomref -155.5848546378 deepks_desc 2.311243 deepks_dm_eig 10.790392646343507 deepks_e_label 17.15290777836613 diff --git a/tests/09_DeePKS/13_NO_GO_deepks_bandgap_3/result.ref b/tests/09_DeePKS/13_NO_GO_deepks_bandgap_3/result.ref index f7d6a2d9b79..b354291a11a 100644 --- a/tests/09_DeePKS/13_NO_GO_deepks_bandgap_3/result.ref +++ b/tests/09_DeePKS/13_NO_GO_deepks_bandgap_3/result.ref @@ -1,5 +1,5 @@ -etotref -466.7545661086011 -etotperatomref -155.5848553695 +etotref -466.7545639135179 +etotperatomref -155.5848546378 deepks_desc 2.311243 deepks_dm_eig 10.79039264634353 deepks_e_label 17.15290777836613 diff --git a/tests/09_DeePKS/14_NO_KP_deepks_bandgap/result.ref b/tests/09_DeePKS/14_NO_KP_deepks_bandgap/result.ref index eaad134fd10..7af000b8e67 100644 --- a/tests/09_DeePKS/14_NO_KP_deepks_bandgap/result.ref +++ b/tests/09_DeePKS/14_NO_KP_deepks_bandgap/result.ref @@ -1,8 +1,8 @@ -etotref -959.2801177643447 -etotperatomref -319.7600392548 +etotref -959.2801279098195 +etotperatomref -319.7600426366 deepks_desc 2.481623 deepks_dm_eig 15.572917078828283 -deepks_e_label 35.252881467909425 +deepks_e_label 35.25288184074861 deepks_edelta 0.09779397746385143 deepks_o_label 0.3368901699787562 deepks_odelta 0.001465836483483085 diff --git a/tests/09_DeePKS/15_NO_KP_deepks_bandgap_2/result.ref b/tests/09_DeePKS/15_NO_KP_deepks_bandgap_2/result.ref index df576425139..c3811176c1c 100644 --- a/tests/09_DeePKS/15_NO_KP_deepks_bandgap_2/result.ref +++ b/tests/09_DeePKS/15_NO_KP_deepks_bandgap_2/result.ref @@ -1,8 +1,8 @@ -etotref -959.2801177643445 -etotperatomref -319.7600392548 +etotref -959.2801279098195 +etotperatomref -319.7600426366 deepks_desc 2.481623 deepks_dm_eig 15.572917078828329 -deepks_e_label 35.25288146790942 +deepks_e_label 35.25288184074861 deepks_edelta 0.09779397746385143 deepks_o_label 0.33689016997876464 deepks_odelta 0.0014658364834830573 diff --git a/tests/09_DeePKS/16_NO_KP_deepks_bandgap_3/result.ref b/tests/09_DeePKS/16_NO_KP_deepks_bandgap_3/result.ref index ea9cafbd62d..a0bc7b89ff6 100644 --- a/tests/09_DeePKS/16_NO_KP_deepks_bandgap_3/result.ref +++ b/tests/09_DeePKS/16_NO_KP_deepks_bandgap_3/result.ref @@ -1,10 +1,10 @@ -etotref -463.051201075849 -etotperatomref -154.3504003586 +etotref -463.0511996128209 +etotperatomref -154.3503998709 deepks_desc 2.209128 deepks_dm_eig 10.594302108702468 deepks_e_label 17.016811672427572 deepks_edelta 0.09802674526444477 -deepks_o_label 0.14113101668748954 +deepks_o_label 0.1411311534818973 deepks_odelta 0.0031060959682734923 deepks_oprec 0.17267427510456723 totaltimeref 2.96 diff --git a/tests/09_DeePKS/17_NO_GO_deepks_vdelta_1/result.ref b/tests/09_DeePKS/17_NO_GO_deepks_vdelta_1/result.ref index 6c8900b010d..a81daf20cc7 100644 --- a/tests/09_DeePKS/17_NO_GO_deepks_vdelta_1/result.ref +++ b/tests/09_DeePKS/17_NO_GO_deepks_vdelta_1/result.ref @@ -1,10 +1,10 @@ -etotref -466.0446462495312 -etotperatomref -155.3482154165 +etotref -466.04464954011 +etotperatomref -155.3482165134 deepks_desc 2.332665 deepks_dm_eig 10.834969589334786 -deepks_e_label 17.12681871409799 +deepks_e_label 17.12681883502449 deepks_edelta 0.098212748390754 -deepks_h_label 49.20081799936955 +deepks_h_label 49.20081782732545 deepks_vdelta 0.25909873547691953 -deepks_vdp 177.06863334804544 +deepks_vdp 177.0686254248549 totaltimeref 1.22 diff --git a/tests/09_DeePKS/18_NO_GO_deepks_vdelta_2/result.ref b/tests/09_DeePKS/18_NO_GO_deepks_vdelta_2/result.ref index 513d25c3a17..5c2cfb1099d 100644 --- a/tests/09_DeePKS/18_NO_GO_deepks_vdelta_2/result.ref +++ b/tests/09_DeePKS/18_NO_GO_deepks_vdelta_2/result.ref @@ -1,10 +1,10 @@ -etotref -466.0446462495314 -etotperatomref -155.3482154165 +etotref -466.04464954011 +etotperatomref -155.3482165134 deepks_desc 2.332665 deepks_dm_eig 10.83496958933481 -deepks_e_label 17.126818714097997 +deepks_e_label 17.12681883502449 deepks_edelta 0.098212748390754 -deepks_h_label 49.200817999369605 +deepks_h_label 49.20081782732545 deepks_vdelta 0.2590987354769193 deepks_phialpha 73.70574448733286 deepks_gevdm 54.0 diff --git a/tests/09_DeePKS/19_NO_KP_deepks_vdelta_1/result.ref b/tests/09_DeePKS/19_NO_KP_deepks_vdelta_1/result.ref index 439c16c85c7..71bd7db3bfd 100644 --- a/tests/09_DeePKS/19_NO_KP_deepks_vdelta_1/result.ref +++ b/tests/09_DeePKS/19_NO_KP_deepks_vdelta_1/result.ref @@ -1,10 +1,10 @@ -etotref -466.0446462495312 -etotperatomref -155.3482154165 +etotref -466.04464954011 +etotperatomref -155.3482165134 deepks_desc 2.332665 deepks_dm_eig 10.834969589334806 -deepks_e_label 17.12681871409799 +deepks_e_label 17.12681883502449 deepks_edelta 0.098212748390754 -deepks_h_label 98.40163599873918 +deepks_h_label 98.40163565465092 deepks_vdelta 0.5181974709538388 -deepks_vdp 354.13726669609065 +deepks_vdp 354.1372508497097 totaltimeref 1.17 diff --git a/tests/09_DeePKS/20_NO_KP_deepks_vdelta_2/result.ref b/tests/09_DeePKS/20_NO_KP_deepks_vdelta_2/result.ref index a3e62558020..f0386cd4246 100644 --- a/tests/09_DeePKS/20_NO_KP_deepks_vdelta_2/result.ref +++ b/tests/09_DeePKS/20_NO_KP_deepks_vdelta_2/result.ref @@ -1,10 +1,10 @@ -etotref -466.0446462495314 -etotperatomref -155.3482154165 +etotref -466.04464954011 +etotperatomref -155.3482165134 deepks_desc 2.332665 deepks_dm_eig 10.8349695893348 -deepks_e_label 17.126818714097997 +deepks_e_label 17.12681883502449 deepks_edelta 0.098212748390754 -deepks_h_label 98.40163599873917 +deepks_h_label 98.40163565465092 deepks_vdelta 0.5181974709538386 deepks_phialpha 147.41148897466576 deepks_gevdm 54.00000000000001 diff --git a/tests/09_DeePKS/21_NO_GO_deepks_vdelta_r_1/deepks_hrtot.csr.ref b/tests/09_DeePKS/21_NO_GO_deepks_vdelta_r_1/deepks_hrtot.csr.ref index ea8287df887..cb13772b355 100644 --- a/tests/09_DeePKS/21_NO_GO_deepks_vdelta_r_1/deepks_hrtot.csr.ref +++ b/tests/09_DeePKS/21_NO_GO_deepks_vdelta_r_1/deepks_hrtot.csr.ref @@ -11,95 +11,95 @@ Matrix number of H(R): 1 0 0 0 529 # CSR values - -8.42139155e-01 2.13560034e-01 -3.36017752e-02 -3.14637538e-01 4.57132629e-01 -5.72207207e-01 - 2.48586053e-01 -6.34452217e-02 -1.13629750e-01 -3.33182894e-01 -1.07978532e+00 -1.36777085e-02 - 6.93017165e-02 4.65704588e-01 -4.87114137e-01 -6.52190122e-03 -7.20142433e-03 -4.52266180e-02 - 1.10813482e-01 -3.76440291e-02 9.07445474e-04 1.79302594e-02 9.15248270e-02 2.13560034e-01 - 9.37556625e-01 -3.14859738e-03 -2.33944649e-02 2.74497854e-02 2.52274446e-01 1.62951301e-01 - 3.47490289e-02 1.25140359e-01 2.55578573e-02 2.06586080e-01 7.81894789e-02 6.09754178e-03 - 1.77835346e-01 -3.83773754e-01 1.66832411e-02 4.06247956e-02 6.06532453e-02 -1.23949950e-01 - 3.89203892e-02 1.23690092e-02 -4.91272483e-02 -6.21097039e-02 -3.36017752e-02 -3.14859738e-03 - 2.49597768e+00 -2.93720157e-02 3.30094209e-02 7.91811322e-03 2.78233152e-02 -3.57942723e-02 - 9.74883418e-03 1.32477604e-02 -4.25620698e-02 -1.19111441e-02 -2.15049909e-01 1.64782213e-02 - -2.49399882e-02 -1.41882654e-01 1.47251090e-02 -1.75065720e-02 -8.47667037e-02 -2.83000976e-01 - 3.92803600e-01 -1.91836366e-02 -7.69608232e-02 -3.14637538e-01 -2.33944649e-02 -2.93720157e-02 - 2.26416689e+00 3.02826901e-01 -1.05737310e-01 1.21242080e-01 -9.88998976e-03 -4.12344643e-02 - -9.20444134e-02 -3.82620899e-01 -8.78804812e-02 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1.69980786e-02 7.27561916e-03 -6.44290137e-02 -1.42883241e-02 -3.76440224e-02 + 3.89203937e-02 -2.83000975e-01 1.95706801e-02 -5.34574215e-02 -5.65273047e-02 5.44868332e-02 + -2.40022707e-01 7.61051723e-02 2.17216630e-01 -6.12884527e-02 3.26384532e-02 1.49196417e-01 + 7.25133303e-02 2.42060344e-02 -2.27278183e-02 -2.18240663e-02 -1.07288638e-02 1.69980786e-02 + 3.25919264e+00 -1.39433138e-02 -1.21431637e-02 -4.50290037e-02 9.07433379e-04 1.23690104e-02 + 3.92803599e-01 -7.66958279e-02 6.67403741e-02 -4.20147423e-02 4.49126099e-02 -3.01461735e-01 + 2.40209948e-01 1.62892965e-01 -3.83233877e-02 1.96737838e-02 7.90431211e-03 2.44662546e-02 + 9.09648111e-02 -4.41415011e-03 -1.06891931e-02 -2.99860150e-02 7.27561916e-03 -1.39433138e-02 + 3.19659162e+00 1.79856636e-02 -9.14133835e-02 1.79302600e-02 -4.91272460e-02 -1.91836338e-02 + -4.70084971e-01 -1.42410380e-01 8.66948923e-03 -4.46476757e-02 -4.73538561e-02 -4.30999798e-01 + 2.26476772e-01 6.83002451e-02 -3.51561540e-02 -9.52458543e-03 9.44934678e-02 1.74548202e-02 + 4.04293405e-03 1.34208077e-03 -7.61683453e-03 -6.44290137e-02 -1.21431637e-02 1.79856636e-02 + 3.12533131e+00 -1.50953903e-02 9.15248313e-02 -6.21097089e-02 -7.69608149e-02 -2.24200979e-01 + 5.21984013e-01 -8.16064956e-02 6.44017886e-02 2.40799106e-01 2.44261208e-01 4.41065752e-01 + 1.50430540e-03 -3.03468675e-03 2.42301262e-02 -1.58769669e-03 3.66021561e-01 -1.07180704e-02 + 1.62065850e-03 -1.22884368e-01 -1.42883241e-02 -4.50290037e-02 -9.14133835e-02 -1.50953903e-02 + 2.85905331e+00 # CSR column indices 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 0 1 2 3 4 5 6 7 8 diff --git a/tests/09_DeePKS/21_NO_GO_deepks_vdelta_r_1/result.ref b/tests/09_DeePKS/21_NO_GO_deepks_vdelta_r_1/result.ref index c5317c7f6ea..c4b8304dcd2 100644 --- a/tests/09_DeePKS/21_NO_GO_deepks_vdelta_r_1/result.ref +++ b/tests/09_DeePKS/21_NO_GO_deepks_vdelta_r_1/result.ref @@ -1,10 +1,10 @@ -etotref -466.0446462495313 -etotperatomref -155.3482154165 +etotref -466.04464954011 +etotperatomref -155.3482165134 deepks_desc 2.332665 deepks_dm_eig 10.834969589334802 -deepks_e_label 17.126818714097993 +deepks_e_label 17.12681883502449 deepks_edelta 0.098212748390754 deepks_hr_label_pass 0 deepks_vdelta_r_pass 0 -deepks_vdrp 177.06863334804484 +deepks_vdrp 177.0686254248549 totaltimeref 2.69 diff --git a/tests/09_DeePKS/22_NO_GO_deepks_vdelta_r_2/deepks_hrtot.csr.ref b/tests/09_DeePKS/22_NO_GO_deepks_vdelta_r_2/deepks_hrtot.csr.ref index ea8287df887..cb13772b355 100644 --- a/tests/09_DeePKS/22_NO_GO_deepks_vdelta_r_2/deepks_hrtot.csr.ref +++ b/tests/09_DeePKS/22_NO_GO_deepks_vdelta_r_2/deepks_hrtot.csr.ref @@ -11,95 +11,95 @@ Matrix number of H(R): 1 0 0 0 529 # CSR values - -8.42139155e-01 2.13560034e-01 -3.36017752e-02 -3.14637538e-01 4.57132629e-01 -5.72207207e-01 - 2.48586053e-01 -6.34452217e-02 -1.13629750e-01 -3.33182894e-01 -1.07978532e+00 -1.36777085e-02 - 6.93017165e-02 4.65704588e-01 -4.87114137e-01 -6.52190122e-03 -7.20142433e-03 -4.52266180e-02 - 1.10813482e-01 -3.76440291e-02 9.07445474e-04 1.79302594e-02 9.15248270e-02 2.13560034e-01 - 9.37556625e-01 -3.14859738e-03 -2.33944649e-02 2.74497854e-02 2.52274446e-01 1.62951301e-01 - 3.47490289e-02 1.25140359e-01 2.55578573e-02 2.06586080e-01 7.81894789e-02 6.09754178e-03 - 1.77835346e-01 -3.83773754e-01 1.66832411e-02 4.06247956e-02 6.06532453e-02 -1.23949950e-01 - 3.89203892e-02 1.23690092e-02 -4.91272483e-02 -6.21097039e-02 -3.36017752e-02 -3.14859738e-03 - 2.49597768e+00 -2.93720157e-02 3.30094209e-02 7.91811322e-03 2.78233152e-02 -3.57942723e-02 - 9.74883418e-03 1.32477604e-02 -4.25620698e-02 -1.19111441e-02 -2.15049909e-01 1.64782213e-02 - -2.49399882e-02 -1.41882654e-01 1.47251090e-02 -1.75065720e-02 -8.47667037e-02 -2.83000976e-01 - 3.92803600e-01 -1.91836366e-02 -7.69608232e-02 -3.14637538e-01 -2.33944649e-02 -2.93720157e-02 - 2.26416689e+00 3.02826901e-01 -1.05737310e-01 1.21242080e-01 -9.88998976e-03 -4.12344643e-02 - -9.20444134e-02 -3.82620899e-01 -8.78804812e-02 2.28152263e-02 -4.37649932e-02 -2.09197960e-01 - 1.50452608e-02 -3.49150675e-02 -1.25615308e-01 -1.96101395e-01 1.95706801e-02 -7.66958153e-02 - -4.70084967e-01 -2.24200986e-01 4.57132629e-01 2.74497854e-02 3.30094209e-02 3.02826901e-01 - 2.06576527e+00 3.40260290e-01 -3.15011221e-02 6.21790020e-02 9.87640217e-02 3.18364644e-01 - 5.39709703e-01 1.03433962e-01 -4.07168025e-02 -2.70666422e-01 6.21131763e-02 -1.83208681e-02 - -1.28861800e-01 -9.97111502e-04 2.24557281e-01 -5.34574154e-02 6.67403613e-02 -1.42410377e-01 - 5.21984012e-01 -5.72207207e-01 2.52274446e-01 7.91811322e-03 -1.05737310e-01 3.40260290e-01 - -8.53146210e-01 2.07169977e-01 -1.31680199e-01 -3.35705598e-01 -4.42564160e-01 -1.09369205e+00 - -1.90237047e-02 1.70395478e-01 4.82318957e-01 4.53926155e-01 4.70850939e-03 -2.31333706e-03 - 5.11988670e-02 1.02538583e-01 -5.65273102e-02 -4.20147425e-02 8.66949293e-03 -8.16065045e-02 - 2.48586053e-01 1.62951301e-01 2.78233152e-02 1.21242080e-01 -3.15011221e-02 2.07169977e-01 - 9.32647542e-01 -1.07574752e-02 -2.91940267e-02 -3.14960053e-02 1.96304474e-01 7.49496232e-02 - 8.84258573e-02 1.94181929e-01 3.75281737e-01 4.71707157e-03 4.31360828e-02 -6.12567491e-02 - -1.22835461e-01 5.44868338e-02 4.49125975e-02 -4.46476715e-02 6.44017790e-02 -6.34452217e-02 - 3.47490289e-02 -3.57942723e-02 -9.88998976e-03 6.21790020e-02 -1.31680199e-01 -1.07574752e-02 - 2.45482352e+00 -9.70412253e-02 -1.17589486e-01 -1.55743124e-01 -3.08025885e-02 -1.93825453e-01 - 7.49106047e-02 7.67307015e-02 -1.31761359e-01 4.12779989e-02 4.21168905e-02 -2.58527314e-01 - -2.40022698e-01 -3.01461726e-01 -4.73538577e-02 2.40799101e-01 -1.13629750e-01 1.25140359e-01 - 9.74883418e-03 -4.12344643e-02 9.87640217e-02 -3.35705598e-01 -2.91940267e-02 -9.70412253e-02 - 2.23408269e+00 -3.00413688e-01 -4.00920592e-01 -8.44788438e-02 6.85198141e-02 -3.49069246e-02 - 2.02361081e-01 4.09472837e-02 -3.39255784e-02 1.16580342e-01 -1.39562172e-01 7.61051735e-02 - 2.40209948e-01 -4.30999789e-01 2.44261212e-01 -3.33182894e-01 2.55578573e-02 1.32477604e-02 - -9.20444134e-02 3.18364644e-01 -4.42564160e-01 -3.14960053e-02 -1.17589486e-01 -3.00413688e-01 - 2.09720395e+00 -5.14106005e-01 -8.89909509e-02 9.25885432e-02 2.64280216e-01 2.02380936e-02 - 4.30137100e-02 1.19986101e-01 -2.78950157e-02 -1.34583694e-01 2.17216619e-01 1.62892970e-01 - 2.26476757e-01 4.41065742e-01 -1.07978532e+00 2.06586080e-01 -4.25620698e-02 -3.82620899e-01 - 5.39709703e-01 -1.09369205e+00 1.96304474e-01 -1.55743124e-01 -4.00920592e-01 -5.14106005e-01 - -1.70551019e+00 1.06926692e-01 6.48377799e-02 2.55621504e-01 -7.05513855e-03 -6.53262001e-03 - -2.62420486e-02 1.97123270e-03 1.66492185e-01 -6.12884628e-02 -3.83233379e-02 6.83002495e-02 - 1.50430269e-03 -1.36777085e-02 7.81894789e-02 -1.19111441e-02 -8.78804812e-02 1.03433962e-01 - -1.90237047e-02 7.49496232e-02 -3.08025885e-02 -8.44788438e-02 -8.89909509e-02 1.06926692e-01 - 7.63260196e-01 -2.08318173e-02 -8.28365024e-02 4.08180540e-03 4.97740412e-02 1.97455595e-01 - -8.62176619e-03 -8.85539175e-02 3.26384466e-02 1.96738313e-02 -3.51561501e-02 -3.03468753e-03 - 6.93017165e-02 6.09754178e-03 -2.15049909e-01 2.28152263e-02 -4.07168025e-02 1.70395478e-01 - 8.84258573e-02 -1.93825453e-01 6.85198141e-02 9.25885432e-02 6.48377799e-02 -2.08318173e-02 - -4.74793119e-01 -4.18760705e-02 -2.57975469e-02 1.33365368e-01 1.11493932e-02 6.70242285e-03 - 1.52895334e-02 1.49196407e-01 7.90427517e-03 -9.52459135e-03 2.42301230e-02 4.65704588e-01 - 1.77835346e-01 1.64782213e-02 -4.37649932e-02 -2.70666422e-01 4.82318957e-01 1.94181929e-01 - 7.49106047e-02 -3.49069246e-02 2.64280216e-01 2.55621504e-01 -8.28365024e-02 -4.18760705e-02 - -6.25265173e-01 1.17555398e-03 1.11519951e-02 1.74107470e-01 -1.61803923e-03 -1.81048729e-01 - 7.25133275e-02 2.44662513e-02 9.44934869e-02 -1.58764559e-03 -4.87114137e-01 -3.83773754e-01 - -2.49399882e-02 -2.09197960e-01 6.21131763e-02 4.53926155e-01 3.75281737e-01 7.67307015e-02 - 2.02361081e-01 2.02380936e-02 -7.05513855e-03 4.08180540e-03 -2.57975469e-02 1.17555398e-03 - -7.15159558e-01 6.69608610e-03 -1.64306016e-03 1.99228345e-01 1.55736644e-02 2.42060313e-02 - 9.09648199e-02 1.74548264e-02 3.66021504e-01 -6.52190122e-03 1.66832411e-02 -1.41882654e-01 - 1.50452608e-02 -1.83208681e-02 4.70850939e-03 4.71707157e-03 -1.31761359e-01 4.09472837e-02 - 4.30137100e-02 -6.53262001e-03 4.97740412e-02 1.33365368e-01 1.11519951e-02 6.69608610e-03 - 8.75534128e-01 -2.72099926e-02 -1.63938737e-02 6.36002383e-03 -2.27278226e-02 -4.41418646e-03 - 4.04293009e-03 -1.07180747e-02 -7.20142433e-03 4.06247956e-02 1.47251090e-02 -3.49150675e-02 - -1.28861800e-01 -2.31333706e-03 4.31360828e-02 4.12779989e-02 -3.39255784e-02 1.19986101e-01 - -2.62420486e-02 1.97455595e-01 1.11493932e-02 1.74107470e-01 -1.64306016e-03 -2.72099926e-02 - 7.76367997e-01 3.07861368e-03 5.68914202e-02 -2.18240775e-02 -1.06891975e-02 1.34209847e-03 - 1.62068861e-03 -4.52266180e-02 6.06532453e-02 -1.75065720e-02 -1.25615308e-01 -9.97111502e-04 - 5.11988670e-02 -6.12567491e-02 4.21168905e-02 1.16580342e-01 -2.78950157e-02 1.97123270e-03 - -8.62176619e-03 6.70242285e-03 -1.61803923e-03 1.99228345e-01 -1.63938737e-02 3.07861368e-03 - 7.16371604e-01 -7.86312674e-03 -1.07288681e-02 -2.99860183e-02 -7.61682447e-03 -1.22884411e-01 - 1.10813482e-01 -1.23949950e-01 -8.47667037e-02 -1.96101395e-01 2.24557281e-01 1.02538583e-01 - -1.22835461e-01 -2.58527314e-01 -1.39562172e-01 -1.34583694e-01 1.66492185e-01 -8.85539175e-02 - 1.52895334e-02 -1.81048729e-01 1.55736644e-02 6.36002383e-03 5.68914202e-02 -7.86312674e-03 - 3.19890829e+00 1.69980721e-02 7.27564024e-03 -6.44290037e-02 -1.42883257e-02 -3.76440291e-02 - 3.89203892e-02 -2.83000976e-01 1.95706801e-02 -5.34574154e-02 -5.65273102e-02 5.44868338e-02 - -2.40022698e-01 7.61051735e-02 2.17216619e-01 -6.12884628e-02 3.26384466e-02 1.49196407e-01 - 7.25133275e-02 2.42060313e-02 -2.27278226e-02 -2.18240775e-02 -1.07288681e-02 1.69980721e-02 - 3.25919261e+00 -1.39433221e-02 -1.21431782e-02 -4.50289801e-02 9.07445474e-04 1.23690092e-02 - 3.92803600e-01 -7.66958153e-02 6.67403613e-02 -4.20147425e-02 4.49125975e-02 -3.01461726e-01 - 2.40209948e-01 1.62892970e-01 -3.83233379e-02 1.96738313e-02 7.90427517e-03 2.44662513e-02 - 9.09648199e-02 -4.41418646e-03 -1.06891975e-02 -2.99860183e-02 7.27564024e-03 -1.39433221e-02 - 3.19659161e+00 1.79856549e-02 -9.14133918e-02 1.79302594e-02 -4.91272483e-02 -1.91836366e-02 - -4.70084967e-01 -1.42410377e-01 8.66949293e-03 -4.46476715e-02 -4.73538577e-02 -4.30999789e-01 - 2.26476757e-01 6.83002495e-02 -3.51561501e-02 -9.52459135e-03 9.44934869e-02 1.74548264e-02 - 4.04293009e-03 1.34209847e-03 -7.61682447e-03 -6.44290037e-02 -1.21431782e-02 1.79856549e-02 - 3.12533121e+00 -1.50953896e-02 9.15248270e-02 -6.21097039e-02 -7.69608232e-02 -2.24200986e-01 - 5.21984012e-01 -8.16065045e-02 6.44017790e-02 2.40799101e-01 2.44261212e-01 4.41065742e-01 - 1.50430269e-03 -3.03468753e-03 2.42301230e-02 -1.58764559e-03 3.66021504e-01 -1.07180747e-02 - 1.62068861e-03 -1.22884411e-01 -1.42883257e-02 -4.50289801e-02 -9.14133918e-02 -1.50953896e-02 - 2.85905327e+00 + -8.42139149e-01 2.13560049e-01 -3.36017892e-02 -3.14637533e-01 4.57132597e-01 -5.72207200e-01 + 2.48586053e-01 -6.34452218e-02 -1.13629746e-01 -3.33182882e-01 -1.07978530e+00 -1.36776977e-02 + 6.93017220e-02 4.65704595e-01 -4.87114139e-01 -6.52189244e-03 -7.20142202e-03 -4.52266114e-02 + 1.10813475e-01 -3.76440224e-02 9.07433379e-04 1.79302600e-02 9.15248313e-02 2.13560049e-01 + 9.37556660e-01 -3.14861684e-03 -2.33944731e-02 2.74497662e-02 2.52274439e-01 1.62951300e-01 + 3.47490289e-02 1.25140355e-01 2.55578522e-02 2.06586067e-01 7.81894750e-02 6.09754406e-03 + 1.77835340e-01 -3.83773744e-01 1.66832401e-02 4.06247962e-02 6.06532462e-02 -1.23949948e-01 + 3.89203937e-02 1.23690104e-02 -4.91272460e-02 -6.21097089e-02 -3.36017892e-02 -3.14861684e-03 + 2.49597766e+00 -2.93720190e-02 3.30094167e-02 7.91811218e-03 2.78233164e-02 -3.57942724e-02 + 9.74883333e-03 1.32477585e-02 -4.25620734e-02 -1.19111444e-02 -2.15049903e-01 1.64782228e-02 + -2.49399896e-02 -1.41882647e-01 1.47251077e-02 -1.75065697e-02 -8.47667019e-02 -2.83000975e-01 + 3.92803599e-01 -1.91836338e-02 -7.69608149e-02 -3.14637533e-01 -2.33944731e-02 -2.93720190e-02 + 2.26416688e+00 3.02826904e-01 -1.05737308e-01 1.21242077e-01 -9.88998992e-03 -4.12344632e-02 + -9.20444099e-02 -3.82620891e-01 -8.78804797e-02 2.28152341e-02 -4.37649808e-02 -2.09197959e-01 + 1.50452697e-02 -3.49150509e-02 -1.25615310e-01 -1.96101397e-01 1.95706801e-02 -7.66958279e-02 + -4.70084971e-01 -2.24200979e-01 4.57132597e-01 2.74497662e-02 3.30094167e-02 3.02826904e-01 + 2.06576528e+00 3.40260282e-01 -3.15011151e-02 6.21790009e-02 9.87640180e-02 3.18364632e-01 + 5.39709683e-01 1.03433959e-01 -4.07168131e-02 -2.70666428e-01 6.21131792e-02 -1.83208810e-02 + -1.28861818e-01 -9.97096056e-04 2.24557296e-01 -5.34574215e-02 6.67403741e-02 -1.42410380e-01 + 5.21984013e-01 -5.72207200e-01 2.52274439e-01 7.91811218e-03 -1.05737308e-01 3.40260282e-01 + -8.53146183e-01 2.07169982e-01 -1.31680199e-01 -3.35705586e-01 -4.42564149e-01 -1.09369202e+00 + -1.90237036e-02 1.70395477e-01 4.82318953e-01 4.53926133e-01 4.70851860e-03 -2.31333295e-03 + 5.11988669e-02 1.02538568e-01 -5.65273047e-02 -4.20147423e-02 8.66948923e-03 -8.16064956e-02 + 2.48586053e-01 1.62951300e-01 2.78233164e-02 1.21242077e-01 -3.15011151e-02 2.07169982e-01 + 9.32647553e-01 -1.07574706e-02 -2.91940226e-02 -3.14960091e-02 1.96304469e-01 7.49496200e-02 + 8.84258529e-02 1.94181919e-01 3.75281728e-01 4.71706632e-03 4.31360849e-02 -6.12567557e-02 + -1.22835463e-01 5.44868332e-02 4.49126099e-02 -4.46476757e-02 6.44017886e-02 -6.34452218e-02 + 3.47490289e-02 -3.57942724e-02 -9.88998992e-03 6.21790009e-02 -1.31680199e-01 -1.07574706e-02 + 2.45482355e+00 -9.70412234e-02 -1.17589490e-01 -1.55743121e-01 -3.08025831e-02 -1.93825436e-01 + 7.49105997e-02 7.67306948e-02 -1.31761357e-01 4.12779958e-02 4.21168844e-02 -2.58527325e-01 + -2.40022707e-01 -3.01461735e-01 -4.73538561e-02 2.40799106e-01 -1.13629746e-01 1.25140355e-01 + 9.74883333e-03 -4.12344632e-02 9.87640180e-02 -3.35705586e-01 -2.91940226e-02 -9.70412234e-02 + 2.23408270e+00 -3.00413676e-01 -4.00920576e-01 -8.44788401e-02 6.85198132e-02 -3.49069211e-02 + 2.02361064e-01 4.09472902e-02 -3.39255768e-02 1.16580335e-01 -1.39562182e-01 7.61051723e-02 + 2.40209948e-01 -4.30999798e-01 2.44261208e-01 -3.33182882e-01 2.55578522e-02 1.32477585e-02 + -9.20444099e-02 3.18364632e-01 -4.42564149e-01 -3.14960091e-02 -1.17589490e-01 -3.00413676e-01 + 2.09720398e+00 -5.14105978e-01 -8.89909420e-02 9.25885429e-02 2.64280204e-01 2.02380829e-02 + 4.30137182e-02 1.19986102e-01 -2.78950240e-02 -1.34583710e-01 2.17216630e-01 1.62892965e-01 + 2.26476772e-01 4.41065752e-01 -1.07978530e+00 2.06586067e-01 -4.25620734e-02 -3.82620891e-01 + 5.39709683e-01 -1.09369202e+00 1.96304469e-01 -1.55743121e-01 -4.00920576e-01 -5.14105978e-01 + -1.70551012e+00 1.06926722e-01 6.48378113e-02 2.55621535e-01 -7.05515658e-03 -6.53258283e-03 + -2.62420242e-02 1.97122538e-03 1.66492135e-01 -6.12884527e-02 -3.83233877e-02 6.83002451e-02 + 1.50430540e-03 -1.36776977e-02 7.81894750e-02 -1.19111444e-02 -8.78804797e-02 1.03433959e-01 + -1.90237036e-02 7.49496200e-02 -3.08025831e-02 -8.44788401e-02 -8.89909420e-02 1.06926722e-01 + 7.63260223e-01 -2.08317824e-02 -8.28364790e-02 4.08180530e-03 4.97740703e-02 1.97455623e-01 + -8.62178009e-03 -8.85539600e-02 3.26384532e-02 1.96737838e-02 -3.51561540e-02 -3.03468675e-03 + 6.93017220e-02 6.09754406e-03 -2.15049903e-01 2.28152341e-02 -4.07168131e-02 1.70395477e-01 + 8.84258529e-02 -1.93825436e-01 6.85198132e-02 9.25885429e-02 6.48378113e-02 -2.08317824e-02 + -4.74793068e-01 -4.18761208e-02 -2.57975250e-02 1.33365382e-01 1.11493507e-02 6.70243818e-03 + 1.52895678e-02 1.49196417e-01 7.90431211e-03 -9.52458543e-03 2.42301262e-02 4.65704595e-01 + 1.77835340e-01 1.64782228e-02 -4.37649808e-02 -2.70666428e-01 4.82318953e-01 1.94181919e-01 + 7.49105997e-02 -3.49069211e-02 2.64280204e-01 2.55621535e-01 -8.28364790e-02 -4.18761208e-02 + -6.25265267e-01 1.17564194e-03 1.11519528e-02 1.74107366e-01 -1.61796825e-03 -1.81048745e-01 + 7.25133303e-02 2.44662546e-02 9.44934678e-02 -1.58769669e-03 -4.87114139e-01 -3.83773744e-01 + -2.49399896e-02 -2.09197959e-01 6.21131792e-02 4.53926133e-01 3.75281728e-01 7.67306948e-02 + 2.02361064e-01 2.02380829e-02 -7.05515658e-03 4.08180530e-03 -2.57975250e-02 1.17564194e-03 + -7.15159530e-01 6.69610142e-03 -1.64298939e-03 1.99228343e-01 1.55737120e-02 2.42060344e-02 + 9.09648111e-02 1.74548202e-02 3.66021561e-01 -6.52189244e-03 1.66832401e-02 -1.41882647e-01 + 1.50452697e-02 -1.83208810e-02 4.70851860e-03 4.71706632e-03 -1.31761357e-01 4.09472902e-02 + 4.30137182e-02 -6.53258283e-03 4.97740703e-02 1.33365382e-01 1.11519528e-02 6.69610142e-03 + 8.75534140e-01 -2.72100260e-02 -1.63938584e-02 6.36005835e-03 -2.27278183e-02 -4.41415011e-03 + 4.04293405e-03 -1.07180704e-02 -7.20142202e-03 4.06247962e-02 1.47251077e-02 -3.49150509e-02 + -1.28861818e-01 -2.31333295e-03 4.31360849e-02 4.12779958e-02 -3.39255768e-02 1.19986102e-01 + -2.62420242e-02 1.97455623e-01 1.11493507e-02 1.74107366e-01 -1.64298939e-03 -2.72100260e-02 + 7.76367911e-01 3.07867503e-03 5.68914082e-02 -2.18240663e-02 -1.06891931e-02 1.34208077e-03 + 1.62065850e-03 -4.52266114e-02 6.06532462e-02 -1.75065697e-02 -1.25615310e-01 -9.97096056e-04 + 5.11988669e-02 -6.12567557e-02 4.21168844e-02 1.16580335e-01 -2.78950240e-02 1.97122538e-03 + -8.62178009e-03 6.70243818e-03 -1.61796825e-03 1.99228343e-01 -1.63938584e-02 3.07867503e-03 + 7.16371596e-01 -7.86309391e-03 -1.07288638e-02 -2.99860150e-02 -7.61683453e-03 -1.22884368e-01 + 1.10813475e-01 -1.23949948e-01 -8.47667019e-02 -1.96101397e-01 2.24557296e-01 1.02538568e-01 + -1.22835463e-01 -2.58527325e-01 -1.39562182e-01 -1.34583710e-01 1.66492135e-01 -8.85539600e-02 + 1.52895678e-02 -1.81048745e-01 1.55737120e-02 6.36005835e-03 5.68914082e-02 -7.86309391e-03 + 3.19890835e+00 1.69980786e-02 7.27561916e-03 -6.44290137e-02 -1.42883241e-02 -3.76440224e-02 + 3.89203937e-02 -2.83000975e-01 1.95706801e-02 -5.34574215e-02 -5.65273047e-02 5.44868332e-02 + -2.40022707e-01 7.61051723e-02 2.17216630e-01 -6.12884527e-02 3.26384532e-02 1.49196417e-01 + 7.25133303e-02 2.42060344e-02 -2.27278183e-02 -2.18240663e-02 -1.07288638e-02 1.69980786e-02 + 3.25919264e+00 -1.39433138e-02 -1.21431637e-02 -4.50290037e-02 9.07433379e-04 1.23690104e-02 + 3.92803599e-01 -7.66958279e-02 6.67403741e-02 -4.20147423e-02 4.49126099e-02 -3.01461735e-01 + 2.40209948e-01 1.62892965e-01 -3.83233877e-02 1.96737838e-02 7.90431211e-03 2.44662546e-02 + 9.09648111e-02 -4.41415011e-03 -1.06891931e-02 -2.99860150e-02 7.27561916e-03 -1.39433138e-02 + 3.19659162e+00 1.79856636e-02 -9.14133835e-02 1.79302600e-02 -4.91272460e-02 -1.91836338e-02 + -4.70084971e-01 -1.42410380e-01 8.66948923e-03 -4.46476757e-02 -4.73538561e-02 -4.30999798e-01 + 2.26476772e-01 6.83002451e-02 -3.51561540e-02 -9.52458543e-03 9.44934678e-02 1.74548202e-02 + 4.04293405e-03 1.34208077e-03 -7.61683453e-03 -6.44290137e-02 -1.21431637e-02 1.79856636e-02 + 3.12533131e+00 -1.50953903e-02 9.15248313e-02 -6.21097089e-02 -7.69608149e-02 -2.24200979e-01 + 5.21984013e-01 -8.16064956e-02 6.44017886e-02 2.40799106e-01 2.44261208e-01 4.41065752e-01 + 1.50430540e-03 -3.03468675e-03 2.42301262e-02 -1.58769669e-03 3.66021561e-01 -1.07180704e-02 + 1.62065850e-03 -1.22884368e-01 -1.42883241e-02 -4.50290037e-02 -9.14133835e-02 -1.50953903e-02 + 2.85905331e+00 # CSR column indices 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 0 1 2 3 4 5 6 7 8 diff --git a/tests/09_DeePKS/22_NO_GO_deepks_vdelta_r_2/result.ref b/tests/09_DeePKS/22_NO_GO_deepks_vdelta_r_2/result.ref index 4df6f2f9aa6..269a6886332 100644 --- a/tests/09_DeePKS/22_NO_GO_deepks_vdelta_r_2/result.ref +++ b/tests/09_DeePKS/22_NO_GO_deepks_vdelta_r_2/result.ref @@ -1,8 +1,8 @@ -etotref -466.0446462495312 -etotperatomref -155.3482154165 +etotref -466.04464954011 +etotperatomref -155.3482165134 deepks_desc 2.332665 deepks_dm_eig 10.834969589334799 -deepks_e_label 17.12681871409799 +deepks_e_label 17.12681883502449 deepks_edelta 0.098212748390754 deepks_hr_label_pass 0 deepks_vdelta_r_pass 0 diff --git a/tests/09_DeePKS/23_NO_KP_deepks_vdelta_r_1/deepks_hrtot.csr.ref b/tests/09_DeePKS/23_NO_KP_deepks_vdelta_r_1/deepks_hrtot.csr.ref index ea8287df887..cb13772b355 100644 --- a/tests/09_DeePKS/23_NO_KP_deepks_vdelta_r_1/deepks_hrtot.csr.ref +++ b/tests/09_DeePKS/23_NO_KP_deepks_vdelta_r_1/deepks_hrtot.csr.ref @@ -11,95 +11,95 @@ Matrix number of H(R): 1 0 0 0 529 # CSR values - -8.42139155e-01 2.13560034e-01 -3.36017752e-02 -3.14637538e-01 4.57132629e-01 -5.72207207e-01 - 2.48586053e-01 -6.34452217e-02 -1.13629750e-01 -3.33182894e-01 -1.07978532e+00 -1.36777085e-02 - 6.93017165e-02 4.65704588e-01 -4.87114137e-01 -6.52190122e-03 -7.20142433e-03 -4.52266180e-02 - 1.10813482e-01 -3.76440291e-02 9.07445474e-04 1.79302594e-02 9.15248270e-02 2.13560034e-01 - 9.37556625e-01 -3.14859738e-03 -2.33944649e-02 2.74497854e-02 2.52274446e-01 1.62951301e-01 - 3.47490289e-02 1.25140359e-01 2.55578573e-02 2.06586080e-01 7.81894789e-02 6.09754178e-03 - 1.77835346e-01 -3.83773754e-01 1.66832411e-02 4.06247956e-02 6.06532453e-02 -1.23949950e-01 - 3.89203892e-02 1.23690092e-02 -4.91272483e-02 -6.21097039e-02 -3.36017752e-02 -3.14859738e-03 - 2.49597768e+00 -2.93720157e-02 3.30094209e-02 7.91811322e-03 2.78233152e-02 -3.57942723e-02 - 9.74883418e-03 1.32477604e-02 -4.25620698e-02 -1.19111441e-02 -2.15049909e-01 1.64782213e-02 - -2.49399882e-02 -1.41882654e-01 1.47251090e-02 -1.75065720e-02 -8.47667037e-02 -2.83000976e-01 - 3.92803600e-01 -1.91836366e-02 -7.69608232e-02 -3.14637538e-01 -2.33944649e-02 -2.93720157e-02 - 2.26416689e+00 3.02826901e-01 -1.05737310e-01 1.21242080e-01 -9.88998976e-03 -4.12344643e-02 - -9.20444134e-02 -3.82620899e-01 -8.78804812e-02 2.28152263e-02 -4.37649932e-02 -2.09197960e-01 - 1.50452608e-02 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3.89203937e-02 -2.83000975e-01 1.95706801e-02 -5.34574215e-02 -5.65273047e-02 5.44868332e-02 + -2.40022707e-01 7.61051723e-02 2.17216630e-01 -6.12884527e-02 3.26384532e-02 1.49196417e-01 + 7.25133303e-02 2.42060344e-02 -2.27278183e-02 -2.18240663e-02 -1.07288638e-02 1.69980786e-02 + 3.25919264e+00 -1.39433138e-02 -1.21431637e-02 -4.50290037e-02 9.07433379e-04 1.23690104e-02 + 3.92803599e-01 -7.66958279e-02 6.67403741e-02 -4.20147423e-02 4.49126099e-02 -3.01461735e-01 + 2.40209948e-01 1.62892965e-01 -3.83233877e-02 1.96737838e-02 7.90431211e-03 2.44662546e-02 + 9.09648111e-02 -4.41415011e-03 -1.06891931e-02 -2.99860150e-02 7.27561916e-03 -1.39433138e-02 + 3.19659162e+00 1.79856636e-02 -9.14133835e-02 1.79302600e-02 -4.91272460e-02 -1.91836338e-02 + -4.70084971e-01 -1.42410380e-01 8.66948923e-03 -4.46476757e-02 -4.73538561e-02 -4.30999798e-01 + 2.26476772e-01 6.83002451e-02 -3.51561540e-02 -9.52458543e-03 9.44934678e-02 1.74548202e-02 + 4.04293405e-03 1.34208077e-03 -7.61683453e-03 -6.44290137e-02 -1.21431637e-02 1.79856636e-02 + 3.12533131e+00 -1.50953903e-02 9.15248313e-02 -6.21097089e-02 -7.69608149e-02 -2.24200979e-01 + 5.21984013e-01 -8.16064956e-02 6.44017886e-02 2.40799106e-01 2.44261208e-01 4.41065752e-01 + 1.50430540e-03 -3.03468675e-03 2.42301262e-02 -1.58769669e-03 3.66021561e-01 -1.07180704e-02 + 1.62065850e-03 -1.22884368e-01 -1.42883241e-02 -4.50290037e-02 -9.14133835e-02 -1.50953903e-02 + 2.85905331e+00 # CSR column indices 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 0 1 2 3 4 5 6 7 8 diff --git a/tests/09_DeePKS/23_NO_KP_deepks_vdelta_r_1/result.ref b/tests/09_DeePKS/23_NO_KP_deepks_vdelta_r_1/result.ref index ddc612b63b5..443c06805d7 100644 --- a/tests/09_DeePKS/23_NO_KP_deepks_vdelta_r_1/result.ref +++ b/tests/09_DeePKS/23_NO_KP_deepks_vdelta_r_1/result.ref @@ -1,10 +1,10 @@ -etotref -466.0446462495316 -etotperatomref -155.3482154165 +etotref -466.04464954011 +etotperatomref -155.3482165134 deepks_desc 2.332665 deepks_dm_eig 10.834969589334799 -deepks_e_label 17.126818714098004 +deepks_e_label 17.12681883502449 deepks_edelta 0.098212748390754 deepks_hr_label_pass 0 deepks_vdelta_r_pass 0 -deepks_vdrp 177.06863334804507 +deepks_vdrp 177.0686254248549 totaltimeref 3.58 diff --git a/tests/09_DeePKS/24_NO_KP_deepks_vdelta_r_2/deepks_hrtot.csr.ref b/tests/09_DeePKS/24_NO_KP_deepks_vdelta_r_2/deepks_hrtot.csr.ref index ea8287df887..cb13772b355 100644 --- a/tests/09_DeePKS/24_NO_KP_deepks_vdelta_r_2/deepks_hrtot.csr.ref +++ b/tests/09_DeePKS/24_NO_KP_deepks_vdelta_r_2/deepks_hrtot.csr.ref @@ -11,95 +11,95 @@ Matrix number of H(R): 1 0 0 0 529 # CSR values - -8.42139155e-01 2.13560034e-01 -3.36017752e-02 -3.14637538e-01 4.57132629e-01 -5.72207207e-01 - 2.48586053e-01 -6.34452217e-02 -1.13629750e-01 -3.33182894e-01 -1.07978532e+00 -1.36777085e-02 - 6.93017165e-02 4.65704588e-01 -4.87114137e-01 -6.52190122e-03 -7.20142433e-03 -4.52266180e-02 - 1.10813482e-01 -3.76440291e-02 9.07445474e-04 1.79302594e-02 9.15248270e-02 2.13560034e-01 - 9.37556625e-01 -3.14859738e-03 -2.33944649e-02 2.74497854e-02 2.52274446e-01 1.62951301e-01 - 3.47490289e-02 1.25140359e-01 2.55578573e-02 2.06586080e-01 7.81894789e-02 6.09754178e-03 - 1.77835346e-01 -3.83773754e-01 1.66832411e-02 4.06247956e-02 6.06532453e-02 -1.23949950e-01 - 3.89203892e-02 1.23690092e-02 -4.91272483e-02 -6.21097039e-02 -3.36017752e-02 -3.14859738e-03 - 2.49597768e+00 -2.93720157e-02 3.30094209e-02 7.91811322e-03 2.78233152e-02 -3.57942723e-02 - 9.74883418e-03 1.32477604e-02 -4.25620698e-02 -1.19111441e-02 -2.15049909e-01 1.64782213e-02 - -2.49399882e-02 -1.41882654e-01 1.47251090e-02 -1.75065720e-02 -8.47667037e-02 -2.83000976e-01 - 3.92803600e-01 -1.91836366e-02 -7.69608232e-02 -3.14637538e-01 -2.33944649e-02 -2.93720157e-02 - 2.26416689e+00 3.02826901e-01 -1.05737310e-01 1.21242080e-01 -9.88998976e-03 -4.12344643e-02 - -9.20444134e-02 -3.82620899e-01 -8.78804812e-02 2.28152263e-02 -4.37649932e-02 -2.09197960e-01 - 1.50452608e-02 -3.49150675e-02 -1.25615308e-01 -1.96101395e-01 1.95706801e-02 -7.66958153e-02 - -4.70084967e-01 -2.24200986e-01 4.57132629e-01 2.74497854e-02 3.30094209e-02 3.02826901e-01 - 2.06576527e+00 3.40260290e-01 -3.15011221e-02 6.21790020e-02 9.87640217e-02 3.18364644e-01 - 5.39709703e-01 1.03433962e-01 -4.07168025e-02 -2.70666422e-01 6.21131763e-02 -1.83208681e-02 - -1.28861800e-01 -9.97111502e-04 2.24557281e-01 -5.34574154e-02 6.67403613e-02 -1.42410377e-01 - 5.21984012e-01 -5.72207207e-01 2.52274446e-01 7.91811322e-03 -1.05737310e-01 3.40260290e-01 - -8.53146210e-01 2.07169977e-01 -1.31680199e-01 -3.35705598e-01 -4.42564160e-01 -1.09369205e+00 - -1.90237047e-02 1.70395478e-01 4.82318957e-01 4.53926155e-01 4.70850939e-03 -2.31333706e-03 - 5.11988670e-02 1.02538583e-01 -5.65273102e-02 -4.20147425e-02 8.66949293e-03 -8.16065045e-02 - 2.48586053e-01 1.62951301e-01 2.78233152e-02 1.21242080e-01 -3.15011221e-02 2.07169977e-01 - 9.32647542e-01 -1.07574752e-02 -2.91940267e-02 -3.14960053e-02 1.96304474e-01 7.49496232e-02 - 8.84258573e-02 1.94181929e-01 3.75281737e-01 4.71707157e-03 4.31360828e-02 -6.12567491e-02 - -1.22835461e-01 5.44868338e-02 4.49125975e-02 -4.46476715e-02 6.44017790e-02 -6.34452217e-02 - 3.47490289e-02 -3.57942723e-02 -9.88998976e-03 6.21790020e-02 -1.31680199e-01 -1.07574752e-02 - 2.45482352e+00 -9.70412253e-02 -1.17589486e-01 -1.55743124e-01 -3.08025885e-02 -1.93825453e-01 - 7.49106047e-02 7.67307015e-02 -1.31761359e-01 4.12779989e-02 4.21168905e-02 -2.58527314e-01 - -2.40022698e-01 -3.01461726e-01 -4.73538577e-02 2.40799101e-01 -1.13629750e-01 1.25140359e-01 - 9.74883418e-03 -4.12344643e-02 9.87640217e-02 -3.35705598e-01 -2.91940267e-02 -9.70412253e-02 - 2.23408269e+00 -3.00413688e-01 -4.00920592e-01 -8.44788438e-02 6.85198141e-02 -3.49069246e-02 - 2.02361081e-01 4.09472837e-02 -3.39255784e-02 1.16580342e-01 -1.39562172e-01 7.61051735e-02 - 2.40209948e-01 -4.30999789e-01 2.44261212e-01 -3.33182894e-01 2.55578573e-02 1.32477604e-02 - -9.20444134e-02 3.18364644e-01 -4.42564160e-01 -3.14960053e-02 -1.17589486e-01 -3.00413688e-01 - 2.09720395e+00 -5.14106005e-01 -8.89909509e-02 9.25885432e-02 2.64280216e-01 2.02380936e-02 - 4.30137100e-02 1.19986101e-01 -2.78950157e-02 -1.34583694e-01 2.17216619e-01 1.62892970e-01 - 2.26476757e-01 4.41065742e-01 -1.07978532e+00 2.06586080e-01 -4.25620698e-02 -3.82620899e-01 - 5.39709703e-01 -1.09369205e+00 1.96304474e-01 -1.55743124e-01 -4.00920592e-01 -5.14106005e-01 - -1.70551019e+00 1.06926692e-01 6.48377799e-02 2.55621504e-01 -7.05513855e-03 -6.53262001e-03 - -2.62420486e-02 1.97123270e-03 1.66492185e-01 -6.12884628e-02 -3.83233379e-02 6.83002495e-02 - 1.50430269e-03 -1.36777085e-02 7.81894789e-02 -1.19111441e-02 -8.78804812e-02 1.03433962e-01 - -1.90237047e-02 7.49496232e-02 -3.08025885e-02 -8.44788438e-02 -8.89909509e-02 1.06926692e-01 - 7.63260196e-01 -2.08318173e-02 -8.28365024e-02 4.08180540e-03 4.97740412e-02 1.97455595e-01 - -8.62176619e-03 -8.85539175e-02 3.26384466e-02 1.96738313e-02 -3.51561501e-02 -3.03468753e-03 - 6.93017165e-02 6.09754178e-03 -2.15049909e-01 2.28152263e-02 -4.07168025e-02 1.70395478e-01 - 8.84258573e-02 -1.93825453e-01 6.85198141e-02 9.25885432e-02 6.48377799e-02 -2.08318173e-02 - -4.74793119e-01 -4.18760705e-02 -2.57975469e-02 1.33365368e-01 1.11493932e-02 6.70242285e-03 - 1.52895334e-02 1.49196407e-01 7.90427517e-03 -9.52459135e-03 2.42301230e-02 4.65704588e-01 - 1.77835346e-01 1.64782213e-02 -4.37649932e-02 -2.70666422e-01 4.82318957e-01 1.94181929e-01 - 7.49106047e-02 -3.49069246e-02 2.64280216e-01 2.55621504e-01 -8.28365024e-02 -4.18760705e-02 - -6.25265173e-01 1.17555398e-03 1.11519951e-02 1.74107470e-01 -1.61803923e-03 -1.81048729e-01 - 7.25133275e-02 2.44662513e-02 9.44934869e-02 -1.58764559e-03 -4.87114137e-01 -3.83773754e-01 - -2.49399882e-02 -2.09197960e-01 6.21131763e-02 4.53926155e-01 3.75281737e-01 7.67307015e-02 - 2.02361081e-01 2.02380936e-02 -7.05513855e-03 4.08180540e-03 -2.57975469e-02 1.17555398e-03 - -7.15159558e-01 6.69608610e-03 -1.64306016e-03 1.99228345e-01 1.55736644e-02 2.42060313e-02 - 9.09648199e-02 1.74548264e-02 3.66021504e-01 -6.52190122e-03 1.66832411e-02 -1.41882654e-01 - 1.50452608e-02 -1.83208681e-02 4.70850939e-03 4.71707157e-03 -1.31761359e-01 4.09472837e-02 - 4.30137100e-02 -6.53262001e-03 4.97740412e-02 1.33365368e-01 1.11519951e-02 6.69608610e-03 - 8.75534128e-01 -2.72099926e-02 -1.63938737e-02 6.36002383e-03 -2.27278226e-02 -4.41418646e-03 - 4.04293009e-03 -1.07180747e-02 -7.20142433e-03 4.06247956e-02 1.47251090e-02 -3.49150675e-02 - -1.28861800e-01 -2.31333706e-03 4.31360828e-02 4.12779989e-02 -3.39255784e-02 1.19986101e-01 - -2.62420486e-02 1.97455595e-01 1.11493932e-02 1.74107470e-01 -1.64306016e-03 -2.72099926e-02 - 7.76367997e-01 3.07861368e-03 5.68914202e-02 -2.18240775e-02 -1.06891975e-02 1.34209847e-03 - 1.62068861e-03 -4.52266180e-02 6.06532453e-02 -1.75065720e-02 -1.25615308e-01 -9.97111502e-04 - 5.11988670e-02 -6.12567491e-02 4.21168905e-02 1.16580342e-01 -2.78950157e-02 1.97123270e-03 - -8.62176619e-03 6.70242285e-03 -1.61803923e-03 1.99228345e-01 -1.63938737e-02 3.07861368e-03 - 7.16371604e-01 -7.86312674e-03 -1.07288681e-02 -2.99860183e-02 -7.61682447e-03 -1.22884411e-01 - 1.10813482e-01 -1.23949950e-01 -8.47667037e-02 -1.96101395e-01 2.24557281e-01 1.02538583e-01 - -1.22835461e-01 -2.58527314e-01 -1.39562172e-01 -1.34583694e-01 1.66492185e-01 -8.85539175e-02 - 1.52895334e-02 -1.81048729e-01 1.55736644e-02 6.36002383e-03 5.68914202e-02 -7.86312674e-03 - 3.19890829e+00 1.69980721e-02 7.27564024e-03 -6.44290037e-02 -1.42883257e-02 -3.76440291e-02 - 3.89203892e-02 -2.83000976e-01 1.95706801e-02 -5.34574154e-02 -5.65273102e-02 5.44868338e-02 - -2.40022698e-01 7.61051735e-02 2.17216619e-01 -6.12884628e-02 3.26384466e-02 1.49196407e-01 - 7.25133275e-02 2.42060313e-02 -2.27278226e-02 -2.18240775e-02 -1.07288681e-02 1.69980721e-02 - 3.25919261e+00 -1.39433221e-02 -1.21431782e-02 -4.50289801e-02 9.07445474e-04 1.23690092e-02 - 3.92803600e-01 -7.66958153e-02 6.67403613e-02 -4.20147425e-02 4.49125975e-02 -3.01461726e-01 - 2.40209948e-01 1.62892970e-01 -3.83233379e-02 1.96738313e-02 7.90427517e-03 2.44662513e-02 - 9.09648199e-02 -4.41418646e-03 -1.06891975e-02 -2.99860183e-02 7.27564024e-03 -1.39433221e-02 - 3.19659161e+00 1.79856549e-02 -9.14133918e-02 1.79302594e-02 -4.91272483e-02 -1.91836366e-02 - -4.70084967e-01 -1.42410377e-01 8.66949293e-03 -4.46476715e-02 -4.73538577e-02 -4.30999789e-01 - 2.26476757e-01 6.83002495e-02 -3.51561501e-02 -9.52459135e-03 9.44934869e-02 1.74548264e-02 - 4.04293009e-03 1.34209847e-03 -7.61682447e-03 -6.44290037e-02 -1.21431782e-02 1.79856549e-02 - 3.12533121e+00 -1.50953896e-02 9.15248270e-02 -6.21097039e-02 -7.69608232e-02 -2.24200986e-01 - 5.21984012e-01 -8.16065045e-02 6.44017790e-02 2.40799101e-01 2.44261212e-01 4.41065742e-01 - 1.50430269e-03 -3.03468753e-03 2.42301230e-02 -1.58764559e-03 3.66021504e-01 -1.07180747e-02 - 1.62068861e-03 -1.22884411e-01 -1.42883257e-02 -4.50289801e-02 -9.14133918e-02 -1.50953896e-02 - 2.85905327e+00 + -8.42139149e-01 2.13560049e-01 -3.36017892e-02 -3.14637533e-01 4.57132597e-01 -5.72207200e-01 + 2.48586053e-01 -6.34452218e-02 -1.13629746e-01 -3.33182882e-01 -1.07978530e+00 -1.36776977e-02 + 6.93017220e-02 4.65704595e-01 -4.87114139e-01 -6.52189244e-03 -7.20142202e-03 -4.52266114e-02 + 1.10813475e-01 -3.76440224e-02 9.07433379e-04 1.79302600e-02 9.15248313e-02 2.13560049e-01 + 9.37556660e-01 -3.14861684e-03 -2.33944731e-02 2.74497662e-02 2.52274439e-01 1.62951300e-01 + 3.47490289e-02 1.25140355e-01 2.55578522e-02 2.06586067e-01 7.81894750e-02 6.09754406e-03 + 1.77835340e-01 -3.83773744e-01 1.66832401e-02 4.06247962e-02 6.06532462e-02 -1.23949948e-01 + 3.89203937e-02 1.23690104e-02 -4.91272460e-02 -6.21097089e-02 -3.36017892e-02 -3.14861684e-03 + 2.49597766e+00 -2.93720190e-02 3.30094167e-02 7.91811218e-03 2.78233164e-02 -3.57942724e-02 + 9.74883333e-03 1.32477585e-02 -4.25620734e-02 -1.19111444e-02 -2.15049903e-01 1.64782228e-02 + 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-6.12884527e-02 -3.83233877e-02 6.83002451e-02 + 1.50430540e-03 -1.36776977e-02 7.81894750e-02 -1.19111444e-02 -8.78804797e-02 1.03433959e-01 + -1.90237036e-02 7.49496200e-02 -3.08025831e-02 -8.44788401e-02 -8.89909420e-02 1.06926722e-01 + 7.63260223e-01 -2.08317824e-02 -8.28364790e-02 4.08180530e-03 4.97740703e-02 1.97455623e-01 + -8.62178009e-03 -8.85539600e-02 3.26384532e-02 1.96737838e-02 -3.51561540e-02 -3.03468675e-03 + 6.93017220e-02 6.09754406e-03 -2.15049903e-01 2.28152341e-02 -4.07168131e-02 1.70395477e-01 + 8.84258529e-02 -1.93825436e-01 6.85198132e-02 9.25885429e-02 6.48378113e-02 -2.08317824e-02 + -4.74793068e-01 -4.18761208e-02 -2.57975250e-02 1.33365382e-01 1.11493507e-02 6.70243818e-03 + 1.52895678e-02 1.49196417e-01 7.90431211e-03 -9.52458543e-03 2.42301262e-02 4.65704595e-01 + 1.77835340e-01 1.64782228e-02 -4.37649808e-02 -2.70666428e-01 4.82318953e-01 1.94181919e-01 + 7.49105997e-02 -3.49069211e-02 2.64280204e-01 2.55621535e-01 -8.28364790e-02 -4.18761208e-02 + -6.25265267e-01 1.17564194e-03 1.11519528e-02 1.74107366e-01 -1.61796825e-03 -1.81048745e-01 + 7.25133303e-02 2.44662546e-02 9.44934678e-02 -1.58769669e-03 -4.87114139e-01 -3.83773744e-01 + -2.49399896e-02 -2.09197959e-01 6.21131792e-02 4.53926133e-01 3.75281728e-01 7.67306948e-02 + 2.02361064e-01 2.02380829e-02 -7.05515658e-03 4.08180530e-03 -2.57975250e-02 1.17564194e-03 + -7.15159530e-01 6.69610142e-03 -1.64298939e-03 1.99228343e-01 1.55737120e-02 2.42060344e-02 + 9.09648111e-02 1.74548202e-02 3.66021561e-01 -6.52189244e-03 1.66832401e-02 -1.41882647e-01 + 1.50452697e-02 -1.83208810e-02 4.70851860e-03 4.71706632e-03 -1.31761357e-01 4.09472902e-02 + 4.30137182e-02 -6.53258283e-03 4.97740703e-02 1.33365382e-01 1.11519528e-02 6.69610142e-03 + 8.75534140e-01 -2.72100260e-02 -1.63938584e-02 6.36005835e-03 -2.27278183e-02 -4.41415011e-03 + 4.04293405e-03 -1.07180704e-02 -7.20142202e-03 4.06247962e-02 1.47251077e-02 -3.49150509e-02 + -1.28861818e-01 -2.31333295e-03 4.31360849e-02 4.12779958e-02 -3.39255768e-02 1.19986102e-01 + -2.62420242e-02 1.97455623e-01 1.11493507e-02 1.74107366e-01 -1.64298939e-03 -2.72100260e-02 + 7.76367911e-01 3.07867503e-03 5.68914082e-02 -2.18240663e-02 -1.06891931e-02 1.34208077e-03 + 1.62065850e-03 -4.52266114e-02 6.06532462e-02 -1.75065697e-02 -1.25615310e-01 -9.97096056e-04 + 5.11988669e-02 -6.12567557e-02 4.21168844e-02 1.16580335e-01 -2.78950240e-02 1.97122538e-03 + -8.62178009e-03 6.70243818e-03 -1.61796825e-03 1.99228343e-01 -1.63938584e-02 3.07867503e-03 + 7.16371596e-01 -7.86309391e-03 -1.07288638e-02 -2.99860150e-02 -7.61683453e-03 -1.22884368e-01 + 1.10813475e-01 -1.23949948e-01 -8.47667019e-02 -1.96101397e-01 2.24557296e-01 1.02538568e-01 + -1.22835463e-01 -2.58527325e-01 -1.39562182e-01 -1.34583710e-01 1.66492135e-01 -8.85539600e-02 + 1.52895678e-02 -1.81048745e-01 1.55737120e-02 6.36005835e-03 5.68914082e-02 -7.86309391e-03 + 3.19890835e+00 1.69980786e-02 7.27561916e-03 -6.44290137e-02 -1.42883241e-02 -3.76440224e-02 + 3.89203937e-02 -2.83000975e-01 1.95706801e-02 -5.34574215e-02 -5.65273047e-02 5.44868332e-02 + -2.40022707e-01 7.61051723e-02 2.17216630e-01 -6.12884527e-02 3.26384532e-02 1.49196417e-01 + 7.25133303e-02 2.42060344e-02 -2.27278183e-02 -2.18240663e-02 -1.07288638e-02 1.69980786e-02 + 3.25919264e+00 -1.39433138e-02 -1.21431637e-02 -4.50290037e-02 9.07433379e-04 1.23690104e-02 + 3.92803599e-01 -7.66958279e-02 6.67403741e-02 -4.20147423e-02 4.49126099e-02 -3.01461735e-01 + 2.40209948e-01 1.62892965e-01 -3.83233877e-02 1.96737838e-02 7.90431211e-03 2.44662546e-02 + 9.09648111e-02 -4.41415011e-03 -1.06891931e-02 -2.99860150e-02 7.27561916e-03 -1.39433138e-02 + 3.19659162e+00 1.79856636e-02 -9.14133835e-02 1.79302600e-02 -4.91272460e-02 -1.91836338e-02 + -4.70084971e-01 -1.42410380e-01 8.66948923e-03 -4.46476757e-02 -4.73538561e-02 -4.30999798e-01 + 2.26476772e-01 6.83002451e-02 -3.51561540e-02 -9.52458543e-03 9.44934678e-02 1.74548202e-02 + 4.04293405e-03 1.34208077e-03 -7.61683453e-03 -6.44290137e-02 -1.21431637e-02 1.79856636e-02 + 3.12533131e+00 -1.50953903e-02 9.15248313e-02 -6.21097089e-02 -7.69608149e-02 -2.24200979e-01 + 5.21984013e-01 -8.16064956e-02 6.44017886e-02 2.40799106e-01 2.44261208e-01 4.41065752e-01 + 1.50430540e-03 -3.03468675e-03 2.42301262e-02 -1.58769669e-03 3.66021561e-01 -1.07180704e-02 + 1.62065850e-03 -1.22884368e-01 -1.42883241e-02 -4.50290037e-02 -9.14133835e-02 -1.50953903e-02 + 2.85905331e+00 # CSR column indices 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 0 1 2 3 4 5 6 7 8 diff --git a/tests/09_DeePKS/24_NO_KP_deepks_vdelta_r_2/result.ref b/tests/09_DeePKS/24_NO_KP_deepks_vdelta_r_2/result.ref index ed3453dc99d..fc519d7bb34 100644 --- a/tests/09_DeePKS/24_NO_KP_deepks_vdelta_r_2/result.ref +++ b/tests/09_DeePKS/24_NO_KP_deepks_vdelta_r_2/result.ref @@ -1,8 +1,8 @@ -etotref -466.0446462495309 -etotperatomref -155.3482154165 +etotref -466.04464954011 +etotperatomref -155.3482165134 deepks_desc 2.332665 deepks_dm_eig 10.834969589334799 -deepks_e_label 17.12681871409798 +deepks_e_label 17.12681883502449 deepks_edelta 0.098212748390754 deepks_hr_label_pass 0 deepks_vdelta_r_pass 0 diff --git a/tests/09_DeePKS/25_NO_GO_deepks_out_freq_elec/result.ref b/tests/09_DeePKS/25_NO_GO_deepks_out_freq_elec/result.ref index 1b48dfe1786..53f9033adf9 100644 --- a/tests/09_DeePKS/25_NO_GO_deepks_out_freq_elec/result.ref +++ b/tests/09_DeePKS/25_NO_GO_deepks_out_freq_elec/result.ref @@ -1,26 +1,26 @@ -etotref -466.0484517111886476 -etotperatomref -155.3494839037 +etotref -466.0484549389178 +etotperatomref -155.3494849796 totalforceref 3.432943 totalstressref 7.674750 -deepks_e_label 17.12695856218434 +deepks_e_label 17.12695868080115 deepks_edelta 0.0 -deepks_h_label 49.127076967385634 +deepks_h_label 49.12707676970335 deepks_vdelta 0.0 -deepks_vdp 177.0065806122239 -deepks_f_label 0.06676003678174351 +deepks_vdp 177.0065729092499 +deepks_f_label 0.06675975268384216 deepks_fdelta 0.0 -deepks_s_label 0.0685171038282496 +deepks_s_label 0.06851761568864403 deepks_sdelta 0.0 -deepks_fpre 19.76435178091281 -deepks_spre 19.443248212581167 -deepks_e_label_elec 85.389836665688163 +deepks_fpre 19.76435149281616 +deepks_spre 19.44324773855448 +deepks_e_label_elec 85.38983709401427 deepks_edelta_elec .49279432475412221 -deepks_h_label_elec 246.793639290695026 -deepks_vdelta_elec 3.4234699193308712 -deepks_vdp_elec 885.47604183814043 -deepks_f_label_elec .06676003678174351 -deepks_fdelta_elec .017979102769784493 -deepks_s_label_elec .0685171038282496 +deepks_h_label_elec 246.7936398155079 +deepks_vdelta_elec 3.423469178985479 +deepks_vdp_elec 885.4760080220752 +deepks_f_label_elec 0.06675975268384216 +deepks_fdelta_elec 0.01797932354644235 +deepks_s_label_elec 0.06851761568864403 deepks_sdelta_elec .013725178909575014 deepks_overlap 61.93158718038445 deepks_overlap_elec 309.65793590192225 diff --git a/tests/09_DeePKS/26_NO_KP_deepks_out_freq_elec/result.ref b/tests/09_DeePKS/26_NO_KP_deepks_out_freq_elec/result.ref index 18126c5c76c..f26a9130b74 100644 --- a/tests/09_DeePKS/26_NO_KP_deepks_out_freq_elec/result.ref +++ b/tests/09_DeePKS/26_NO_KP_deepks_out_freq_elec/result.ref @@ -1,26 +1,26 @@ -etotref -466.0484517111883065 -etotperatomref -155.3494839037 +etotref -466.0484549389174 +etotperatomref -155.3494849796 totalforceref 3.432943 totalstressref 7.674750 -deepks_e_label 17.126958562184324 +deepks_e_label 17.12695868080114 deepks_edelta 0.0 -deepks_h_label 49.12707696738563 +deepks_h_label 49.12707676970335 deepks_vdelta 0.0 -deepks_vdp 177.00658061222367 -deepks_f_label 0.06676003678175266 +deepks_vdp 177.0065729092499 +deepks_f_label 0.06675975268385211 deepks_fdelta 0.0 -deepks_s_label 0.0685171038282289 +deepks_s_label 0.06851761568863304 deepks_sdelta 0.0 -deepks_fpre 19.76435178091281 -deepks_spre 19.443248212581175 -deepks_e_label_elec 85.389836665688150 +deepks_fpre 19.76435149281615 +deepks_spre 19.44324773855447 +deepks_e_label_elec 85.3898370940143 deepks_edelta_elec .49279432475415063 -deepks_h_label_elec 246.79363929069505 -deepks_vdelta_elec 3.4234699193308710 -deepks_vdp_elec 885.47604183814019 -deepks_f_label_elec .06676003678175266 -deepks_fdelta_elec .017979102769786905 -deepks_s_label_elec .0685171038282289 +deepks_h_label_elec 246.7936398155079 +deepks_vdelta_elec 3.423469178985481 +deepks_vdp_elec 885.4760080220752 +deepks_f_label_elec 0.06675975268385211 +deepks_fdelta_elec 0.01797932354643556 +deepks_s_label_elec 0.06851761568863304 deepks_sdelta_elec .013725178909613792 deepks_overlap 61.93158718038445 deepks_overlap_elec 309.65793590192225 diff --git a/tests/09_DeePKS/27_NO_GO_deepks_out_2/result.ref b/tests/09_DeePKS/27_NO_GO_deepks_out_2/result.ref index 60eb49e9969..1b56c395ce1 100644 --- a/tests/09_DeePKS/27_NO_GO_deepks_out_2/result.ref +++ b/tests/09_DeePKS/27_NO_GO_deepks_out_2/result.ref @@ -1,13 +1,13 @@ -etotref -412.2285165857047673 -etotperatomref -137.4095055286 +etotref -412.2285018252463 +etotperatomref -137.4095006084 totalforceref 917.747803 totalstressref 809.033483 deepks_atom 78.52659416697861 deepks_box 45.0 -deepks_energy -15.149113135750358 +deepks_energy -15.14911259331371 deepks_force -2.220446049250313e-16 -deepks_stress 4.843095283863953 +deepks_stress 4.843095014203347 deepks_orbital 0.4597234159266912 -deepks_hamiltonian -1.0544365915456124 +deepks_hamiltonian -1.054439063529986 deepks_overlap 31.9318790862325 totaltimeref 0.83 diff --git a/tests/09_DeePKS/28_NO_KP_deepks_out_2/result.ref b/tests/09_DeePKS/28_NO_KP_deepks_out_2/result.ref index 12923ac5ce7..a088b8c6b77 100644 --- a/tests/09_DeePKS/28_NO_KP_deepks_out_2/result.ref +++ b/tests/09_DeePKS/28_NO_KP_deepks_out_2/result.ref @@ -1,12 +1,12 @@ -etotref -412.2285165857051652 -etotperatomref -137.4095055286 +etotref -412.2285018252463 +etotperatomref -137.4095006084 totalforceref 917.747803 totalstressref 809.033483 deepks_atom 78.52659416697861 deepks_box 45.0 -deepks_energy -15.149113135750373 +deepks_energy -15.14911259331371 deepks_force -4.440892098500626e-16 -deepks_stress 4.843095283863974 +deepks_stress 4.843095014203395 deepks_orbital 0.9194468318533884 deepks_hamiltonian (-2.1088731830910374+0j) deepks_overlap (63.86375817246498+0j) diff --git a/tests/10_others/04_RDMFT_Si2/result.ref b/tests/10_others/04_RDMFT_Si2/result.ref index 522a166d72c..0fd49194dd0 100644 --- a/tests/10_others/04_RDMFT_Si2/result.ref +++ b/tests/10_others/04_RDMFT_Si2/result.ref @@ -1,17 +1,17 @@ -etotref -211.1201459482755638 -etotperatomref -105.5600729741 +etotref -211.1201475490805 +etotperatomref -105.5600737745 pointgroupref T_d spacegroupref O_h nksibzref 6 The following energy units are in Rydberg: -E_TV_RDMFT_ref 5.1207282847 +E_TV_RDMFT_ref 5.1207280759 E_hartree_RDMFT_ref 1.1111868637 -Exc_cwp22_RDMFT_ref +Exc_cwp22_RDMFT_ref E_Ewald_ref -16.8997586085 E_entropy_ref -0.0000000000 E_descf_ref 0.0000000000 -Etotal_RDMFT_ref -15.5170255428 +Etotal_RDMFT_ref -15.5170257177 Exc_ksdft_ref -4.8491820826 E_exx_ksdft_ref 0.0000000000 diff --git a/tests/10_others/05_Alllog_filename/result.ref b/tests/10_others/05_Alllog_filename/result.ref index 33428b89dda..23d277f14dd 100644 --- a/tests/10_others/05_Alllog_filename/result.ref +++ b/tests/10_others/05_Alllog_filename/result.ref @@ -1,4 +1,4 @@ -etotref -211.1186500606459 -etotperatomref -105.5593250303 +etotref -211.1186517146214 +etotperatomref -105.5593258573 log_filename_validation 1 totaltimeref 1.55 diff --git a/tests/15_rtTDDFT_GPU/02_NO_CH_OW_TDDFT_GPU/result.ref b/tests/15_rtTDDFT_GPU/02_NO_CH_OW_TDDFT_GPU/result.ref index 64e2f2ae8f0..e92b6f752c0 100644 --- a/tests/15_rtTDDFT_GPU/02_NO_CH_OW_TDDFT_GPU/result.ref +++ b/tests/15_rtTDDFT_GPU/02_NO_CH_OW_TDDFT_GPU/result.ref @@ -1,6 +1,6 @@ -etotref -323.5398327660280 -etotperatomref -107.8466109220 -totalforceref 19.450256 -totalstressref 329.292627 +etotref -323.5398409807106 +etotperatomref -107.8466136602 +totalforceref 19.449586 +totalstressref 329.291622 Compare_wfc_lcao_pass 0 totaltimeref 2.08 diff --git a/tests/15_rtTDDFT_GPU/02_NO_CH_OW_TDDFT_GPU/wfk1g3_nao_mod.txt.ref b/tests/15_rtTDDFT_GPU/02_NO_CH_OW_TDDFT_GPU/wfk1g3_nao_mod.txt.ref index 5ed19da4f94..1256a2ad56d 100644 --- a/tests/15_rtTDDFT_GPU/02_NO_CH_OW_TDDFT_GPU/wfk1g3_nao_mod.txt.ref +++ b/tests/15_rtTDDFT_GPU/02_NO_CH_OW_TDDFT_GPU/wfk1g3_nao_mod.txt.ref @@ -3,102 +3,102 @@ 10 (number of bands) 31 (number of orbitals) 1 (band) --1.61755584e+00 (Ry) +-1.61755597e+00 (Ry) 1.00000000e+00 (Occupations) -1.7973033228e-02 5.6365835155e-03 4.0292551523e-03 9.3613124647e-07 3.1049073715e-04 -4.4881324147e-01 6.1982212024e-02 2.1866639499e-03 5.3854752435e-05 1.3443886400e-02 -2.4004885492e-03 5.6446362484e-05 2.1372116215e-03 1.1018527223e-02 3.0207201941e-08 -3.4647693721e-05 2.2873348749e-03 1.7856076996e-05 4.7006748870e-01 4.4279989219e-02 -2.3897932195e-03 1.0152249673e-04 1.3497145623e-02 2.1842163251e-03 4.9876850598e-05 -2.2483079886e-03 8.2943956363e-03 5.4581218803e-08 2.2605006631e-05 2.5123017963e-03 -1.9513113148e-05 +1.7973043938e-02 5.6365832482e-03 4.0292662011e-03 9.3736555060e-07 3.1049873027e-04 +4.4881398078e-01 6.1981640010e-02 2.1866535770e-03 5.3897313978e-05 1.3443943213e-02 +2.4004970606e-03 5.6471009836e-05 2.1371977997e-03 1.1018497715e-02 3.0196749177e-08 +3.4646045381e-05 2.2873667193e-03 1.7872146624e-05 4.7006669445e-01 4.4280513019e-02 +2.3897983686e-03 1.0158791017e-04 1.3497044181e-02 2.1842110247e-03 4.9927225942e-05 +2.2484070449e-03 8.2944340647e-03 5.4571951967e-08 2.2603779928e-05 2.5122887235e-03 +1.9522588113e-05 2 (band) --7.07747396e-01 (Ry) +-7.07747373e-01 (Ry) 1.00000000e+00 (Occupations) -2.0653072429e-01 1.2922034155e-03 5.5721322331e-03 7.2160303746e-07 1.1946461441e-04 -2.4049835276e-02 9.0533892005e-03 4.1353078277e-01 6.9010744273e-08 1.0850266122e-03 -8.5128606326e-03 2.6178316195e-06 2.3615553384e-03 6.7178999601e-03 6.4624310555e-06 -2.8515458235e-03 7.4052768556e-05 1.8573055905e-06 1.8685652776e-02 1.1546953779e-02 -4.1059371287e-01 1.0518947039e-05 2.0025618623e-03 5.0072529498e-03 4.5336636824e-06 -3.1909624844e-04 6.5641355509e-03 6.4650077421e-06 2.5762193433e-03 6.2135728577e-04 -2.3593124810e-07 +2.0653069044e-01 1.2922438214e-03 5.5721552369e-03 7.2107890132e-07 1.1945264266e-04 +2.4049797032e-02 9.0534178503e-03 4.1353051803e-01 7.6243596544e-08 1.0850406734e-03 +8.5129373380e-03 2.6137874326e-06 2.3615760670e-03 6.7179031525e-03 6.4628270727e-06 +2.8515439786e-03 7.4067280152e-05 1.8547996966e-06 1.8685696660e-02 1.1546954703e-02 +4.1059383480e-01 1.0508242989e-05 2.0026414555e-03 5.0069936802e-03 4.5255783596e-06 +3.1904695199e-04 6.5641412277e-03 6.4629453133e-06 2.5762247539e-03 6.2136578048e-04 +2.3450104842e-07 3 (band) --4.79113246e-01 (Ry) +-4.79113206e-01 (Ry) 1.00000000e+00 (Occupations) -7.0949989237e-01 8.1390285943e-02 4.9575171275e-03 2.7504618329e-06 8.1835591429e-05 -5.7799204671e-02 3.6790251304e-03 2.2770658483e-01 2.2533967243e-05 7.3942524577e-03 -1.1242094504e-03 1.1736100212e-05 2.4009897873e-03 1.2402323127e-02 3.1370837973e-06 -5.0148798457e-04 2.4032930056e-04 3.7185915214e-07 4.8045592677e-02 8.0553442983e-03 -2.2283814985e-01 4.5776182772e-05 1.5502909712e-02 6.2832313743e-04 3.2578627130e-06 -2.8429788855e-03 1.2036482557e-02 4.3300276852e-06 2.8188339374e-04 1.5085617131e-03 -5.1181029768e-06 +7.0949991528e-01 8.1390263005e-02 4.9575118700e-03 2.7483923543e-06 8.1834463522e-05 +5.7799082474e-02 3.6790649728e-03 2.2770637352e-01 2.2541428598e-05 7.3952402289e-03 +1.1241010814e-03 1.1728087063e-05 2.4012336056e-03 1.2402328734e-02 3.1370968456e-06 +5.0148802325e-04 2.4026880519e-04 3.6789407624e-07 4.8045716271e-02 8.0553214099e-03 +2.2283829965e-01 4.5750575711e-05 1.5504092995e-02 6.2851811344e-04 3.2441273117e-06 +2.8429220454e-03 1.2036492083e-02 4.3292811855e-06 2.8188480320e-04 1.5086954993e-03 +5.1152329172e-06 4 (band) --4.50651346e-01 (Ry) +-4.50651893e-01 (Ry) 1.00000000e+00 (Occupations) -1.3215965624e-02 7.3798641996e-04 1.2038973025e-03 1.7937550905e-06 6.7028378581e-04 -6.9718289138e-03 2.5739994415e-03 2.8137532816e-03 3.8119796372e-03 6.3187318495e-01 -3.1901058225e-04 8.0847071103e-04 1.2861262374e-01 3.1525406399e-03 6.1162723759e-06 -1.0276720894e-03 6.6002797230e-02 3.2862533094e-04 8.4196142496e-03 3.4694204484e-03 -2.9150739715e-03 4.0961852049e-03 6.7963857691e-01 2.1227695507e-04 6.8941250116e-04 -1.1232828913e-01 3.2277363043e-03 6.4199729130e-06 1.0253152403e-03 7.2324966855e-02 -3.6949273003e-04 +1.3217097755e-02 7.3806064880e-04 1.2039734432e-03 1.7927330311e-06 6.7026358167e-04 +6.9718730997e-03 2.5739269810e-03 2.8140856028e-03 3.8117027304e-03 6.3187344806e-01 +3.1905229613e-04 8.0840443344e-04 1.2861276004e-01 3.1525074076e-03 6.1157600920e-06 +1.0276743126e-03 6.6002886306e-02 3.2860482696e-04 8.4197612364e-03 3.4694185400e-03 +2.9154496332e-03 4.0958343738e-03 6.7963777219e-01 2.1227339874e-04 6.8936701349e-04 +1.1232882734e-01 3.2277104175e-03 6.4194817440e-06 1.0253157697e-03 7.2324878450e-02 +3.6946345590e-04 5 (band) --4.29244383e-01 (Ry) +-4.29244918e-01 (Ry) 1.00000000e+00 (Occupations) -1.2546784263e-04 1.1549555323e-05 5.4861100875e-06 1.7618788451e-04 4.0258885017e-06 -2.4553679476e-05 1.3128486248e-05 2.6970170350e-05 6.3651768261e-01 3.8382457432e-03 -1.6118902935e-06 1.3046899203e-01 7.5113869585e-04 1.7036696317e-05 1.0434795778e-03 -6.3775793448e-06 4.0369713070e-04 5.5551262544e-02 1.4438094641e-04 7.4707587826e-05 -2.7467298158e-05 6.8689923238e-01 4.1429029353e-03 4.1973262045e-07 1.1228566368e-01 -6.6495939232e-04 1.4345339069e-05 1.0445406969e-03 6.1207392476e-06 4.4277257659e-04 -6.2664476162e-02 +1.2546345097e-04 1.1549793258e-05 5.4857705532e-06 1.7615067526e-04 4.0243258957e-06 +2.4556284207e-05 1.3132013185e-05 2.6969529589e-05 6.3651794916e-01 3.8379303257e-03 +1.6110581301e-06 1.3046916020e-01 7.5108455649e-04 1.7032402131e-05 1.0434769506e-03 +6.3770696327e-06 4.0366253454e-04 5.5551345877e-02 1.4437473875e-04 7.4710347480e-05 +2.7465612737e-05 6.8689845606e-01 4.1425969972e-03 4.1990382715e-07 1.1228617889e-01 +6.6490946210e-04 1.4347980412e-05 1.0445399518e-03 6.1202194759e-06 4.4273751465e-04 +6.2664386483e-02 6 (band) -4.03555951e-01 (Ry) +4.03555478e-01 (Ry) 0.00000000e+00 (Occupations) -8.1683925769e-06 1.4722915207e-06 1.9948122052e-06 1.3200895008e-04 2.4021948885e-06 -2.4242079429e-04 1.6150496660e-06 6.9023730019e-06 9.7310837647e-01 7.7981683079e-03 -6.0647157972e-06 5.6610304955e-02 4.9202412347e-04 9.7624398044e-06 1.3864041088e-03 -1.0077421290e-05 1.1828407394e-03 1.6453337227e-01 2.3314812432e-04 1.7930229814e-05 -2.1137369530e-06 9.7075032389e-01 7.7723245275e-03 2.2152868719e-06 6.3595469597e-02 -5.5426047813e-04 6.1501583800e-06 1.3430510326e-03 9.4412376964e-06 1.2903623626e-03 -1.7669219433e-01 +8.1756853804e-06 1.4726002623e-06 1.9926827054e-06 1.3205847861e-04 2.4037628504e-06 +2.4248674591e-04 1.6038440208e-06 6.9047060430e-06 9.7310772497e-01 7.7983002859e-03 +6.0669465978e-06 5.6609682874e-02 4.9199867740e-04 9.7677240136e-06 1.3864011770e-03 +1.0077715105e-05 1.1828854219e-03 1.6453331700e-01 2.3320409245e-04 1.7959969056e-05 +2.1113749362e-06 9.7075043110e-01 7.7724078957e-03 2.2137732366e-06 6.3595395340e-02 +5.5419599527e-04 6.1531296897e-06 1.3430501429e-03 9.4413885659e-06 1.2904066196e-03 +1.7669219340e-01 7 (band) -4.29135221e-01 (Ry) +4.29134758e-01 (Ry) 0.00000000e+00 (Occupations) -2.0483430953e-03 2.1290771690e-04 4.7751193802e-04 1.4707473235e-06 1.0462721745e-04 -9.8666649512e-02 1.1655949473e-02 8.5225424258e-04 7.7099091869e-03 9.9362720904e-01 -1.1296245859e-03 4.8817605249e-04 6.7644953642e-02 6.7149093710e-04 1.0840345166e-05 -1.2451690036e-03 1.5673285862e-01 1.3488300546e-03 9.5609188618e-02 1.6675102183e-02 -4.1262849603e-04 7.6976327316e-03 9.9115499004e-01 2.8451518740e-04 5.3136929190e-04 -7.4105703116e-02 2.4097974271e-03 1.0772646344e-05 1.2234030864e-03 1.6933164045e-01 -1.4384194040e-03 +2.0480946395e-03 2.1273300953e-04 4.7719244715e-04 1.4696326594e-06 1.0470311603e-04 +9.8666670088e-02 1.1656518985e-02 8.5216242340e-04 7.7101178400e-03 9.9362664003e-01 +1.1296243997e-03 4.8820825804e-04 6.7644381447e-02 6.7123713358e-04 1.0840575555e-05 +1.2451732319e-03 1.5673281830e-01 1.3488478325e-03 9.5609650162e-02 1.6674853442e-02 +4.1258058382e-04 7.6978947909e-03 9.9115501373e-01 2.8455247362e-04 5.3144399462e-04 +7.4105554472e-02 2.4095607344e-03 1.0772987703e-05 1.2234007472e-03 1.6933162690e-01 +1.4384419805e-03 8 (band) -4.92284914e-01 (Ry) +4.92284898e-01 (Ry) 0.00000000e+00 (Occupations) -2.5847673924e-01 3.5257716671e-02 5.4429773382e-02 4.3001919268e-08 1.1703814288e-04 -2.5391739847e-01 3.0906462859e-01 1.0309388450e-01 1.5712488430e-05 1.6757312373e-02 -7.4477641576e-02 7.1409157814e-06 2.7625711336e-03 2.1035588378e-01 4.3173293094e-06 -6.4592574702e-04 1.0158460762e-03 3.3313116902e-05 1.5848502785e-01 3.3347675036e-01 -9.6591033633e-02 8.9410837584e-06 2.2780796705e-03 7.3586838421e-02 5.0767785523e-05 -3.0484527462e-03 2.0961786979e-01 5.5400550591e-06 5.4738032999e-04 2.0896375541e-03 -7.0185962671e-06 +2.5847686475e-01 3.5257767479e-02 5.4429817444e-02 4.2800479963e-08 1.1707003177e-04 +2.5391693038e-01 3.0906458744e-01 1.0309380927e-01 1.5690058901e-05 1.6756080117e-02 +7.4477563029e-02 7.1711876929e-06 2.7626743177e-03 2.1035597043e-01 4.3173134636e-06 +6.4592447180e-04 1.0156619157e-03 3.3288592277e-05 1.5848550144e-01 3.3347684867e-01 +9.6590964216e-02 9.0011058768e-06 2.2792423066e-03 7.3586649880e-02 5.0701595243e-05 +3.0483400107e-03 2.0961787776e-01 5.5391856249e-06 5.4738559843e-04 2.0894231013e-03 +7.0353203665e-06 9 (band) -7.32222369e-01 (Ry) +7.32222119e-01 (Ry) 0.00000000e+00 (Occupations) -2.4578695350e-03 8.5843807140e-04 6.2468854349e-04 2.5395126951e-07 1.2683386927e-03 -2.2778058062e+00 3.7725419109e-01 4.7386829956e-02 2.8867590703e-04 3.8786144228e-02 -1.0678273189e-02 8.5392123886e-05 4.7205991655e-03 1.4010791076e-01 7.5925567125e-07 -1.1082943750e-04 7.8127831595e-03 5.1040821121e-05 2.2812710521e+00 3.7121246547e-01 -4.2697505218e-02 3.5566666679e-04 3.9610957533e-02 1.5859332778e-02 1.6142457000e-04 -5.7494172987e-03 1.3199569563e-01 6.0546882772e-07 1.5523585585e-04 8.4274708110e-03 -5.9663287292e-05 +2.4578208099e-03 8.5847556868e-04 6.2451396786e-04 2.5249221857e-07 1.2684874430e-03 +2.2778095437e+00 3.7725640644e-01 4.7386691353e-02 2.8868075795e-04 3.8786189795e-02 +1.0678281716e-02 8.5395923953e-05 4.7206230460e-03 1.4010781725e-01 7.5926982491e-07 +1.1083169862e-04 7.8127696803e-03 5.1037265705e-05 2.2812749546e+00 3.7121473632e-01 +4.2697424407e-02 3.5567803722e-04 3.9611025367e-02 1.5859297322e-02 1.6143615843e-04 +5.7494623163e-03 1.3199606167e-01 6.0533859920e-07 1.5523468806e-04 8.4274553739e-03 +5.9662172579e-05 10 (band) -9.17560598e-01 (Ry) +9.17560989e-01 (Ry) 0.00000000e+00 (Occupations) -1.4605760895e-02 3.2672341171e-03 3.5046933774e-03 3.2981741935e-07 1.4169970771e-03 -6.0584781494e-02 1.2710680005e-02 1.4913804403e+00 7.1951578087e-06 2.9200959258e-03 -3.1644331888e-01 2.5015543231e-06 1.5440221499e-03 5.6773360365e-03 9.5832726527e-07 -3.3827355085e-03 3.7440570824e-04 8.0049775928e-07 6.2704352743e-02 3.8212494469e-03 -1.4740759426e+00 1.0482135474e-05 3.1784866569e-03 3.4460812261e-01 6.4696964585e-06 -1.4877818341e-03 1.8027792019e-03 7.7708899765e-08 2.5473307995e-03 3.9643734513e-04 -1.7671374051e-06 +1.4606023528e-02 3.2672698707e-03 3.5047317472e-03 3.2795571456e-07 1.4170211301e-03 +6.0584573025e-02 1.2710721285e-02 1.4913817050e+00 7.1935525054e-06 2.9201081715e-03 +3.1644405045e-01 2.5005563037e-06 1.5440308394e-03 5.6773861367e-03 9.5814964463e-07 +3.3827412551e-03 3.7440304557e-04 8.0088114051e-07 6.2704186789e-02 3.8211457165e-03 +1.4740767749e+00 1.0480089124e-05 3.1784992560e-03 3.4460940625e-01 6.4683415396e-06 +1.4877866802e-03 1.8028478460e-03 8.3408664941e-08 2.5473380709e-03 3.9643628566e-04 +1.7675027513e-06 diff --git a/tests/15_rtTDDFT_GPU/11_NO_O3_TDDFT_GPU/result.ref b/tests/15_rtTDDFT_GPU/11_NO_O3_TDDFT_GPU/result.ref index bee5bb6a006..f880263e16a 100644 --- a/tests/15_rtTDDFT_GPU/11_NO_O3_TDDFT_GPU/result.ref +++ b/tests/15_rtTDDFT_GPU/11_NO_O3_TDDFT_GPU/result.ref @@ -1,5 +1,5 @@ -etotref -1336.999498209979 -etotperatomref -445.6664994033 +etotref -1336.999475563266 +etotperatomref -445.6664918544 totalforceref 11.627501 totalstressref 64.927558 totaltimeref 2.42 diff --git a/tests/15_rtTDDFT_GPU/17_NO_vel_TDDFT_GPU/result.ref b/tests/15_rtTDDFT_GPU/17_NO_vel_TDDFT_GPU/result.ref index c3e48765d8a..239bbcc2804 100644 --- a/tests/15_rtTDDFT_GPU/17_NO_vel_TDDFT_GPU/result.ref +++ b/tests/15_rtTDDFT_GPU/17_NO_vel_TDDFT_GPU/result.ref @@ -1,4 +1,4 @@ -etotref -194.7715696037895 -etotperatomref -97.3857848019 +etotref -194.7715769450436 +etotperatomref -97.3857884725 CompareCurrent_pass 0 totaltimeref 6.74 diff --git a/tests/15_rtTDDFT_GPU/18_NO_hyb_TDDFT_GPU/result.ref b/tests/15_rtTDDFT_GPU/18_NO_hyb_TDDFT_GPU/result.ref index 6bc6181adda..318675658ed 100644 --- a/tests/15_rtTDDFT_GPU/18_NO_hyb_TDDFT_GPU/result.ref +++ b/tests/15_rtTDDFT_GPU/18_NO_hyb_TDDFT_GPU/result.ref @@ -1,4 +1,4 @@ -etotref -202.3030324186810 -etotperatomref -101.1515162093 +etotref -202.3030375524784 +etotperatomref -101.1515187762 CompareCurrent_pass 0 totaltimeref 6.74 diff --git a/tests/15_rtTDDFT_GPU/19_NO_SUPERSINE_TDDFT_GPU/result.ref b/tests/15_rtTDDFT_GPU/19_NO_SUPERSINE_TDDFT_GPU/result.ref index b700497be88..14cccdec76d 100644 --- a/tests/15_rtTDDFT_GPU/19_NO_SUPERSINE_TDDFT_GPU/result.ref +++ b/tests/15_rtTDDFT_GPU/19_NO_SUPERSINE_TDDFT_GPU/result.ref @@ -1,5 +1,5 @@ -etotref -194.2795836013149 -etotperatomref -97.1397918007 +etotref -194.2795908316386 +etotperatomref -97.13979541579999 Compareefield_1_txt_pass 0 Compareefield_2_txt_pass 0 CompareVectorPot_pass 0 diff --git a/tests/15_rtTDDFT_GPU/20_NO_MIXED_EFIELD_TDDFT_GPU/result.ref b/tests/15_rtTDDFT_GPU/20_NO_MIXED_EFIELD_TDDFT_GPU/result.ref index 806dccec0a9..5081336da83 100644 --- a/tests/15_rtTDDFT_GPU/20_NO_MIXED_EFIELD_TDDFT_GPU/result.ref +++ b/tests/15_rtTDDFT_GPU/20_NO_MIXED_EFIELD_TDDFT_GPU/result.ref @@ -1,5 +1,5 @@ -etotref -194.7659294665949 -etotperatomref -97.3829647333 +etotref -194.7659368091754 +etotperatomref -97.38296840460001 Compareefield_1_txt_pass 0 Compareefield_2_txt_pass 0 Compareefield_3_txt_pass 0 From 4200f3d30d8b64d4e9dde24f8934df80b06ce6c5 Mon Sep 17 00:00:00 2001 From: Chen Chengbing <1747193328@qq.com> Date: Sun, 11 Oct 2026 20:13:58 +0800 Subject: [PATCH 6/7] test: preserve reference numeric formats and deduplicated wavefunctions --- tests/02_NAO_Gamma/get_wf_spin2/result.ref | 84 ++++---- .../md_out_hk_spin2/hks1_nao.txt.ref | 2 +- .../md_out_hk_spin2/hks2_nao.txt.ref | 2 +- .../md_out_hk_syns/hk_nao.txt.ref | 10 +- tests/02_NAO_Gamma/md_out_hk_syns/result.ref | 2 +- tests/02_NAO_Gamma/relax_cell/result.ref | 2 +- tests/02_NAO_Gamma/relax_lbfgs/result.ref | 2 +- tests/02_NAO_Gamma/relax_old_cg/result.ref | 2 +- .../relax_out_hk_spin2/result.ref | 2 +- tests/02_NAO_Gamma/scf_FeBiTe/result.ref | 2 +- tests/02_NAO_Gamma/scf_afm/result.ref | 2 +- tests/02_NAO_Gamma/scf_elenum/result.ref | 4 +- .../02_NAO_Gamma/scf_elenum_spin2/result.ref | 2 +- .../02_NAO_Gamma/scf_force_stress/result.ref | 4 +- tests/02_NAO_Gamma/scf_metagga/result.ref | 4 +- tests/02_NAO_Gamma/scf_out_hk/result.ref | 2 +- .../02_NAO_Gamma/scf_out_hk_spin2/result.ref | 2 +- .../02_NAO_Gamma/scf_out_hxc/Vxc_R_spin0.ref | 2 +- tests/02_NAO_Gamma/scf_solvation/result.ref | 2 +- tests/02_NAO_Gamma/scf_u_spin2/result.ref | 2 +- tests/02_NAO_Gamma/scf_u_spin2_old/result.ref | 2 +- tests/03_NAO_multik/get_wf/result.ref | 184 +++++++++--------- tests/03_NAO_multik/get_wf0/result.ref | 184 +++++++++--------- tests/03_NAO_multik/md_nvt/result.ref | 4 +- tests/03_NAO_multik/md_out_wf/result.ref | 2 +- .../md_out_wf/wfk1g3_nao_mod.txt.ref | 32 +-- .../nscf_out_band_pband/band.txt.ref | 12 +- tests/03_NAO_multik/nscf_out_mul/result.ref | 2 +- tests/03_NAO_multik/relax_bfgs2/result.ref | 2 +- tests/03_NAO_multik/relax_cell/result.ref | 2 +- .../03_NAO_multik/relax_cell_vdw2/result.ref | 2 +- .../03_NAO_multik/relax_cell_vdw3/result.ref | 2 +- .../relax_cell_vdw3bj/result.ref | 2 +- .../relax_cell_vdw4_d4/result.ref | 2 +- .../relax_cell_vdw4_d4s/result.ref | 2 +- tests/03_NAO_multik/relax_old_cg/result.ref | 2 +- tests/03_NAO_multik/scf_0atoms/result.ref | 2 +- .../03_NAO_multik/scf_angle_spin4/result.ref | 4 +- tests/03_NAO_multik/scf_bspline/result.ref | 2 +- tests/03_NAO_multik/scf_deltaspin2/result.ref | 4 +- tests/03_NAO_multik/scf_eadd/result.ref | 2 +- tests/03_NAO_multik/scf_eadd_spin2/result.ref | 4 +- tests/03_NAO_multik/scf_eminus/result.ref | 2 +- .../03_NAO_multik/scf_eminus_spin2/result.ref | 2 +- .../scf_gga_grad2_spin4/result.ref | 2 +- .../03_NAO_multik/scf_in_dmr_GaAs/result.ref | 6 +- tests/03_NAO_multik/scf_in_dmr_Si/result.ref | 2 +- .../03_NAO_multik/scf_out_chg_pot1/result.ref | 2 +- .../03_NAO_multik/scf_out_chg_tau/result.ref | 4 +- .../03_NAO_multik/scf_out_dmr_dmk/result.ref | 2 +- .../scf_out_dos_spin2/result.ref | 2 +- .../scf_out_dos_spin4/result.ref | 2 +- tests/03_NAO_multik/scf_out_elf/result.ref | 2 +- .../scf_out_hsr/hrs1_nao.csr.ref | 1 + .../scf_out_hsr_binary_spin2/result.ref | 4 +- .../scf_out_hsr_spin2/result.ref | 2 +- .../scf_out_hsr_spin4/hrs1_nao.csr.ref | 1 + .../scf_out_mul_nupdw/result.ref | 2 +- .../scf_out_mul_spin2/result.ref | 2 +- tests/03_NAO_multik/scf_out_qo/result.ref | 2 +- .../scf_out_wf/wfk2_nao_mod.txt.ref | 18 +- tests/03_NAO_multik/scf_pp_gth/result.ref | 2 +- tests/03_NAO_multik/scf_pp_sg15/result.ref | 2 +- tests/03_NAO_multik/scf_pp_upf201/result.ref | 2 +- .../03_NAO_multik/scf_smallg_spin1/result.ref | 4 +- .../03_NAO_multik/scf_smallg_spin2/result.ref | 2 +- tests/03_NAO_multik/scf_symm_prec/result.ref | 4 +- tests/03_NAO_multik/scf_u_ramp/result.ref | 6 +- tests/03_NAO_multik/scf_u_spin1/result.ref | 4 +- tests/03_NAO_multik/scf_u_spin2/result.ref | 2 +- tests/03_NAO_multik/scf_u_spin4/result.ref | 2 +- tests/03_NAO_multik/scf_vdw3abc/result.ref | 6 +- .../05_rtTDDFT/13_NO_Taylor_TDDFT/result.ref | 4 +- .../19_NO_SUPERSINE_TDDFT/result.ref | 2 +- .../20_NO_MIXED_EFIELD_TDDFT/result.ref | 2 +- tests/08_RI/relax_cell_hse_multik/result.ref | 2 +- tests/08_RI/rpa_scf_gamma/result.ref | 4 +- tests/08_RI/scf_campbeh_gamma/result.ref | 4 +- tests/08_RI/scf_hf_multik/result.ref | 2 +- tests/08_RI/scf_hse_complex_multik/result.ref | 2 +- tests/08_RI/scf_hse_gamma/result.ref | 2 +- .../08_RI/scf_hse_soc_symm_multik/result.ref | 2 +- tests/08_RI/scf_hse_spin2_gamma/result.ref | 2 +- tests/08_RI/scf_hse_spin4_multik/result.ref | 2 +- .../09_DeePKS/01_NO_GO_deepks_scf/result.ref | 6 +- .../09_DeePKS/02_NO_KP_deepks_scf/result.ref | 4 +- tests/09_DeePKS/04_NO_KP_deepks_md/result.ref | 2 +- .../09_DeePKS/05_NO_GO_deepks_nscf/result.ref | 4 +- .../09_DeePKS/06_NO_KP_deepks_nscf/result.ref | 4 +- .../07_NO_GO_deepks_relax/result.ref | 4 +- .../08_NO_KP_deepks_relax/result.ref | 6 +- .../09_NO_GO_deepks_basic/result.ref | 6 +- .../10_NO_KP_deepks_basic/result.ref | 8 +- .../14_NO_KP_deepks_bandgap/result.ref | 2 +- .../16_NO_KP_deepks_bandgap_3/result.ref | 4 +- .../17_NO_GO_deepks_vdelta_1/result.ref | 4 +- .../18_NO_GO_deepks_vdelta_2/result.ref | 6 +- .../19_NO_KP_deepks_vdelta_1/result.ref | 4 +- .../20_NO_KP_deepks_vdelta_2/result.ref | 4 +- .../21_NO_GO_deepks_vdelta_r_1/result.ref | 6 +- .../22_NO_GO_deepks_vdelta_r_2/result.ref | 2 +- .../23_NO_KP_deepks_vdelta_r_1/result.ref | 6 +- .../24_NO_KP_deepks_vdelta_r_2/result.ref | 2 +- .../25_NO_GO_deepks_out_freq_elec/result.ref | 20 +- .../26_NO_KP_deepks_out_freq_elec/result.ref | 22 +-- .../27_NO_GO_deepks_out_2/result.ref | 6 +- .../28_NO_KP_deepks_out_2/result.ref | 4 +- tests/10_others/04_RDMFT_Si2/result.ref | 2 +- .../001_NO_BiSeCuO_GPU/result.ref | 2 +- .../002_NO_H2O_GPU/result.ref | 4 +- .../003_NO_H2_DZP_GPU/result.ref | 2 +- .../005_NO_H2_SZ_GPU/result.ref | 2 +- .../006_NO_H2_SZ_S2_GPU/result.ref | 2 +- .../009_NO_Si2_DZP_GPU/result.ref | 4 +- .../010_NO_Si2_DZP_NEQ_GPU/result.ref | 2 +- .../011_NO_Si2_DZP_NEQ_S2_GPU/result.ref | 2 +- .../012_NO_Si2_DZP_S2_GPU/result.ref | 4 +- .../013_NO_Si2_TZDP_GPU/result.ref | 4 +- .../014_NO_Si2_TZDP_NEQ_GPU/result.ref | 2 +- .../015_NO_Si2_TZDP_NEQ_S2_GPU/result.ref | 2 +- .../016_NO_Si2_TZDP_S2_GPU/result.ref | 2 +- .../001_NO_KP_BiSeCuO_GPU/result.ref | 2 +- .../002_NO_KP_Si2_DZP_NEQ_S2_GPU/result.ref | 2 +- .../003_NO_KP_Si2_TZDP_S2_GPU/result.ref | 2 +- .../19_NO_SUPERSINE_TDDFT_GPU/result.ref | 2 +- .../20_NO_MIXED_EFIELD_TDDFT_GPU/result.ref | 2 +- 126 files changed, 451 insertions(+), 449 deletions(-) diff --git a/tests/02_NAO_Gamma/get_wf_spin2/result.ref b/tests/02_NAO_Gamma/get_wf_spin2/result.ref index a4886b01857..512f7614a77 100644 --- a/tests/02_NAO_Gamma/get_wf_spin2/result.ref +++ b/tests/02_NAO_Gamma/get_wf_spin2/result.ref @@ -6,58 +6,58 @@ wfi2s1k1_wfc_fp_ny 32 wfi2s1k1_wfc_fp_nz 32 wfi2s1k1_wfc_fp_voxel 3.051757812500e-02 wfi2s1k1_wfc_fp_rms 3.162363475541e-02 -wfi2s1k1_wfc_fp_power_0 3.740715713423 +wfi2s1k1_wfc_fp_power_0 3.740715713423e+00 wfi2s1k1_wfc_fp_power_1 1.036410298234e-01 -wfi2s1k1_wfc_fp_power_2 1.095467734667 -wfi2s1k1_wfc_fp_power_3 0.03748663702387 -wfi2s1k1_wfc_fp_power_4 0.01830922813639 -wfi2s1k1_wfc_fp_power_5 0.1530734557375 -wfi2s1k1_wfc_fp_power_6 0.597380448009 -wfi2s1k1_wfc_fp_power_7 0.4982343278667 -wfi2s1k1_wfc_fp_cross_0_re -0.4791342185551 -wfi2s1k1_wfc_fp_cross_0_im -0.3976458253083 -wfi2s1k1_wfc_fp_cross_1_re 0.08052054470768 +wfi2s1k1_wfc_fp_power_2 1.095467734667e+00 +wfi2s1k1_wfc_fp_power_3 3.748663702387e-02 +wfi2s1k1_wfc_fp_power_4 1.830922813639e-02 +wfi2s1k1_wfc_fp_power_5 1.530734557375e-01 +wfi2s1k1_wfc_fp_power_6 5.973804480090e-01 +wfi2s1k1_wfc_fp_power_7 4.982343278667e-01 +wfi2s1k1_wfc_fp_cross_0_re -4.791342185551e-01 +wfi2s1k1_wfc_fp_cross_0_im -3.976458253083e-01 +wfi2s1k1_wfc_fp_cross_1_re 8.052054470768e-02 wfi2s1k1_wfc_fp_cross_1_im -3.271878547373e-01 -wfi2s1k1_wfc_fp_cross_2_re -0.1657600954243 -wfi2s1k1_wfc_fp_cross_2_im 0.1165718323857 -wfi2s1k1_wfc_fp_cross_3_re 0.01972947350899 -wfi2s1k1_wfc_fp_cross_3_im 0.01723656765119 +wfi2s1k1_wfc_fp_cross_2_re -1.657600954243e-01 +wfi2s1k1_wfc_fp_cross_2_im 1.165718323857e-01 +wfi2s1k1_wfc_fp_cross_3_re 1.972947350899e-02 +wfi2s1k1_wfc_fp_cross_3_im 1.723656765119e-02 wfi2s1k1_wfc_fp_cross_4_re 1.962167861272e-02 -wfi2s1k1_wfc_fp_cross_4_im 0.04916958347162 -wfi2s1k1_wfc_fp_cross_5_re 0.1382550312479 -wfi2s1k1_wfc_fp_cross_5_im 0.2689398369551 -wfi2s1k1_wfc_fp_cross_6_re -0.06405284331714001 -wfi2s1k1_wfc_fp_cross_6_im 0.5417865624556 -wfi2s1k1_wfc_fp_cross_7_re -1.303279140278 -wfi2s1k1_wfc_fp_cross_7_im 0.4064682788777 +wfi2s1k1_wfc_fp_cross_4_im 4.916958347162e-02 +wfi2s1k1_wfc_fp_cross_5_re 1.382550312479e-01 +wfi2s1k1_wfc_fp_cross_5_im 2.689398369551e-01 +wfi2s1k1_wfc_fp_cross_6_re -6.405284331714e-02 +wfi2s1k1_wfc_fp_cross_6_im 5.417865624556e-01 +wfi2s1k1_wfc_fp_cross_7_re -1.303279140278e+00 +wfi2s1k1_wfc_fp_cross_7_im 4.064682788777e-01 wfi2s2k1_wfc_fp_components 1 wfi2s2k1_wfc_fp_nx 32 wfi2s2k1_wfc_fp_ny 32 wfi2s2k1_wfc_fp_nz 32 wfi2s2k1_wfc_fp_voxel 3.051757812500e-02 wfi2s2k1_wfc_fp_rms 3.162363477570e-02 -wfi2s2k1_wfc_fp_power_0 3.740715714675 +wfi2s2k1_wfc_fp_power_0 3.740715714675e+00 wfi2s2k1_wfc_fp_power_1 1.036410301393e-01 -wfi2s2k1_wfc_fp_power_2 1.095467735549 -wfi2s2k1_wfc_fp_power_3 0.03748663710151 -wfi2s2k1_wfc_fp_power_4 0.0183092281561 -wfi2s2k1_wfc_fp_power_5 0.1530734551344 -wfi2s2k1_wfc_fp_power_6 0.5973804469839 -wfi2s2k1_wfc_fp_power_7 0.4982343278093 -wfi2s2k1_wfc_fp_cross_0_re -0.4791342200155 -wfi2s2k1_wfc_fp_cross_0_im -0.3976458251969 -wfi2s2k1_wfc_fp_cross_1_re 0.08052054517351 +wfi2s2k1_wfc_fp_power_2 1.095467735549e+00 +wfi2s2k1_wfc_fp_power_3 3.748663710151e-02 +wfi2s2k1_wfc_fp_power_4 1.830922815610e-02 +wfi2s2k1_wfc_fp_power_5 1.530734551344e-01 +wfi2s2k1_wfc_fp_power_6 5.973804469839e-01 +wfi2s2k1_wfc_fp_power_7 4.982343278093e-01 +wfi2s2k1_wfc_fp_cross_0_re -4.791342200155e-01 +wfi2s2k1_wfc_fp_cross_0_im -3.976458251969e-01 +wfi2s2k1_wfc_fp_cross_1_re 8.052054517351e-02 wfi2s2k1_wfc_fp_cross_1_im -3.271878552922e-01 -wfi2s2k1_wfc_fp_cross_2_re -0.1657600963991 -wfi2s2k1_wfc_fp_cross_2_im 0.1165718315062 -wfi2s2k1_wfc_fp_cross_3_re 0.01972947354649 -wfi2s2k1_wfc_fp_cross_3_im 0.01723656767093 +wfi2s2k1_wfc_fp_cross_2_re -1.657600963991e-01 +wfi2s2k1_wfc_fp_cross_2_im 1.165718315062e-01 +wfi2s2k1_wfc_fp_cross_3_re 1.972947354649e-02 +wfi2s2k1_wfc_fp_cross_3_im 1.723656767093e-02 wfi2s2k1_wfc_fp_cross_4_re 1.962167893420e-02 -wfi2s2k1_wfc_fp_cross_4_im 0.04916958326183 -wfi2s2k1_wfc_fp_cross_5_re 0.1382550301033 -wfi2s2k1_wfc_fp_cross_5_im 0.2689398365818 -wfi2s2k1_wfc_fp_cross_6_re -0.06405284302498999 -wfi2s2k1_wfc_fp_cross_6_im 0.5417865619872 -wfi2s2k1_wfc_fp_cross_7_re -1.303279140208 -wfi2s2k1_wfc_fp_cross_7_im 0.4064682796064 +wfi2s2k1_wfc_fp_cross_4_im 4.916958326183e-02 +wfi2s2k1_wfc_fp_cross_5_re 1.382550301033e-01 +wfi2s2k1_wfc_fp_cross_5_im 2.689398365818e-01 +wfi2s2k1_wfc_fp_cross_6_re -6.405284302499e-02 +wfi2s2k1_wfc_fp_cross_6_im 5.417865619872e-01 +wfi2s2k1_wfc_fp_cross_7_re -1.303279140208e+00 +wfi2s2k1_wfc_fp_cross_7_im 4.064682796064e-01 totaltimeref 0.39 diff --git a/tests/02_NAO_Gamma/md_out_hk_spin2/hks1_nao.txt.ref b/tests/02_NAO_Gamma/md_out_hk_spin2/hks1_nao.txt.ref index 4f714253ca3..27d9ae82fdf 100644 --- a/tests/02_NAO_Gamma/md_out_hk_spin2/hks1_nao.txt.ref +++ b/tests/02_NAO_Gamma/md_out_hk_spin2/hks1_nao.txt.ref @@ -28,7 +28,7 @@ Row 5 -6.66134e-16 -2.77556e-16 -5.27356e-16 -6.59195e-17 2.06432e-16 -4.12885e-02 -3.38271e-17 2.34188e-17 -1.32848e-02 4.68375e-17 -1.77608e-01 1.73472e-18 9.36751e-17 1.73472e-16 Row 6 - 7.68029e-01 -1.66533e-16 -3.40006e-16 7.21645e-16 0.00000e+00 7.77156e-16 -2.25028e-16 3.92223e-02 + 7.68029e-01 -1.66533e-16 -3.40006e-16 7.21645e-16 0.00000e00 7.77156e-16 -2.25028e-16 3.92223e-02 9.71445e-17 -1.11022e-15 -1.32848e-02 -5.55112e-17 -3.46945e-18 1.33548e-01 -8.67362e-17 1.43982e-16 -1.24900e-16 2.56739e-16 1.17961e-16 1.20655e-16 -3.73237e-02 Row 7 diff --git a/tests/02_NAO_Gamma/md_out_hk_spin2/hks2_nao.txt.ref b/tests/02_NAO_Gamma/md_out_hk_spin2/hks2_nao.txt.ref index e9039cc13a2..29cfa26b74b 100644 --- a/tests/02_NAO_Gamma/md_out_hk_spin2/hks2_nao.txt.ref +++ b/tests/02_NAO_Gamma/md_out_hk_spin2/hks2_nao.txt.ref @@ -11,7 +11,7 @@ Row 1 4.16334e-17 1.52656e-16 6.51389e-16 3.55618e-17 1.22298e-16 -1.72465e-15 -2.77556e-17 6.80012e-16 4.34511e-15 -4.71845e-16 Row 2 - 8.97099e-01 9.71445e-17 -3.19189e-16 0.00000e+00 3.88578e-16 -3.33067e-16 2.22045e-16 2.83184e-15 + 8.97099e-01 9.71445e-17 -3.19189e-16 0.00000e00 3.88578e-16 -3.33067e-16 2.22045e-16 2.83184e-15 6.93889e-17 5.55112e-17 -4.81286e-15 -4.85723e-17 -4.17916e-01 9.78287e-02 7.23380e-16 -1.78893e-15 -1.71824e-15 2.26902e-15 4.92661e-16 9.88792e-16 -3.76668e-15 -5.55112e-16 6.80012e-16 9.02470e-15 4.85723e-16 diff --git a/tests/02_NAO_Gamma/md_out_hk_syns/hk_nao.txt.ref b/tests/02_NAO_Gamma/md_out_hk_syns/hk_nao.txt.ref index af0ed355fe7..06df277ab76 100644 --- a/tests/02_NAO_Gamma/md_out_hk_syns/hk_nao.txt.ref +++ b/tests/02_NAO_Gamma/md_out_hk_syns/hk_nao.txt.ref @@ -7,11 +7,11 @@ #------------------------------------------------------------------------ Row 1 -3.31965e-01 -7.79032e-01 8.88178e-16 -6.66134e-16 6.93889e-16 -4.44089e-16 3.33067e-16 4.99600e-16 - -2.09274e-16 2.77556e-17 0.00000e+00 1.24766e-15 8.32667e-16 -5.55603e-01 -4.17916e-01 3.50414e-16 + -2.09274e-16 2.77556e-17 0.00000e00 1.24766e-15 8.32667e-16 -5.55603e-01 -4.17916e-01 3.50414e-16 -5.72459e-16 -3.53884e-16 -2.44596e-16 -2.21177e-16 -2.86229e-17 1.00271e-15 -1.80411e-16 -9.71445e-17 -2.33843e-16 -5.13478e-16 Row 2 - 8.97099e-01 9.71445e-17 1.38778e-17 6.93889e-16 0.00000e+00 -2.22045e-16 4.44089e-16 -7.72954e-16 + 8.97099e-01 9.71445e-17 1.38778e-17 6.93889e-16 0.00000e00 -2.22045e-16 4.44089e-16 -7.72954e-16 -1.38778e-17 -3.46945e-16 1.14965e-15 1.36696e-15 -4.17916e-01 9.78287e-02 1.42421e-15 -1.52656e-16 -2.08167e-16 1.39125e-15 -2.29330e-15 -1.38778e-15 9.84842e-16 -6.52256e-16 -4.30211e-16 -3.70046e-16 -9.64506e-16 @@ -20,7 +20,7 @@ Row 3 -2.49800e-16 8.66627e-17 6.39676e-02 4.71845e-16 1.49880e-15 -4.12885e-02 -8.15320e-17 -1.35308e-16 -1.32847e-02 6.07153e-18 7.45931e-17 3.36536e-16 1.73472e-17 5.55112e-17 -2.39025e-17 -1.77608e-01 Row 4 - 3.88002e-01 -4.05925e-16 -6.03684e-16 4.20473e-01 2.08167e-17 0.00000e+00 1.11022e-16 6.39676e-02 + 3.88002e-01 -4.05925e-16 -6.03684e-16 4.20473e-01 2.08167e-17 0.00000e00 1.11022e-16 6.39676e-02 1.94289e-16 8.32667e-17 -9.71445e-17 -2.49800e-16 -3.98986e-17 -4.12885e-02 3.12250e-17 6.50521e-17 -1.32847e-02 8.50015e-17 2.25514e-17 2.61943e-16 -1.77608e-01 3.81639e-17 -2.06432e-16 Row 5 @@ -29,14 +29,14 @@ Row 5 -1.32847e-02 -3.64292e-17 -1.77608e-01 1.66533e-16 -1.14492e-16 4.16334e-17 Row 6 7.68029e-01 7.07767e-16 1.87350e-16 -3.83027e-15 -3.60822e-16 -1.13798e-15 1.74472e-16 3.92223e-02 - 0.00000e+00 4.99600e-16 -1.32847e-02 8.32667e-17 -5.55112e-17 1.33548e-01 9.28077e-17 -2.51535e-17 + 0.00000e00 4.99600e-16 -1.32847e-02 8.32667e-17 -5.55112e-17 1.33548e-01 9.28077e-17 -2.51535e-17 2.56739e-16 -4.51028e-17 -6.59195e-17 3.62838e-17 -3.73237e-02 Row 7 7.68029e-01 -5.55112e-16 -2.22045e-16 5.55112e-17 3.92223e-02 4.99600e-16 -9.99201e-16 3.60822e-16 -1.66533e-16 -2.08167e-17 -1.32847e-02 6.59195e-17 6.67869e-17 1.33548e-01 -1.04951e-16 -3.12250e-17 -4.16334e-17 -3.73237e-02 1.45717e-16 5.89806e-17 Row 8 - 7.68029e-01 5.55112e-16 3.92223e-02 -1.94289e-16 -3.33067e-16 -1.94289e-16 9.71445e-17 0.00000e+00 + 7.68029e-01 5.55112e-16 3.92223e-02 -1.94289e-16 -3.33067e-16 -1.94289e-16 9.71445e-17 0.00000e00 -8.32667e-17 1.04083e-17 -1.32847e-02 -6.85216e-17 5.11743e-17 1.33548e-01 -1.00614e-16 -3.73237e-02 1.07553e-16 -1.42247e-16 -1.49186e-16 Row 9 diff --git a/tests/02_NAO_Gamma/md_out_hk_syns/result.ref b/tests/02_NAO_Gamma/md_out_hk_syns/result.ref index 8c2209fbf8b..87d0f1da5ac 100644 --- a/tests/02_NAO_Gamma/md_out_hk_syns/result.ref +++ b/tests/02_NAO_Gamma/md_out_hk_syns/result.ref @@ -1,5 +1,5 @@ etotref -196.6304531401825 -etotperatomref -98.31522657009999 +etotperatomref -98.3152265701 totalforceref 0.717564 totalstressref 1315.347917 CompareH_pass 0 diff --git a/tests/02_NAO_Gamma/relax_cell/result.ref b/tests/02_NAO_Gamma/relax_cell/result.ref index 082c994252e..f67dba3ed0f 100644 --- a/tests/02_NAO_Gamma/relax_cell/result.ref +++ b/tests/02_NAO_Gamma/relax_cell/result.ref @@ -1,4 +1,4 @@ -etotref -202.4208596977334 +etotref -202.4208596977334000 etotperatomref -101.2104298489 totalforceref 0.000000 totalstressref 625.031700 diff --git a/tests/02_NAO_Gamma/relax_lbfgs/result.ref b/tests/02_NAO_Gamma/relax_lbfgs/result.ref index 68c19db4ee2..b8300b826da 100644 --- a/tests/02_NAO_Gamma/relax_lbfgs/result.ref +++ b/tests/02_NAO_Gamma/relax_lbfgs/result.ref @@ -1,4 +1,4 @@ -etotref -196.621870232331 +etotref -196.6218702323310 etotperatomref -98.3109351162 totalforceref 0.089652 pointgroupref C_3v diff --git a/tests/02_NAO_Gamma/relax_old_cg/result.ref b/tests/02_NAO_Gamma/relax_old_cg/result.ref index ad023529f81..986e11f4b4c 100644 --- a/tests/02_NAO_Gamma/relax_old_cg/result.ref +++ b/tests/02_NAO_Gamma/relax_old_cg/result.ref @@ -1,4 +1,4 @@ -etotref -195.5641766054834 +etotref -195.5641766054834000 etotperatomref -97.7820883027 totalforceref 15.805546 totalstressref 1875.626439 diff --git a/tests/02_NAO_Gamma/relax_out_hk_spin2/result.ref b/tests/02_NAO_Gamma/relax_out_hk_spin2/result.ref index 719fe378eaf..1842004360f 100644 --- a/tests/02_NAO_Gamma/relax_out_hk_spin2/result.ref +++ b/tests/02_NAO_Gamma/relax_out_hk_spin2/result.ref @@ -1,5 +1,5 @@ etotref -186.6797375125783 -etotperatomref -93.33986875630001 +etotperatomref -93.3398687563 totalforceref 21.160350 CompareH1_pass 0 CompareH2_pass 0 diff --git a/tests/02_NAO_Gamma/scf_FeBiTe/result.ref b/tests/02_NAO_Gamma/scf_FeBiTe/result.ref index 0d2122d8d57..481c27aa46f 100644 --- a/tests/02_NAO_Gamma/scf_FeBiTe/result.ref +++ b/tests/02_NAO_Gamma/scf_FeBiTe/result.ref @@ -1,4 +1,4 @@ -etotref -22413.27386407716 +etotref -22413.2738640771600000 etotperatomref -2241.3273864077 totalforceref 25.161546 totalstressref 88.339388 diff --git a/tests/02_NAO_Gamma/scf_afm/result.ref b/tests/02_NAO_Gamma/scf_afm/result.ref index d627139f495..4a4646e522b 100644 --- a/tests/02_NAO_Gamma/scf_afm/result.ref +++ b/tests/02_NAO_Gamma/scf_afm/result.ref @@ -1,3 +1,3 @@ -etotref -6242.92410121454 +etotref -6242.924101214540 etotperatomref -3121.4620506073 totaltimeref 1.67 diff --git a/tests/02_NAO_Gamma/scf_elenum/result.ref b/tests/02_NAO_Gamma/scf_elenum/result.ref index ee55517b65f..025d68bc819 100644 --- a/tests/02_NAO_Gamma/scf_elenum/result.ref +++ b/tests/02_NAO_Gamma/scf_elenum/result.ref @@ -1,7 +1,7 @@ -etotref -1892.172755140168 +etotref -1892.1727551401680000 etotperatomref -1892.1727551402 totalforceref 0.000000 -totalstressref 1296.33984 +totalstressref 1296.339840 pointgroupref O_h spacegroupref O_h nksibzref 1 diff --git a/tests/02_NAO_Gamma/scf_elenum_spin2/result.ref b/tests/02_NAO_Gamma/scf_elenum_spin2/result.ref index 4da44be494a..2c3e07c8124 100644 --- a/tests/02_NAO_Gamma/scf_elenum_spin2/result.ref +++ b/tests/02_NAO_Gamma/scf_elenum_spin2/result.ref @@ -1,4 +1,4 @@ -etotref -1892.101726864532 +etotref -1892.1017268645320000 etotperatomref -1892.1017268645 totalforceref 0.000000 totalstressref 1281.331863 diff --git a/tests/02_NAO_Gamma/scf_force_stress/result.ref b/tests/02_NAO_Gamma/scf_force_stress/result.ref index 81249ab6110..98108b81ac8 100644 --- a/tests/02_NAO_Gamma/scf_force_stress/result.ref +++ b/tests/02_NAO_Gamma/scf_force_stress/result.ref @@ -1,5 +1,5 @@ -etotref -204.1266249420426 -etotperatomref -102.063312471 +etotref -204.1266249420426000 +etotperatomref -102.0633124710 totalforceref 0.793772 totalstressref 16.211881 pointgroupref C_1h diff --git a/tests/02_NAO_Gamma/scf_metagga/result.ref b/tests/02_NAO_Gamma/scf_metagga/result.ref index 5e84e690d60..6e3d5b3a043 100644 --- a/tests/02_NAO_Gamma/scf_metagga/result.ref +++ b/tests/02_NAO_Gamma/scf_metagga/result.ref @@ -1,5 +1,5 @@ -etotref -195.8787910182904 +etotref -195.8787910182904000 etotperatomref -97.9393955091 totalforceref 19.045494 -totalstressref 1769.24365 +totalstressref 1769.243650 totaltimeref 5.63 diff --git a/tests/02_NAO_Gamma/scf_out_hk/result.ref b/tests/02_NAO_Gamma/scf_out_hk/result.ref index 0a71b828732..29dfa978449 100644 --- a/tests/02_NAO_Gamma/scf_out_hk/result.ref +++ b/tests/02_NAO_Gamma/scf_out_hk/result.ref @@ -1,4 +1,4 @@ -etotref -204.1062810637854 +etotref -204.106281063785 etotperatomref -102.0531405319 CompareH_pass 0 CompareS_pass 0 diff --git a/tests/02_NAO_Gamma/scf_out_hk_spin2/result.ref b/tests/02_NAO_Gamma/scf_out_hk_spin2/result.ref index a8b2353b142..f34928e0f83 100644 --- a/tests/02_NAO_Gamma/scf_out_hk_spin2/result.ref +++ b/tests/02_NAO_Gamma/scf_out_hk_spin2/result.ref @@ -1,5 +1,5 @@ etotref -170.3619813328899 -etotperatomref -85.18099066640001 +etotperatomref -85.1809906664 CompareH1_pass 0 CompareH2_pass 0 CompareS_pass 0 diff --git a/tests/02_NAO_Gamma/scf_out_hxc/Vxc_R_spin0.ref b/tests/02_NAO_Gamma/scf_out_hxc/Vxc_R_spin0.ref index e84e8e11025..87ee81fb2e7 100644 --- a/tests/02_NAO_Gamma/scf_out_hxc/Vxc_R_spin0.ref +++ b/tests/02_NAO_Gamma/scf_out_hxc/Vxc_R_spin0.ref @@ -2,6 +2,6 @@ STEP: 0 Matrix Dimension of Vxc_R_spin0(R): 26 Matrix number of Vxc_R_spin0(R): 1 0 0 0 132 - -6.9942550624066713e-01 1.5463063203530258e-01 -2.0259061403364437e-02 -9.9837251381793918e-02 1.5463063203530261e-01 -3.6385953345922240e-01 -9.9817821797355127e-02 -1.3603267237845876e-01 -6.1022109426536897e-01 -2.0522154128699752e-01 4.8407340904810386e-03 3.8642546267635781e-02 -6.5468569426473139e-02 1.7171162093130927e-02 -6.1022109426536986e-01 -2.0522154128699804e-01 4.8407340904811566e-03 3.8642546267635747e-02 -6.5468569426473361e-02 1.7171162093130958e-02 -6.1022109426537141e-01 -2.0522154128699774e-01 4.8407340904810525e-03 3.8642546267635650e-02 -6.5468569426473444e-02 1.7171162093130927e-02 -2.0522154128699752e-01 -4.3911394596234787e-01 -1.0496825783703756e-03 -6.5502453036844835e-02 2.3644439894162789e-02 -6.8692371198340776e-02 -2.0522154128699807e-01 -4.3911394596234765e-01 -1.0496825783703374e-03 -6.5502453036844863e-02 2.3644439894162733e-02 -6.8692371198340985e-02 -2.0522154128699774e-01 -4.3911394596234704e-01 -1.0496825783703097e-03 -6.5502453036844765e-02 2.3644439894162744e-02 -6.8692371198340874e-02 -6.9816057164905287e-01 -4.4836638432520261e-03 4.8407340904810525e-03 -1.0496825783703166e-03 -6.9982216647473372e-01 -1.7145947104826899e-02 6.8634301443793955e-02 -3.0379720520028755e-04 4.8407340904811566e-03 -1.0496825783703340e-03 -6.9982216647473305e-01 -1.7145947104826958e-02 6.8634301443793955e-02 -3.0379720520029043e-04 -6.9816057164905265e-01 -4.4836638432520148e-03 4.8407340904810595e-03 -1.0496825783703652e-03 -6.9982216647473172e-01 -1.7145947104826871e-02 6.8634301443794052e-02 -3.0379720520029281e-04 -2.0259061403364437e-02 -9.9817821797355127e-02 -6.9942685159720341e-01 1.5462905088272316e-01 -9.9837251381793918e-02 -1.3603267237845876e-01 1.5462905088272316e-01 -3.6386399049168405e-01 3.8642546267635781e-02 -6.5502453036844835e-02 -1.7145947104826871e-02 -6.1022350962873806e-01 -2.0521916205076804e-01 -4.8403369093619943e-03 3.8642546267635747e-02 -6.5502453036844863e-02 -1.7145947104826958e-02 -6.1022350962873628e-01 -2.0521916205076723e-01 -4.8403369093618972e-03 3.8642546267635650e-02 -6.5502453036844765e-02 -1.7145947104826899e-02 -6.1022350962873551e-01 -2.0521916205076698e-01 -4.8403369093619067e-03 -6.5468569426473139e-02 2.3644439894162789e-02 6.8634301443794052e-02 -2.0521916205076804e-01 -4.3912809569919353e-01 1.0497133323296077e-03 -6.5468569426473361e-02 2.3644439894162733e-02 6.8634301443793955e-02 -2.0521916205076723e-01 -4.3912809569919442e-01 1.0497133323295461e-03 -6.5468569426473444e-02 2.3644439894162744e-02 6.8634301443793955e-02 -2.0521916205076704e-01 -4.3912809569919392e-01 1.0497133323295717e-03 -4.4836638432520261e-03 -6.9816816530558246e-01 1.7171162093130927e-02 -6.8692371198340874e-02 -3.0379720520028755e-04 -4.8403369093618998e-03 1.0497133323295604e-03 -6.9982329620404016e-01 1.7171162093130958e-02 -6.8692371198340985e-02 -3.0379720520029043e-04 -4.8403369093618902e-03 1.0497133323295487e-03 -6.9982329620403749e-01 -4.4836638432520148e-03 -6.9816816530558423e-01 1.7171162093130927e-02 -6.8692371198340776e-02 -3.0379720520029281e-04 -4.8403369093619805e-03 1.0497133323296034e-03 -6.9982329620404315e-01 + -6.99425506e-01 1.54630632e-01 -2.02590614e-02 -9.98372514e-02 1.54630632e-01 -3.63859533e-01 -9.98178218e-02 -1.36032672e-01 -6.10221094e-01 -2.05221541e-01 4.84073409e-03 3.86425463e-02 -6.54685694e-02 1.71711621e-02 -6.10221094e-01 -2.05221541e-01 4.84073409e-03 3.86425463e-02 -6.54685694e-02 1.71711621e-02 -6.10221094e-01 -2.05221541e-01 4.84073409e-03 3.86425463e-02 -6.54685694e-02 1.71711621e-02 -2.05221541e-01 -4.39113946e-01 -1.04968258e-03 -6.55024530e-02 2.36444399e-02 -6.86923712e-02 -2.05221541e-01 -4.39113946e-01 -1.04968258e-03 -6.55024530e-02 2.36444399e-02 -6.86923712e-02 -2.05221541e-01 -4.39113946e-01 -1.04968258e-03 -6.55024530e-02 2.36444399e-02 -6.86923712e-02 -6.98160572e-01 -4.48366384e-03 4.84073409e-03 -1.04968258e-03 -6.99822166e-01 -1.71459471e-02 6.86343014e-02 -3.03797205e-04 4.84073409e-03 -1.04968258e-03 -6.99822166e-01 -1.71459471e-02 6.86343014e-02 -3.03797205e-04 -6.98160572e-01 -4.48366384e-03 4.84073409e-03 -1.04968258e-03 -6.99822166e-01 -1.71459471e-02 6.86343014e-02 -3.03797205e-04 -2.02590614e-02 -9.98178218e-02 -6.99426852e-01 1.54629051e-01 -9.98372514e-02 -1.36032672e-01 1.54629051e-01 -3.63863990e-01 3.86425463e-02 -6.55024530e-02 -1.71459471e-02 -6.10223510e-01 -2.05219162e-01 -4.84033691e-03 3.86425463e-02 -6.55024530e-02 -1.71459471e-02 -6.10223510e-01 -2.05219162e-01 -4.84033691e-03 3.86425463e-02 -6.55024530e-02 -1.71459471e-02 -6.10223510e-01 -2.05219162e-01 -4.84033691e-03 -6.54685694e-02 2.36444399e-02 6.86343014e-02 -2.05219162e-01 -4.39128096e-01 1.04971333e-03 -6.54685694e-02 2.36444399e-02 6.86343014e-02 -2.05219162e-01 -4.39128096e-01 1.04971333e-03 -6.54685694e-02 2.36444399e-02 6.86343014e-02 -2.05219162e-01 -4.39128096e-01 1.04971333e-03 -4.48366384e-03 -6.98168165e-01 1.71711621e-02 -6.86923712e-02 -3.03797205e-04 -4.84033691e-03 1.04971333e-03 -6.99823296e-01 1.71711621e-02 -6.86923712e-02 -3.03797205e-04 -4.84033691e-03 1.04971333e-03 -6.99823296e-01 -4.48366384e-03 -6.98168165e-01 1.71711621e-02 -6.86923712e-02 -3.03797205e-04 -4.84033691e-03 1.04971333e-03 -6.99823296e-01 0 1 13 14 0 1 13 14 2 5 12 15 18 25 3 6 10 16 19 23 4 7 9 17 20 22 2 5 12 15 18 25 3 6 10 16 19 23 4 7 9 17 20 22 8 21 4 7 9 17 20 22 3 6 10 16 19 23 11 24 2 5 12 15 18 25 0 1 13 14 0 1 13 14 2 5 12 15 18 25 3 6 10 16 19 23 4 7 9 17 20 22 2 5 12 15 18 25 3 6 10 16 19 23 4 7 9 17 20 22 8 21 4 7 9 17 20 22 3 6 10 16 19 23 11 24 2 5 12 15 18 25 0 4 8 14 20 26 32 38 44 46 52 58 60 66 70 74 80 86 92 98 104 110 112 118 124 126 132 diff --git a/tests/02_NAO_Gamma/scf_solvation/result.ref b/tests/02_NAO_Gamma/scf_solvation/result.ref index 30ff1c28325..1e6cd147a8a 100644 --- a/tests/02_NAO_Gamma/scf_solvation/result.ref +++ b/tests/02_NAO_Gamma/scf_solvation/result.ref @@ -1,4 +1,4 @@ -etotref -443.7853002083373 +etotref -443.7853002083373000 etotperatomref -147.9284334028 totalforceref 187.944966 totalstressref 4511.632916 diff --git a/tests/02_NAO_Gamma/scf_u_spin2/result.ref b/tests/02_NAO_Gamma/scf_u_spin2/result.ref index ed0d2f042e0..14357db311e 100644 --- a/tests/02_NAO_Gamma/scf_u_spin2/result.ref +++ b/tests/02_NAO_Gamma/scf_u_spin2/result.ref @@ -1,4 +1,4 @@ -etotref -6354.426315806631 +etotref -6354.4263158066310000 etotperatomref -1588.6065789517 totalforceref 223.502592 totalstressref 51697.359894 diff --git a/tests/02_NAO_Gamma/scf_u_spin2_old/result.ref b/tests/02_NAO_Gamma/scf_u_spin2_old/result.ref index fceab2cb89e..f603136cfdb 100644 --- a/tests/02_NAO_Gamma/scf_u_spin2_old/result.ref +++ b/tests/02_NAO_Gamma/scf_u_spin2_old/result.ref @@ -1,3 +1,3 @@ -etotref -6304.228871591055 +etotref -6304.2288715910550000 etotperatomref -1576.0572178978 totaltimeref 1.17 diff --git a/tests/03_NAO_multik/get_wf/result.ref b/tests/03_NAO_multik/get_wf/result.ref index 9206231c4b1..6e823a38e55 100644 --- a/tests/03_NAO_multik/get_wf/result.ref +++ b/tests/03_NAO_multik/get_wf/result.ref @@ -10,30 +10,30 @@ wfi1s1k1_wfc_fp_ny 32 wfi1s1k1_wfc_fp_nz 32 wfi1s1k1_wfc_fp_voxel 3.051757812500e-02 wfi1s1k1_wfc_fp_rms 3.162277139505e-02 -wfi1s1k1_wfc_fp_power_0 0.6287831529809 -wfi1s1k1_wfc_fp_power_1 0.8656816872019 -wfi1s1k1_wfc_fp_power_2 1.21816408213 +wfi1s1k1_wfc_fp_power_0 6.287831529809e-01 +wfi1s1k1_wfc_fp_power_1 8.656816872019e-01 +wfi1s1k1_wfc_fp_power_2 1.218164082130e+00 wfi1s1k1_wfc_fp_power_3 3.748811143267e-01 -wfi1s1k1_wfc_fp_power_4 0.5964590751141 -wfi1s1k1_wfc_fp_power_5 0.8871007294664 -wfi1s1k1_wfc_fp_power_6 1.452480691106 +wfi1s1k1_wfc_fp_power_4 5.964590751141e-01 +wfi1s1k1_wfc_fp_power_5 8.871007294664e-01 +wfi1s1k1_wfc_fp_power_6 1.452480691106e+00 wfi1s1k1_wfc_fp_power_7 1.467788450344e+00 -wfi1s1k1_wfc_fp_cross_0_re -0.1206505699599 -wfi1s1k1_wfc_fp_cross_0_im -0.7278526641601 -wfi1s1k1_wfc_fp_cross_1_re -0.8715460984591 -wfi1s1k1_wfc_fp_cross_1_im 0.5430927509805 +wfi1s1k1_wfc_fp_cross_0_re -1.206505699599e-01 +wfi1s1k1_wfc_fp_cross_0_im -7.278526641601e-01 +wfi1s1k1_wfc_fp_cross_1_re -8.715460984591e-01 +wfi1s1k1_wfc_fp_cross_1_im 5.430927509805e-01 wfi1s1k1_wfc_fp_cross_2_re -6.427364336380e-01 -wfi1s1k1_wfc_fp_cross_2_im 0.2087020860971 +wfi1s1k1_wfc_fp_cross_2_im 2.087020860971e-01 wfi1s1k1_wfc_fp_cross_3_re -4.073116839971e-01 wfi1s1k1_wfc_fp_cross_3_im -2.402048522493e-01 -wfi1s1k1_wfc_fp_cross_4_re 0.4556410304867 -wfi1s1k1_wfc_fp_cross_4_im 0.5670189873079 +wfi1s1k1_wfc_fp_cross_4_re 4.556410304867e-01 +wfi1s1k1_wfc_fp_cross_4_im 5.670189873079e-01 wfi1s1k1_wfc_fp_cross_5_re 3.954643003397e-01 -wfi1s1k1_wfc_fp_cross_5_im 1.064004063425 +wfi1s1k1_wfc_fp_cross_5_im 1.064004063425e+00 wfi1s1k1_wfc_fp_cross_6_re 1.018375161039e+00 -wfi1s1k1_wfc_fp_cross_6_im 1.046349081556 +wfi1s1k1_wfc_fp_cross_6_im 1.046349081556e+00 wfi1s1k1_wfc_fp_cross_7_re -6.452809060783e-01 -wfi1s1k1_wfc_fp_cross_7_im 0.7117113707753 +wfi1s1k1_wfc_fp_cross_7_im 7.117113707753e-01 wfi1s1k2_wfc_fp_components 1 wfi1s1k2_wfc_fp_nx 32 wfi1s1k2_wfc_fp_ny 32 @@ -41,29 +41,29 @@ wfi1s1k2_wfc_fp_nz 32 wfi1s1k2_wfc_fp_voxel 3.051757812500e-02 wfi1s1k2_wfc_fp_rms 3.162276224997e-02 wfi1s1k2_wfc_fp_power_0 2.524737012629e+00 -wfi1s1k2_wfc_fp_power_1 1.892367615616 -wfi1s1k2_wfc_fp_power_2 2.620868995208 +wfi1s1k2_wfc_fp_power_1 1.892367615616e+00 +wfi1s1k2_wfc_fp_power_2 2.620868995208e+00 wfi1s1k2_wfc_fp_power_3 3.141000940040e-01 -wfi1s1k2_wfc_fp_power_4 3.462864900046 -wfi1s1k2_wfc_fp_power_5 0.747041157569 +wfi1s1k2_wfc_fp_power_4 3.462864900046e+00 +wfi1s1k2_wfc_fp_power_5 7.470411575690e-01 wfi1s1k2_wfc_fp_power_6 1.018071210697e-01 -wfi1s1k2_wfc_fp_power_7 0.05470636947589 -wfi1s1k2_wfc_fp_cross_0_re -2.174903197236 -wfi1s1k2_wfc_fp_cross_0_im -0.21800579947 -wfi1s1k2_wfc_fp_cross_1_re -1.119378504737 -wfi1s1k2_wfc_fp_cross_1_im 1.925263455851 +wfi1s1k2_wfc_fp_power_7 5.470636947589e-02 +wfi1s1k2_wfc_fp_cross_0_re -2.174903197236e+00 +wfi1s1k2_wfc_fp_cross_0_im -2.180057994700e-01 +wfi1s1k2_wfc_fp_cross_1_re -1.119378504737e+00 +wfi1s1k2_wfc_fp_cross_1_im 1.925263455851e+00 wfi1s1k2_wfc_fp_cross_2_re -4.895499628713e-01 wfi1s1k2_wfc_fp_cross_2_im 7.639084507722e-01 wfi1s1k2_wfc_fp_cross_3_re 1.032149013745e+00 -wfi1s1k2_wfc_fp_cross_3_im -0.1495145260339 -wfi1s1k2_wfc_fp_cross_4_re 1.570278141607 -wfi1s1k2_wfc_fp_cross_4_im -0.3480361495975 -wfi1s1k2_wfc_fp_cross_5_re -0.1222155364113 -wfi1s1k2_wfc_fp_cross_5_im 0.2472194773184 +wfi1s1k2_wfc_fp_cross_3_im -1.495145260339e-01 +wfi1s1k2_wfc_fp_cross_4_re 1.570278141607e+00 +wfi1s1k2_wfc_fp_cross_4_im -3.480361495975e-01 +wfi1s1k2_wfc_fp_cross_5_re -1.222155364113e-01 +wfi1s1k2_wfc_fp_cross_5_im 2.472194773184e-01 wfi1s1k2_wfc_fp_cross_6_re -6.319300999723e-03 wfi1s1k2_wfc_fp_cross_6_im -7.436111858846e-02 wfi1s1k2_wfc_fp_cross_7_re 1.316015295989e-01 -wfi1s1k2_wfc_fp_cross_7_im -0.3475633081414 +wfi1s1k2_wfc_fp_cross_7_im -3.475633081414e-01 wfi1s1k3_wfc_fp_components 1 wfi1s1k3_wfc_fp_nx 32 wfi1s1k3_wfc_fp_ny 32 @@ -72,58 +72,58 @@ wfi1s1k3_wfc_fp_voxel 3.051757812500e-02 wfi1s1k3_wfc_fp_rms 3.162276224997e-02 wfi1s1k3_wfc_fp_power_0 2.313507704333e+00 wfi1s1k3_wfc_fp_power_1 2.060180194920e-01 -wfi1s1k3_wfc_fp_power_2 0.8162921997643 +wfi1s1k3_wfc_fp_power_2 8.162921997643e-01 wfi1s1k3_wfc_fp_power_3 4.732846130929e-01 -wfi1s1k3_wfc_fp_power_4 3.067359154037 +wfi1s1k3_wfc_fp_power_4 3.067359154037e+00 wfi1s1k3_wfc_fp_power_5 1.477067518711e-02 -wfi1s1k3_wfc_fp_power_6 1.085854273835 +wfi1s1k3_wfc_fp_power_6 1.085854273835e+00 wfi1s1k3_wfc_fp_power_7 1.499756005976e+00 wfi1s1k3_wfc_fp_cross_0_re -5.812854450398e-01 -wfi1s1k3_wfc_fp_cross_0_im 0.3724669925293 +wfi1s1k3_wfc_fp_cross_0_im 3.724669925293e-01 wfi1s1k3_wfc_fp_cross_1_re 9.613355753700e-03 wfi1s1k3_wfc_fp_cross_1_im 4.099737328562e-01 -wfi1s1k3_wfc_fp_cross_2_re -0.1644495532352 +wfi1s1k3_wfc_fp_cross_2_re -1.644495532352e-01 wfi1s1k3_wfc_fp_cross_2_im 5.994121196052e-01 -wfi1s1k3_wfc_fp_cross_3_re 0.332420412805 -wfi1s1k3_wfc_fp_cross_3_im 1.158114980727 -wfi1s1k3_wfc_fp_cross_4_re 0.002416030275355 -wfi1s1k3_wfc_fp_cross_4_im 0.2128410607424 -wfi1s1k3_wfc_fp_cross_5_re -0.029283840923 -wfi1s1k3_wfc_fp_cross_5_im 0.1232125164215 -wfi1s1k3_wfc_fp_cross_6_re 0.4215209751939 -wfi1s1k3_wfc_fp_cross_6_im 1.204506743601 -wfi1s1k3_wfc_fp_cross_7_re 1.400764469694 -wfi1s1k3_wfc_fp_cross_7_im 1.227825706568 +wfi1s1k3_wfc_fp_cross_3_re 3.324204128050e-01 +wfi1s1k3_wfc_fp_cross_3_im 1.158114980727e+00 +wfi1s1k3_wfc_fp_cross_4_re 2.416030275355e-03 +wfi1s1k3_wfc_fp_cross_4_im 2.128410607424e-01 +wfi1s1k3_wfc_fp_cross_5_re -2.928384092300e-02 +wfi1s1k3_wfc_fp_cross_5_im 1.232125164215e-01 +wfi1s1k3_wfc_fp_cross_6_re 4.215209751939e-01 +wfi1s1k3_wfc_fp_cross_6_im 1.204506743601e+00 +wfi1s1k3_wfc_fp_cross_7_re 1.400764469694e+00 +wfi1s1k3_wfc_fp_cross_7_im 1.227825706568e+00 wfi1s2k1_wfc_fp_components 1 wfi1s2k1_wfc_fp_nx 32 wfi1s2k1_wfc_fp_ny 32 wfi1s2k1_wfc_fp_nz 32 wfi1s2k1_wfc_fp_voxel 3.051757812500e-02 wfi1s2k1_wfc_fp_rms 3.162277139505e-02 -wfi1s2k1_wfc_fp_power_0 0.6287831529809 -wfi1s2k1_wfc_fp_power_1 0.8656816872019 -wfi1s2k1_wfc_fp_power_2 1.21816408213 +wfi1s2k1_wfc_fp_power_0 6.287831529809e-01 +wfi1s2k1_wfc_fp_power_1 8.656816872019e-01 +wfi1s2k1_wfc_fp_power_2 1.218164082130e+00 wfi1s2k1_wfc_fp_power_3 3.748811143267e-01 -wfi1s2k1_wfc_fp_power_4 0.5964590751141 -wfi1s2k1_wfc_fp_power_5 0.8871007294664 -wfi1s2k1_wfc_fp_power_6 1.452480691106 +wfi1s2k1_wfc_fp_power_4 5.964590751141e-01 +wfi1s2k1_wfc_fp_power_5 8.871007294664e-01 +wfi1s2k1_wfc_fp_power_6 1.452480691106e+00 wfi1s2k1_wfc_fp_power_7 1.467788450344e+00 -wfi1s2k1_wfc_fp_cross_0_re -0.1206505699599 -wfi1s2k1_wfc_fp_cross_0_im -0.7278526641601 -wfi1s2k1_wfc_fp_cross_1_re -0.8715460984591 -wfi1s2k1_wfc_fp_cross_1_im 0.5430927509805 +wfi1s2k1_wfc_fp_cross_0_re -1.206505699599e-01 +wfi1s2k1_wfc_fp_cross_0_im -7.278526641601e-01 +wfi1s2k1_wfc_fp_cross_1_re -8.715460984591e-01 +wfi1s2k1_wfc_fp_cross_1_im 5.430927509805e-01 wfi1s2k1_wfc_fp_cross_2_re -6.427364336380e-01 -wfi1s2k1_wfc_fp_cross_2_im 0.2087020860971 +wfi1s2k1_wfc_fp_cross_2_im 2.087020860971e-01 wfi1s2k1_wfc_fp_cross_3_re -4.073116839971e-01 wfi1s2k1_wfc_fp_cross_3_im -2.402048522493e-01 -wfi1s2k1_wfc_fp_cross_4_re 0.4556410304867 -wfi1s2k1_wfc_fp_cross_4_im 0.5670189873079 +wfi1s2k1_wfc_fp_cross_4_re 4.556410304867e-01 +wfi1s2k1_wfc_fp_cross_4_im 5.670189873079e-01 wfi1s2k1_wfc_fp_cross_5_re 3.954643003397e-01 -wfi1s2k1_wfc_fp_cross_5_im 1.064004063425 +wfi1s2k1_wfc_fp_cross_5_im 1.064004063425e+00 wfi1s2k1_wfc_fp_cross_6_re 1.018375161039e+00 -wfi1s2k1_wfc_fp_cross_6_im 1.046349081556 +wfi1s2k1_wfc_fp_cross_6_im 1.046349081556e+00 wfi1s2k1_wfc_fp_cross_7_re -6.452809060783e-01 -wfi1s2k1_wfc_fp_cross_7_im 0.7117113707753 +wfi1s2k1_wfc_fp_cross_7_im 7.117113707753e-01 wfi1s2k2_wfc_fp_components 1 wfi1s2k2_wfc_fp_nx 32 wfi1s2k2_wfc_fp_ny 32 @@ -131,29 +131,29 @@ wfi1s2k2_wfc_fp_nz 32 wfi1s2k2_wfc_fp_voxel 3.051757812500e-02 wfi1s2k2_wfc_fp_rms 3.162276224997e-02 wfi1s2k2_wfc_fp_power_0 2.524737012629e+00 -wfi1s2k2_wfc_fp_power_1 1.892367615616 -wfi1s2k2_wfc_fp_power_2 2.620868995208 +wfi1s2k2_wfc_fp_power_1 1.892367615616e+00 +wfi1s2k2_wfc_fp_power_2 2.620868995208e+00 wfi1s2k2_wfc_fp_power_3 3.141000940040e-01 -wfi1s2k2_wfc_fp_power_4 3.462864900046 -wfi1s2k2_wfc_fp_power_5 0.747041157569 +wfi1s2k2_wfc_fp_power_4 3.462864900046e+00 +wfi1s2k2_wfc_fp_power_5 7.470411575690e-01 wfi1s2k2_wfc_fp_power_6 1.018071210697e-01 -wfi1s2k2_wfc_fp_power_7 0.05470636947589 -wfi1s2k2_wfc_fp_cross_0_re -2.174903197236 -wfi1s2k2_wfc_fp_cross_0_im -0.21800579947 -wfi1s2k2_wfc_fp_cross_1_re -1.119378504737 -wfi1s2k2_wfc_fp_cross_1_im 1.925263455851 +wfi1s2k2_wfc_fp_power_7 5.470636947589e-02 +wfi1s2k2_wfc_fp_cross_0_re -2.174903197236e+00 +wfi1s2k2_wfc_fp_cross_0_im -2.180057994700e-01 +wfi1s2k2_wfc_fp_cross_1_re -1.119378504737e+00 +wfi1s2k2_wfc_fp_cross_1_im 1.925263455851e+00 wfi1s2k2_wfc_fp_cross_2_re -4.895499628713e-01 wfi1s2k2_wfc_fp_cross_2_im 7.639084507722e-01 wfi1s2k2_wfc_fp_cross_3_re 1.032149013745e+00 -wfi1s2k2_wfc_fp_cross_3_im -0.1495145260339 -wfi1s2k2_wfc_fp_cross_4_re 1.570278141607 -wfi1s2k2_wfc_fp_cross_4_im -0.3480361495975 -wfi1s2k2_wfc_fp_cross_5_re -0.1222155364113 -wfi1s2k2_wfc_fp_cross_5_im 0.2472194773184 +wfi1s2k2_wfc_fp_cross_3_im -1.495145260339e-01 +wfi1s2k2_wfc_fp_cross_4_re 1.570278141607e+00 +wfi1s2k2_wfc_fp_cross_4_im -3.480361495975e-01 +wfi1s2k2_wfc_fp_cross_5_re -1.222155364113e-01 +wfi1s2k2_wfc_fp_cross_5_im 2.472194773184e-01 wfi1s2k2_wfc_fp_cross_6_re -6.319300999723e-03 wfi1s2k2_wfc_fp_cross_6_im -7.436111858846e-02 wfi1s2k2_wfc_fp_cross_7_re 1.316015295989e-01 -wfi1s2k2_wfc_fp_cross_7_im -0.3475633081414 +wfi1s2k2_wfc_fp_cross_7_im -3.475633081414e-01 wfi1s2k3_wfc_fp_components 1 wfi1s2k3_wfc_fp_nx 32 wfi1s2k3_wfc_fp_ny 32 @@ -162,26 +162,26 @@ wfi1s2k3_wfc_fp_voxel 3.051757812500e-02 wfi1s2k3_wfc_fp_rms 3.162276224997e-02 wfi1s2k3_wfc_fp_power_0 2.313507704333e+00 wfi1s2k3_wfc_fp_power_1 2.060180194920e-01 -wfi1s2k3_wfc_fp_power_2 0.8162921997643 +wfi1s2k3_wfc_fp_power_2 8.162921997643e-01 wfi1s2k3_wfc_fp_power_3 4.732846130929e-01 -wfi1s2k3_wfc_fp_power_4 3.067359154037 +wfi1s2k3_wfc_fp_power_4 3.067359154037e+00 wfi1s2k3_wfc_fp_power_5 1.477067518711e-02 -wfi1s2k3_wfc_fp_power_6 1.085854273836 +wfi1s2k3_wfc_fp_power_6 1.085854273836e+00 wfi1s2k3_wfc_fp_power_7 1.499756005976e+00 wfi1s2k3_wfc_fp_cross_0_re -5.812854450398e-01 -wfi1s2k3_wfc_fp_cross_0_im 0.3724669925293 +wfi1s2k3_wfc_fp_cross_0_im 3.724669925293e-01 wfi1s2k3_wfc_fp_cross_1_re 9.613355753701e-03 wfi1s2k3_wfc_fp_cross_1_im 4.099737328562e-01 -wfi1s2k3_wfc_fp_cross_2_re -0.1644495532352 +wfi1s2k3_wfc_fp_cross_2_re -1.644495532352e-01 wfi1s2k3_wfc_fp_cross_2_im 5.994121196052e-01 -wfi1s2k3_wfc_fp_cross_3_re 0.332420412805 -wfi1s2k3_wfc_fp_cross_3_im 1.158114980727 -wfi1s2k3_wfc_fp_cross_4_re 0.002416030275355 -wfi1s2k3_wfc_fp_cross_4_im 0.2128410607424 -wfi1s2k3_wfc_fp_cross_5_re -0.029283840923 -wfi1s2k3_wfc_fp_cross_5_im 0.1232125164215 -wfi1s2k3_wfc_fp_cross_6_re 0.4215209751939 -wfi1s2k3_wfc_fp_cross_6_im 1.204506743601 -wfi1s2k3_wfc_fp_cross_7_re 1.400764469694 -wfi1s2k3_wfc_fp_cross_7_im 1.227825706568 +wfi1s2k3_wfc_fp_cross_3_re 3.324204128050e-01 +wfi1s2k3_wfc_fp_cross_3_im 1.158114980727e+00 +wfi1s2k3_wfc_fp_cross_4_re 2.416030275355e-03 +wfi1s2k3_wfc_fp_cross_4_im 2.128410607424e-01 +wfi1s2k3_wfc_fp_cross_5_re -2.928384092300e-02 +wfi1s2k3_wfc_fp_cross_5_im 1.232125164215e-01 +wfi1s2k3_wfc_fp_cross_6_re 4.215209751939e-01 +wfi1s2k3_wfc_fp_cross_6_im 1.204506743601e+00 +wfi1s2k3_wfc_fp_cross_7_re 1.400764469694e+00 +wfi1s2k3_wfc_fp_cross_7_im 1.227825706568e+00 totaltimeref 0.39 diff --git a/tests/03_NAO_multik/get_wf0/result.ref b/tests/03_NAO_multik/get_wf0/result.ref index 72c40d4f3b2..fb0cd06ab23 100644 --- a/tests/03_NAO_multik/get_wf0/result.ref +++ b/tests/03_NAO_multik/get_wf0/result.ref @@ -10,30 +10,30 @@ wfi1s1k1_wfc_fp_ny 32 wfi1s1k1_wfc_fp_nz 32 wfi1s1k1_wfc_fp_voxel 3.051757812500e-02 wfi1s1k1_wfc_fp_rms 3.162277139505e-02 -wfi1s1k1_wfc_fp_power_0 0.6287831529809 -wfi1s1k1_wfc_fp_power_1 0.8656816872019 -wfi1s1k1_wfc_fp_power_2 1.21816408213 +wfi1s1k1_wfc_fp_power_0 6.287831529809e-01 +wfi1s1k1_wfc_fp_power_1 8.656816872019e-01 +wfi1s1k1_wfc_fp_power_2 1.218164082130e+00 wfi1s1k1_wfc_fp_power_3 3.748811143267e-01 -wfi1s1k1_wfc_fp_power_4 0.5964590751141 -wfi1s1k1_wfc_fp_power_5 0.8871007294664 -wfi1s1k1_wfc_fp_power_6 1.452480691106 +wfi1s1k1_wfc_fp_power_4 5.964590751141e-01 +wfi1s1k1_wfc_fp_power_5 8.871007294664e-01 +wfi1s1k1_wfc_fp_power_6 1.452480691106e+00 wfi1s1k1_wfc_fp_power_7 1.467788450344e+00 -wfi1s1k1_wfc_fp_cross_0_re -0.1206505699599 -wfi1s1k1_wfc_fp_cross_0_im -0.7278526641601 -wfi1s1k1_wfc_fp_cross_1_re -0.8715460984591 -wfi1s1k1_wfc_fp_cross_1_im 0.5430927509805 +wfi1s1k1_wfc_fp_cross_0_re -1.206505699599e-01 +wfi1s1k1_wfc_fp_cross_0_im -7.278526641601e-01 +wfi1s1k1_wfc_fp_cross_1_re -8.715460984591e-01 +wfi1s1k1_wfc_fp_cross_1_im 5.430927509805e-01 wfi1s1k1_wfc_fp_cross_2_re -6.427364336380e-01 -wfi1s1k1_wfc_fp_cross_2_im 0.2087020860971 +wfi1s1k1_wfc_fp_cross_2_im 2.087020860971e-01 wfi1s1k1_wfc_fp_cross_3_re -4.073116839971e-01 wfi1s1k1_wfc_fp_cross_3_im -2.402048522493e-01 -wfi1s1k1_wfc_fp_cross_4_re 0.4556410304867 -wfi1s1k1_wfc_fp_cross_4_im 0.5670189873079 +wfi1s1k1_wfc_fp_cross_4_re 4.556410304867e-01 +wfi1s1k1_wfc_fp_cross_4_im 5.670189873079e-01 wfi1s1k1_wfc_fp_cross_5_re 3.954643003397e-01 -wfi1s1k1_wfc_fp_cross_5_im 1.064004063425 +wfi1s1k1_wfc_fp_cross_5_im 1.064004063425e+00 wfi1s1k1_wfc_fp_cross_6_re 1.018375161039e+00 -wfi1s1k1_wfc_fp_cross_6_im 1.046349081556 +wfi1s1k1_wfc_fp_cross_6_im 1.046349081556e+00 wfi1s1k1_wfc_fp_cross_7_re -6.452809060783e-01 -wfi1s1k1_wfc_fp_cross_7_im 0.7117113707753 +wfi1s1k1_wfc_fp_cross_7_im 7.117113707753e-01 wfi1s1k2_wfc_fp_components 1 wfi1s1k2_wfc_fp_nx 32 wfi1s1k2_wfc_fp_ny 32 @@ -41,29 +41,29 @@ wfi1s1k2_wfc_fp_nz 32 wfi1s1k2_wfc_fp_voxel 3.051757812500e-02 wfi1s1k2_wfc_fp_rms 3.162276291230e-02 wfi1s1k2_wfc_fp_power_0 2.524533408161e+00 -wfi1s1k2_wfc_fp_power_1 1.892447798827 -wfi1s1k2_wfc_fp_power_2 2.62091705296 +wfi1s1k2_wfc_fp_power_1 1.892447798827e+00 +wfi1s1k2_wfc_fp_power_2 2.620917052960e+00 wfi1s1k2_wfc_fp_power_3 3.140883009676e-01 -wfi1s1k2_wfc_fp_power_4 3.462566451884 -wfi1s1k2_wfc_fp_power_5 0.7471468136072 +wfi1s1k2_wfc_fp_power_4 3.462566451884e+00 +wfi1s1k2_wfc_fp_power_5 7.471468136072e-01 wfi1s1k2_wfc_fp_power_6 1.018513415992e-01 -wfi1s1k2_wfc_fp_power_7 0.05470226846208 -wfi1s1k2_wfc_fp_cross_0_re -2.174847795592 -wfi1s1k2_wfc_fp_cross_0_im -0.2181390443785 -wfi1s1k2_wfc_fp_cross_1_re -1.119484684369 -wfi1s1k2_wfc_fp_cross_1_im 1.925279914518 +wfi1s1k2_wfc_fp_power_7 5.470226846208e-02 +wfi1s1k2_wfc_fp_cross_0_re -2.174847795592e+00 +wfi1s1k2_wfc_fp_cross_0_im -2.181390443785e-01 +wfi1s1k2_wfc_fp_cross_1_re -1.119484684369e+00 +wfi1s1k2_wfc_fp_cross_1_im 1.925279914518e+00 wfi1s1k2_wfc_fp_cross_2_re -4.896079029774e-01 wfi1s1k2_wfc_fp_cross_2_im 7.638609657652e-01 wfi1s1k2_wfc_fp_cross_3_re 1.032059302836e+00 -wfi1s1k2_wfc_fp_cross_3_im -0.1496836625171 -wfi1s1k2_wfc_fp_cross_4_re 1.570333143994 -wfi1s1k2_wfc_fp_cross_4_im -0.3479932589873 -wfi1s1k2_wfc_fp_cross_5_re -0.1221644321102 -wfi1s1k2_wfc_fp_cross_5_im 0.2473332864135 +wfi1s1k2_wfc_fp_cross_3_im -1.496836625171e-01 +wfi1s1k2_wfc_fp_cross_4_re 1.570333143994e+00 +wfi1s1k2_wfc_fp_cross_4_im -3.479932589873e-01 +wfi1s1k2_wfc_fp_cross_5_re -1.221644321102e-01 +wfi1s1k2_wfc_fp_cross_5_im 2.473332864135e-01 wfi1s1k2_wfc_fp_cross_6_re -6.246936138064e-03 wfi1s1k2_wfc_fp_cross_6_im -7.438068813608e-02 wfi1s1k2_wfc_fp_cross_7_re 1.313540374876e-01 -wfi1s1k2_wfc_fp_cross_7_im -0.3476260072781 +wfi1s1k2_wfc_fp_cross_7_im -3.476260072781e-01 wfi1s1k3_wfc_fp_components 1 wfi1s1k3_wfc_fp_nx 32 wfi1s1k3_wfc_fp_ny 32 @@ -72,58 +72,58 @@ wfi1s1k3_wfc_fp_voxel 3.051757812500e-02 wfi1s1k3_wfc_fp_rms 3.162276291230e-02 wfi1s1k3_wfc_fp_power_0 2.313278551656e+00 wfi1s1k3_wfc_fp_power_1 2.058937781462e-01 -wfi1s1k3_wfc_fp_power_2 0.8161219086944 +wfi1s1k3_wfc_fp_power_2 8.161219086944e-01 wfi1s1k3_wfc_fp_power_3 4.732922193181e-01 -wfi1s1k3_wfc_fp_power_4 3.067012608495 +wfi1s1k3_wfc_fp_power_4 3.067012608495e+00 wfi1s1k3_wfc_fp_power_5 1.478751293853e-02 -wfi1s1k3_wfc_fp_power_6 1.086017343709 +wfi1s1k3_wfc_fp_power_6 1.086017343709e+00 wfi1s1k3_wfc_fp_power_7 1.499926931853e+00 wfi1s1k3_wfc_fp_cross_0_re -5.810370310286e-01 -wfi1s1k3_wfc_fp_cross_0_im 0.3724054017021 +wfi1s1k3_wfc_fp_cross_0_im 3.724054017021e-01 wfi1s1k3_wfc_fp_cross_1_re 9.643733620214e-03 wfi1s1k3_wfc_fp_cross_1_im 4.098065367133e-01 -wfi1s1k3_wfc_fp_cross_2_re -0.1644681060589 +wfi1s1k3_wfc_fp_cross_2_re -1.644681060589e-01 wfi1s1k3_wfc_fp_cross_2_im 5.993449743001e-01 -wfi1s1k3_wfc_fp_cross_3_re 0.3322462097766 -wfi1s1k3_wfc_fp_cross_3_im 1.158104230737 -wfi1s1k3_wfc_fp_cross_4_re 0.002280929842294 -wfi1s1k3_wfc_fp_cross_4_im 0.2129518132479 -wfi1s1k3_wfc_fp_cross_5_re -0.02922142381073 -wfi1s1k3_wfc_fp_cross_5_im 0.1233112758705 -wfi1s1k3_wfc_fp_cross_6_re 0.4216451874029 -wfi1s1k3_wfc_fp_cross_6_im 1.204641837784 -wfi1s1k3_wfc_fp_cross_7_re 1.400670718449 -wfi1s1k3_wfc_fp_cross_7_im 1.227953716513 +wfi1s1k3_wfc_fp_cross_3_re 3.322462097766e-01 +wfi1s1k3_wfc_fp_cross_3_im 1.158104230737e+00 +wfi1s1k3_wfc_fp_cross_4_re 2.280929842294e-03 +wfi1s1k3_wfc_fp_cross_4_im 2.129518132479e-01 +wfi1s1k3_wfc_fp_cross_5_re -2.922142381073e-02 +wfi1s1k3_wfc_fp_cross_5_im 1.233112758705e-01 +wfi1s1k3_wfc_fp_cross_6_re 4.216451874029e-01 +wfi1s1k3_wfc_fp_cross_6_im 1.204641837784e+00 +wfi1s1k3_wfc_fp_cross_7_re 1.400670718449e+00 +wfi1s1k3_wfc_fp_cross_7_im 1.227953716513e+00 wfi1s2k1_wfc_fp_components 1 wfi1s2k1_wfc_fp_nx 32 wfi1s2k1_wfc_fp_ny 32 wfi1s2k1_wfc_fp_nz 32 wfi1s2k1_wfc_fp_voxel 3.051757812500e-02 wfi1s2k1_wfc_fp_rms 3.162277139505e-02 -wfi1s2k1_wfc_fp_power_0 0.6287831529809 -wfi1s2k1_wfc_fp_power_1 0.8656816872019 -wfi1s2k1_wfc_fp_power_2 1.21816408213 +wfi1s2k1_wfc_fp_power_0 6.287831529809e-01 +wfi1s2k1_wfc_fp_power_1 8.656816872019e-01 +wfi1s2k1_wfc_fp_power_2 1.218164082130e+00 wfi1s2k1_wfc_fp_power_3 3.748811143267e-01 -wfi1s2k1_wfc_fp_power_4 0.5964590751141 -wfi1s2k1_wfc_fp_power_5 0.8871007294664 -wfi1s2k1_wfc_fp_power_6 1.452480691106 +wfi1s2k1_wfc_fp_power_4 5.964590751141e-01 +wfi1s2k1_wfc_fp_power_5 8.871007294664e-01 +wfi1s2k1_wfc_fp_power_6 1.452480691106e+00 wfi1s2k1_wfc_fp_power_7 1.467788450344e+00 -wfi1s2k1_wfc_fp_cross_0_re -0.1206505699599 -wfi1s2k1_wfc_fp_cross_0_im -0.7278526641601 -wfi1s2k1_wfc_fp_cross_1_re -0.8715460984591 -wfi1s2k1_wfc_fp_cross_1_im 0.5430927509805 +wfi1s2k1_wfc_fp_cross_0_re -1.206505699599e-01 +wfi1s2k1_wfc_fp_cross_0_im -7.278526641601e-01 +wfi1s2k1_wfc_fp_cross_1_re -8.715460984591e-01 +wfi1s2k1_wfc_fp_cross_1_im 5.430927509805e-01 wfi1s2k1_wfc_fp_cross_2_re -6.427364336380e-01 -wfi1s2k1_wfc_fp_cross_2_im 0.2087020860971 +wfi1s2k1_wfc_fp_cross_2_im 2.087020860971e-01 wfi1s2k1_wfc_fp_cross_3_re -4.073116839971e-01 wfi1s2k1_wfc_fp_cross_3_im -2.402048522493e-01 -wfi1s2k1_wfc_fp_cross_4_re 0.4556410304867 -wfi1s2k1_wfc_fp_cross_4_im 0.5670189873079 +wfi1s2k1_wfc_fp_cross_4_re 4.556410304867e-01 +wfi1s2k1_wfc_fp_cross_4_im 5.670189873079e-01 wfi1s2k1_wfc_fp_cross_5_re 3.954643003397e-01 -wfi1s2k1_wfc_fp_cross_5_im 1.064004063425 +wfi1s2k1_wfc_fp_cross_5_im 1.064004063425e+00 wfi1s2k1_wfc_fp_cross_6_re 1.018375161039e+00 -wfi1s2k1_wfc_fp_cross_6_im 1.046349081556 +wfi1s2k1_wfc_fp_cross_6_im 1.046349081556e+00 wfi1s2k1_wfc_fp_cross_7_re -6.452809060783e-01 -wfi1s2k1_wfc_fp_cross_7_im 0.7117113707753 +wfi1s2k1_wfc_fp_cross_7_im 7.117113707753e-01 wfi1s2k2_wfc_fp_components 1 wfi1s2k2_wfc_fp_nx 32 wfi1s2k2_wfc_fp_ny 32 @@ -131,29 +131,29 @@ wfi1s2k2_wfc_fp_nz 32 wfi1s2k2_wfc_fp_voxel 3.051757812500e-02 wfi1s2k2_wfc_fp_rms 3.162276291230e-02 wfi1s2k2_wfc_fp_power_0 2.524533408161e+00 -wfi1s2k2_wfc_fp_power_1 1.892447798827 -wfi1s2k2_wfc_fp_power_2 2.62091705296 +wfi1s2k2_wfc_fp_power_1 1.892447798827e+00 +wfi1s2k2_wfc_fp_power_2 2.620917052960e+00 wfi1s2k2_wfc_fp_power_3 3.140883009676e-01 -wfi1s2k2_wfc_fp_power_4 3.462566451884 -wfi1s2k2_wfc_fp_power_5 0.7471468136072 +wfi1s2k2_wfc_fp_power_4 3.462566451884e+00 +wfi1s2k2_wfc_fp_power_5 7.471468136072e-01 wfi1s2k2_wfc_fp_power_6 1.018513415992e-01 -wfi1s2k2_wfc_fp_power_7 0.05470226846208 -wfi1s2k2_wfc_fp_cross_0_re -2.174847795592 -wfi1s2k2_wfc_fp_cross_0_im -0.2181390443785 -wfi1s2k2_wfc_fp_cross_1_re -1.119484684369 -wfi1s2k2_wfc_fp_cross_1_im 1.925279914518 +wfi1s2k2_wfc_fp_power_7 5.470226846208e-02 +wfi1s2k2_wfc_fp_cross_0_re -2.174847795592e+00 +wfi1s2k2_wfc_fp_cross_0_im -2.181390443785e-01 +wfi1s2k2_wfc_fp_cross_1_re -1.119484684369e+00 +wfi1s2k2_wfc_fp_cross_1_im 1.925279914518e+00 wfi1s2k2_wfc_fp_cross_2_re -4.896079029774e-01 wfi1s2k2_wfc_fp_cross_2_im 7.638609657652e-01 wfi1s2k2_wfc_fp_cross_3_re 1.032059302836e+00 -wfi1s2k2_wfc_fp_cross_3_im -0.1496836625171 -wfi1s2k2_wfc_fp_cross_4_re 1.570333143994 -wfi1s2k2_wfc_fp_cross_4_im -0.3479932589873 -wfi1s2k2_wfc_fp_cross_5_re -0.1221644321102 -wfi1s2k2_wfc_fp_cross_5_im 0.2473332864135 +wfi1s2k2_wfc_fp_cross_3_im -1.496836625171e-01 +wfi1s2k2_wfc_fp_cross_4_re 1.570333143994e+00 +wfi1s2k2_wfc_fp_cross_4_im -3.479932589873e-01 +wfi1s2k2_wfc_fp_cross_5_re -1.221644321102e-01 +wfi1s2k2_wfc_fp_cross_5_im 2.473332864135e-01 wfi1s2k2_wfc_fp_cross_6_re -6.246936138062e-03 wfi1s2k2_wfc_fp_cross_6_im -7.438068813607e-02 wfi1s2k2_wfc_fp_cross_7_re 1.313540374876e-01 -wfi1s2k2_wfc_fp_cross_7_im -0.3476260072781 +wfi1s2k2_wfc_fp_cross_7_im -3.476260072781e-01 wfi1s2k3_wfc_fp_components 1 wfi1s2k3_wfc_fp_nx 32 wfi1s2k3_wfc_fp_ny 32 @@ -162,26 +162,26 @@ wfi1s2k3_wfc_fp_voxel 3.051757812500e-02 wfi1s2k3_wfc_fp_rms 3.162276291230e-02 wfi1s2k3_wfc_fp_power_0 2.313278551656e+00 wfi1s2k3_wfc_fp_power_1 2.058937781462e-01 -wfi1s2k3_wfc_fp_power_2 0.8161219086944 +wfi1s2k3_wfc_fp_power_2 8.161219086944e-01 wfi1s2k3_wfc_fp_power_3 4.732922193181e-01 -wfi1s2k3_wfc_fp_power_4 3.067012608495 +wfi1s2k3_wfc_fp_power_4 3.067012608495e+00 wfi1s2k3_wfc_fp_power_5 1.478751293853e-02 -wfi1s2k3_wfc_fp_power_6 1.086017343709 +wfi1s2k3_wfc_fp_power_6 1.086017343709e+00 wfi1s2k3_wfc_fp_power_7 1.499926931853e+00 wfi1s2k3_wfc_fp_cross_0_re -5.810370310286e-01 -wfi1s2k3_wfc_fp_cross_0_im 0.3724054017021 +wfi1s2k3_wfc_fp_cross_0_im 3.724054017021e-01 wfi1s2k3_wfc_fp_cross_1_re 9.643733620216e-03 wfi1s2k3_wfc_fp_cross_1_im 4.098065367133e-01 -wfi1s2k3_wfc_fp_cross_2_re -0.1644681060589 +wfi1s2k3_wfc_fp_cross_2_re -1.644681060589e-01 wfi1s2k3_wfc_fp_cross_2_im 5.993449743001e-01 -wfi1s2k3_wfc_fp_cross_3_re 0.3322462097766 -wfi1s2k3_wfc_fp_cross_3_im 1.158104230737 -wfi1s2k3_wfc_fp_cross_4_re 0.002280929842302 -wfi1s2k3_wfc_fp_cross_4_im 0.2129518132479 -wfi1s2k3_wfc_fp_cross_5_re -0.02922142381074 -wfi1s2k3_wfc_fp_cross_5_im 0.1233112758705 -wfi1s2k3_wfc_fp_cross_6_re 0.421645187403 -wfi1s2k3_wfc_fp_cross_6_im 1.204641837784 -wfi1s2k3_wfc_fp_cross_7_re 1.400670718449 -wfi1s2k3_wfc_fp_cross_7_im 1.227953716513 +wfi1s2k3_wfc_fp_cross_3_re 3.322462097766e-01 +wfi1s2k3_wfc_fp_cross_3_im 1.158104230737e+00 +wfi1s2k3_wfc_fp_cross_4_re 2.280929842302e-03 +wfi1s2k3_wfc_fp_cross_4_im 2.129518132479e-01 +wfi1s2k3_wfc_fp_cross_5_re -2.922142381074e-02 +wfi1s2k3_wfc_fp_cross_5_im 1.233112758705e-01 +wfi1s2k3_wfc_fp_cross_6_re 4.216451874030e-01 +wfi1s2k3_wfc_fp_cross_6_im 1.204641837784e+00 +wfi1s2k3_wfc_fp_cross_7_re 1.400670718449e+00 +wfi1s2k3_wfc_fp_cross_7_im 1.227953716513e+00 totaltimeref 0.76 diff --git a/tests/03_NAO_multik/md_nvt/result.ref b/tests/03_NAO_multik/md_nvt/result.ref index 5457d688bd6..58b168e963a 100644 --- a/tests/03_NAO_multik/md_nvt/result.ref +++ b/tests/03_NAO_multik/md_nvt/result.ref @@ -1,5 +1,5 @@ -etotref -204.1292304425344 +etotref -204.12923044253 etotperatomref -102.0646152213 totalforceref 2.248078 -totalstressref 1441.59426 +totalstressref 1441.594260 totaltimeref 1.45 diff --git a/tests/03_NAO_multik/md_out_wf/result.ref b/tests/03_NAO_multik/md_out_wf/result.ref index 1063ea759bf..23672bca959 100644 --- a/tests/03_NAO_multik/md_out_wf/result.ref +++ b/tests/03_NAO_multik/md_out_wf/result.ref @@ -1,6 +1,6 @@ etotref -196.6232972515186 etotperatomref -98.3116486258 totalforceref 0.975500 -totalstressref 1500.93099 +totalstressref 1500.930990 Compare_wfc_lcao_pass 0 totaltimeref 1.94 diff --git a/tests/03_NAO_multik/md_out_wf/wfk1g3_nao_mod.txt.ref b/tests/03_NAO_multik/md_out_wf/wfk1g3_nao_mod.txt.ref index 1084aefc978..28c8b433ded 100644 --- a/tests/03_NAO_multik/md_out_wf/wfk1g3_nao_mod.txt.ref +++ b/tests/03_NAO_multik/md_out_wf/wfk1g3_nao_mod.txt.ref @@ -3,8 +3,8 @@ 8 (number of bands) 26 (number of orbitals) 1 (band) --3.29194929e-01 (Ry) -2.00000000e+00 (Occupations) +-3.2919492900000000000000000e-01 (Ry) +2.0000000000000000000000000e+00 (Occupations) 4.6031079300e-01 1.9704375700e-02 4.6140160700e-04 2.8296068600e-03 1.0976131300e-03 3.1840809100e-04 2.3959270700e-03 7.1565576200e-05 2.0326748700e-05 4.3817507900e-04 8.4571157200e-05 2.6660959400e-05 3.0047826100e-04 4.5762275900e-01 2.1371891800e-02 @@ -12,8 +12,8 @@ 1.1475954000e-03 1.8235033300e-06 1.7049067800e-04 5.1071261300e-04 2.9500177300e-06 1.9428680800e-04 2 (band) -5.78224513e-01 (Ry) -2.00000000e+00 (Occupations) +5.7822451300000000000000000e-01 (Ry) +2.0000000000000000000000000e+00 (Occupations) 3.4466845700e-03 1.3533760700e-03 3.4330336200e-01 4.5525026900e-01 1.8566512400e-01 6.9097633500e-02 9.2910408600e-02 3.7352800600e-02 8.0810945900e-05 5.0464297300e-02 1.2414994700e-01 9.8979051600e-05 9.3370599900e-02 3.6350057000e-03 1.7948213600e-03 @@ -21,8 +21,8 @@ 3.8242339500e-02 1.3869134200e-04 5.0458921200e-02 1.2418845500e-01 1.9117412500e-04 9.3251129200e-02 3 (band) -5.79911277e-01 (Ry) -2.00000000e+00 (Occupations) +5.7991127700000000000000000e-01 (Ry) +2.0000000000000000000000000e+00 (Occupations) 1.7045167800e-03 5.2141612400e-04 3.5024491600e-01 6.7562226300e-02 4.8132437300e-01 7.1407179900e-02 1.3952142400e-02 9.7862681800e-02 2.4200546700e-04 1.3144214200e-01 1.8503509400e-02 2.1800605100e-04 9.5708039400e-02 1.6829735100e-03 9.2477151900e-04 @@ -30,8 +30,8 @@ 9.8145508400e-02 1.9474206100e-04 1.3139829800e-01 1.8539921400e-02 1.7973260700e-04 9.5676890700e-02 4 (band) -5.85318107e-01 (Ry) -2.00000000e+00 (Occupations) +5.8531810700000000000000000e-01 (Ry) +2.0000000000000000000000000e+00 (Occupations) 9.7849386900e-04 1.6479727200e-03 3.4651183900e-01 3.8400176900e-01 3.0692839600e-01 6.9691871200e-02 7.8083284600e-02 6.1553314800e-02 3.4277635500e-05 8.4092352600e-02 1.0553312600e-01 1.2687341100e-04 9.4992426300e-02 1.6980954600e-03 4.6524990400e-04 @@ -39,8 +39,8 @@ 6.2867016400e-02 1.7524060000e-05 8.4019292500e-02 1.0552500400e-01 1.1320556600e-05 9.4928321300e-02 5 (band) -7.55380285e-01 (Ry) -0.00000000e+00 (Occupations) +7.5538028500000000000000000e-01 (Ry) +0.0000000000000000000000000e+00 (Occupations) 1.3368294000e-02 1.0941680200e-03 4.7886750000e-01 5.3889925200e-01 4.2376688700e-01 5.0542774300e-03 4.7066532500e-03 4.9359498500e-03 9.9238647300e-05 9.9084808100e-02 1.2569017800e-01 4.3989465200e-04 1.1186089000e-01 1.2938687200e-02 1.3521737200e-03 @@ -48,8 +48,8 @@ 2.7844133600e-03 1.4896600000e-04 9.8998478400e-02 1.2547185900e-01 5.7521621700e-04 1.1173817300e-01 6 (band) -7.58817080e-01 (Ry) -0.00000000e+00 (Occupations) +7.5881708000000000000000000e-01 (Ry) +0.0000000000000000000000000e+00 (Occupations) 2.2614235300e-03 3.2040016400e-04 4.5837741500e-01 1.3739969200e-01 6.8982798900e-01 2.8648826800e-03 4.4295520600e-04 5.0051532300e-03 2.2774438600e-03 1.6268557000e-01 3.2225532400e-02 2.2262705600e-03 1.0809144700e-01 2.9338957300e-03 9.3217852900e-05 @@ -57,8 +57,8 @@ 4.9069288200e-03 2.3689707200e-03 1.6246930700e-01 3.2185273900e-02 2.2954883900e-03 1.0785274300e-01 7 (band) -7.59713465e-01 (Ry) -0.00000000e+00 (Occupations) +7.5971346500000000000000000e-01 (Ry) +0.0000000000000000000000000e+00 (Occupations) 9.6197372500e-04 9.0621194500e-05 5.1198410900e-01 6.2833401500e-01 2.1571321600e-01 4.7122624000e-03 4.1148866800e-03 1.9877038300e-03 1.5455157100e-03 5.0989598500e-02 1.4839242800e-01 1.5692037800e-03 1.2124383500e-01 2.0554261600e-03 7.4459940400e-04 @@ -66,8 +66,8 @@ 1.5973381300e-04 1.5197926300e-03 5.1041533400e-02 1.4824061000e-01 1.5039482100e-03 1.2121900100e-01 8 (band) -8.73078011e-01 (Ry) -0.00000000e+00 (Occupations) +8.7307801100000000000000000e-01 (Ry) +0.0000000000000000000000000e+00 (Occupations) 1.5293112000e+00 7.8688327300e-02 5.3341150800e-03 1.1643488900e-02 3.1273902100e-03 1.8945021600e-04 7.6640670200e-03 3.4156178600e-03 6.4760153900e-06 6.3155667200e-04 1.0625536200e-03 1.1493243200e-05 1.8316641300e-04 1.5292212200e+00 7.8770077800e-02 diff --git a/tests/03_NAO_multik/nscf_out_band_pband/band.txt.ref b/tests/03_NAO_multik/nscf_out_band_pband/band.txt.ref index 0b64ba3448b..fc4fdbe2b94 100644 --- a/tests/03_NAO_multik/nscf_out_band_pband/band.txt.ref +++ b/tests/03_NAO_multik/nscf_out_band_pband/band.txt.ref @@ -1,6 +1,6 @@ - 1 0.00000000 -3.20074346 -0.55268339 5.34115055 5.34115055 8.29516137 10.29249206 - 2 0.17320508 -3.66389156 0.16302838 5.41224696 5.41224696 8.38313103 10.35082361 - 3 0.34641016 -4.42333375 1.67151250 5.62380684 5.62380684 8.64342671 10.39966329 - 4 0.51961524 -5.04480897 3.49944158 5.95924218 5.95924218 9.02968711 10.13225737 - 5 0.69282032 -5.43307090 5.39954283 6.34143846 6.34143846 9.35699629 9.58079774 - 6 0.86602540 -5.56433534 6.53981209 6.53981209 6.53981209 9.28022800 9.28022800 + 1 0.00000000 -3.20074346 -0.55268339 5.34115055 5.34115055 8.29516137 10.29249206 + 2 0.17320508 -3.66389156 0.16302838 5.41224696 5.41224696 8.38313103 10.35082361 + 3 0.34641016 -4.42333375 1.67151250 5.62380684 5.62380684 8.64342671 10.39966329 + 4 0.51961524 -5.04480897 3.49944158 5.95924218 5.95924218 9.02968711 10.13225737 + 5 0.69282032 -5.43307090 5.39954283 6.34143846 6.34143846 9.35699629 9.58079774 + 6 0.86602540 -5.56433534 6.53981209 6.53981209 6.53981209 9.28022800 9.28022800 diff --git a/tests/03_NAO_multik/nscf_out_mul/result.ref b/tests/03_NAO_multik/nscf_out_mul/result.ref index ecace0183b9..3c0df2549ae 100644 --- a/tests/03_NAO_multik/nscf_out_mul/result.ref +++ b/tests/03_NAO_multik/nscf_out_mul/result.ref @@ -1,4 +1,4 @@ -etotref -50.226277901872 +etotref -50.22627790187200 etotperatomref -25.1131389509 Compare_mulliken_pass 0 totaltimeref 0.76 diff --git a/tests/03_NAO_multik/relax_bfgs2/result.ref b/tests/03_NAO_multik/relax_bfgs2/result.ref index 4b369476459..afc953392bc 100644 --- a/tests/03_NAO_multik/relax_bfgs2/result.ref +++ b/tests/03_NAO_multik/relax_bfgs2/result.ref @@ -1,4 +1,4 @@ -etotref -211.239744570661 +etotref -211.2397445706610 etotperatomref -105.6198722183 totalforceref 11.074506 pointgroupref C_3v diff --git a/tests/03_NAO_multik/relax_cell/result.ref b/tests/03_NAO_multik/relax_cell/result.ref index 7771601424b..128e5c11a24 100644 --- a/tests/03_NAO_multik/relax_cell/result.ref +++ b/tests/03_NAO_multik/relax_cell/result.ref @@ -1,4 +1,4 @@ -etotref -211.4664323472825 +etotref -211.4664323472825000 etotperatomref -105.7332161736 totalforceref 0.000000 totalstressref 360.588600 diff --git a/tests/03_NAO_multik/relax_cell_vdw2/result.ref b/tests/03_NAO_multik/relax_cell_vdw2/result.ref index 4b47e19b7fc..2733b6fcb72 100644 --- a/tests/03_NAO_multik/relax_cell_vdw2/result.ref +++ b/tests/03_NAO_multik/relax_cell_vdw2/result.ref @@ -1,4 +1,4 @@ -etotref -4135.184565089566 +etotref -4135.1845650895660000 etotperatomref -2067.5922825448 totalforceref 1.033674 totalstressref 41.898558 diff --git a/tests/03_NAO_multik/relax_cell_vdw3/result.ref b/tests/03_NAO_multik/relax_cell_vdw3/result.ref index 7a78f812ff4..cb3919f30e6 100644 --- a/tests/03_NAO_multik/relax_cell_vdw3/result.ref +++ b/tests/03_NAO_multik/relax_cell_vdw3/result.ref @@ -1,4 +1,4 @@ -etotref -4135.357759018113 +etotref -4135.3577590181130000 etotperatomref -2067.6788795091 totalforceref 1.253422 totalstressref 51.018755 diff --git a/tests/03_NAO_multik/relax_cell_vdw3bj/result.ref b/tests/03_NAO_multik/relax_cell_vdw3bj/result.ref index 8750d638593..40a2e18a53b 100644 --- a/tests/03_NAO_multik/relax_cell_vdw3bj/result.ref +++ b/tests/03_NAO_multik/relax_cell_vdw3bj/result.ref @@ -1,4 +1,4 @@ -etotref -4136.309300095619 +etotref -4136.3093000956190000 etotperatomref -2068.1546500478 totalforceref 1.424518 totalstressref 16.947831 diff --git a/tests/03_NAO_multik/relax_cell_vdw4_d4/result.ref b/tests/03_NAO_multik/relax_cell_vdw4_d4/result.ref index b7435be5b67..95bd950e9d9 100644 --- a/tests/03_NAO_multik/relax_cell_vdw4_d4/result.ref +++ b/tests/03_NAO_multik/relax_cell_vdw4_d4/result.ref @@ -1,4 +1,4 @@ -etotref -4136.37784949345 +etotref -4136.3778494934500000 etotperatomref -2068.1889247467 totalforceref 1.457000 totalstressref 16.893404 diff --git a/tests/03_NAO_multik/relax_cell_vdw4_d4s/result.ref b/tests/03_NAO_multik/relax_cell_vdw4_d4s/result.ref index b1261fecf29..62e8fd73bc7 100644 --- a/tests/03_NAO_multik/relax_cell_vdw4_d4s/result.ref +++ b/tests/03_NAO_multik/relax_cell_vdw4_d4s/result.ref @@ -1,4 +1,4 @@ -etotref -4136.369115272601 +etotref -4136.3691152726010000 etotperatomref -2068.1845576363 totalforceref 1.428828 totalstressref 16.949526 diff --git a/tests/03_NAO_multik/relax_old_cg/result.ref b/tests/03_NAO_multik/relax_old_cg/result.ref index b6a5e4d954c..ee2262c433a 100644 --- a/tests/03_NAO_multik/relax_old_cg/result.ref +++ b/tests/03_NAO_multik/relax_old_cg/result.ref @@ -1,4 +1,4 @@ -etotref -211.0812632204558 +etotref -211.0812632204558000 etotperatomref -105.5406316102 totalforceref 5.440956 totalstressref 833.212797 diff --git a/tests/03_NAO_multik/scf_0atoms/result.ref b/tests/03_NAO_multik/scf_0atoms/result.ref index fc222efa658..f3640f357f2 100644 --- a/tests/03_NAO_multik/scf_0atoms/result.ref +++ b/tests/03_NAO_multik/scf_0atoms/result.ref @@ -1,4 +1,4 @@ -etotref -211.4490876846097 +etotref -211.4490876846097000 etotperatomref -105.7245438423 totalforceref 0.000000 totalstressref 366.791415 diff --git a/tests/03_NAO_multik/scf_angle_spin4/result.ref b/tests/03_NAO_multik/scf_angle_spin4/result.ref index af906a04384..ed188b3fc21 100644 --- a/tests/03_NAO_multik/scf_angle_spin4/result.ref +++ b/tests/03_NAO_multik/scf_angle_spin4/result.ref @@ -1,5 +1,5 @@ -etotref -6267.465167442047 -etotperatomref -3133.732583721 +etotref -6267.4651674420470000 +etotperatomref -3133.7325837210 totalforceref 0.000000 totalstressref 3912.961117 totaltimeref 15.08 diff --git a/tests/03_NAO_multik/scf_bspline/result.ref b/tests/03_NAO_multik/scf_bspline/result.ref index aeed7d1adda..1d18434a3bb 100644 --- a/tests/03_NAO_multik/scf_bspline/result.ref +++ b/tests/03_NAO_multik/scf_bspline/result.ref @@ -1,4 +1,4 @@ -etotref -4883.88470472551 +etotref -4883.8847047255100000 etotperatomref -2441.9423523628 totalforceref 771.961380 totalstressref 60277.376778 diff --git a/tests/03_NAO_multik/scf_deltaspin2/result.ref b/tests/03_NAO_multik/scf_deltaspin2/result.ref index 44b1e622be1..a666b04a990 100644 --- a/tests/03_NAO_multik/scf_deltaspin2/result.ref +++ b/tests/03_NAO_multik/scf_deltaspin2/result.ref @@ -1,5 +1,5 @@ -etotref -6789.401056274534 +etotref -6789.4010562745340000 etotperatomref -3394.7005281373 -totalforceref 67.88751000000001 +totalforceref 67.887510 totalstressref 6225.544739 totaltimeref 2.43 diff --git a/tests/03_NAO_multik/scf_eadd/result.ref b/tests/03_NAO_multik/scf_eadd/result.ref index dc9753cc5cf..0542dd5c6d8 100644 --- a/tests/03_NAO_multik/scf_eadd/result.ref +++ b/tests/03_NAO_multik/scf_eadd/result.ref @@ -1,4 +1,4 @@ -etotref -193.6447460162247 +etotref -193.6447460162247000 etotperatomref -96.8223730081 totalforceref 15.021874 totalstressref 5471.376364 diff --git a/tests/03_NAO_multik/scf_eadd_spin2/result.ref b/tests/03_NAO_multik/scf_eadd_spin2/result.ref index 8c56f3ebbc6..029a02e885c 100644 --- a/tests/03_NAO_multik/scf_eadd_spin2/result.ref +++ b/tests/03_NAO_multik/scf_eadd_spin2/result.ref @@ -1,5 +1,5 @@ -etotref -193.9556415144183 -etotperatomref -96.97782075720001 +etotref -193.9556415144183000 +etotperatomref -96.9778207572 totalforceref 12.084128 totalstressref 3832.748315 pointgroupref C_1h diff --git a/tests/03_NAO_multik/scf_eminus/result.ref b/tests/03_NAO_multik/scf_eminus/result.ref index 60493f560cb..c7bebb00412 100644 --- a/tests/03_NAO_multik/scf_eminus/result.ref +++ b/tests/03_NAO_multik/scf_eminus/result.ref @@ -1,4 +1,4 @@ -etotref -1889.175256762182 +etotref -1889.1752567621820000 etotperatomref -1889.1752567622 totalforceref 0.000000 totalstressref 821.076651 diff --git a/tests/03_NAO_multik/scf_eminus_spin2/result.ref b/tests/03_NAO_multik/scf_eminus_spin2/result.ref index 15be845ab01..df47b1a3ba8 100644 --- a/tests/03_NAO_multik/scf_eminus_spin2/result.ref +++ b/tests/03_NAO_multik/scf_eminus_spin2/result.ref @@ -1,4 +1,4 @@ -etotref -1889.074659920655 +etotref -1889.0746599206550000 etotperatomref -1889.0746599207 totalforceref 0.000000 totalstressref 798.190731 diff --git a/tests/03_NAO_multik/scf_gga_grad2_spin4/result.ref b/tests/03_NAO_multik/scf_gga_grad2_spin4/result.ref index f4fb5e968ed..d7fc08c4f23 100644 --- a/tests/03_NAO_multik/scf_gga_grad2_spin4/result.ref +++ b/tests/03_NAO_multik/scf_gga_grad2_spin4/result.ref @@ -1,4 +1,4 @@ -etotref -6267.500675032614 +etotref -6267.5006750326140000 etotperatomref -3133.7503375163 totalforceref 0.000000 totalstressref 3941.148224 diff --git a/tests/03_NAO_multik/scf_in_dmr_GaAs/result.ref b/tests/03_NAO_multik/scf_in_dmr_GaAs/result.ref index 686e29e0179..d08f512c660 100644 --- a/tests/03_NAO_multik/scf_in_dmr_GaAs/result.ref +++ b/tests/03_NAO_multik/scf_in_dmr_GaAs/result.ref @@ -1,5 +1,5 @@ -etotref -5069.16634229275 +etotref -5069.1663422927500000 etotperatomref -2534.5831711464 -totalforceref 89.29515000000001 -totalstressref 2011.57209 +totalforceref 89.295150 +totalstressref 2011.572090 totaltimeref 0.33 diff --git a/tests/03_NAO_multik/scf_in_dmr_Si/result.ref b/tests/03_NAO_multik/scf_in_dmr_Si/result.ref index 3222af8af6d..a99385e544b 100644 --- a/tests/03_NAO_multik/scf_in_dmr_Si/result.ref +++ b/tests/03_NAO_multik/scf_in_dmr_Si/result.ref @@ -1,4 +1,4 @@ -etotref -168.5895318090229 +etotref -168.5895318090229000 etotperatomref -84.2947658303 totalforceref 2.580908 totalstressref 193.794096 diff --git a/tests/03_NAO_multik/scf_out_chg_pot1/result.ref b/tests/03_NAO_multik/scf_out_chg_pot1/result.ref index 46401c4284c..774085db0f5 100644 --- a/tests/03_NAO_multik/scf_out_chg_pot1/result.ref +++ b/tests/03_NAO_multik/scf_out_chg_pot1/result.ref @@ -1,4 +1,4 @@ -etotref -5064.471785730573 +etotref -5064.4717857305730000 etotperatomref -2532.2358928653 totalforceref 812.950116 totalstressref 54550.681446 diff --git a/tests/03_NAO_multik/scf_out_chg_tau/result.ref b/tests/03_NAO_multik/scf_out_chg_tau/result.ref index 1860f9e2d8a..8e29fe90f89 100644 --- a/tests/03_NAO_multik/scf_out_chg_tau/result.ref +++ b/tests/03_NAO_multik/scf_out_chg_tau/result.ref @@ -1,5 +1,5 @@ -etotref -196.4521135916975 -etotperatomref -98.22605679580001 +etotref -196.4521135916975000 +etotperatomref -98.2260567958 totalforceref 0.000000 totalstressref 1426.535286 chg.cube_pass 0 diff --git a/tests/03_NAO_multik/scf_out_dmr_dmk/result.ref b/tests/03_NAO_multik/scf_out_dmr_dmk/result.ref index 7d9a6f18a9e..22cbf9875f9 100644 --- a/tests/03_NAO_multik/scf_out_dmr_dmk/result.ref +++ b/tests/03_NAO_multik/scf_out_dmr_dmk/result.ref @@ -1,4 +1,4 @@ -etotref -3461.878135851741 +etotref -3461.87813585174 etotperatomref -3461.8781358517 pointgroupref D_2h spacegroupref D_2h diff --git a/tests/03_NAO_multik/scf_out_dos_spin2/result.ref b/tests/03_NAO_multik/scf_out_dos_spin2/result.ref index 8e9135b7426..28a37ff34ae 100644 --- a/tests/03_NAO_multik/scf_out_dos_spin2/result.ref +++ b/tests/03_NAO_multik/scf_out_dos_spin2/result.ref @@ -1,4 +1,4 @@ -etotref -6270.250217153571 +etotref -6270.25021715357 etotperatomref -3135.1251085768 totaldosref 20 pointgroupref O_h diff --git a/tests/03_NAO_multik/scf_out_dos_spin4/result.ref b/tests/03_NAO_multik/scf_out_dos_spin4/result.ref index 77c5dc1ecec..32782a21520 100644 --- a/tests/03_NAO_multik/scf_out_dos_spin4/result.ref +++ b/tests/03_NAO_multik/scf_out_dos_spin4/result.ref @@ -1,4 +1,4 @@ -etotref -1964.066363983582 +etotref -1964.0663639835820000 etotperatomref -982.0331819918 totalforceref 0.162676 totalstressref 1877.059085 diff --git a/tests/03_NAO_multik/scf_out_elf/result.ref b/tests/03_NAO_multik/scf_out_elf/result.ref index 3f425019ae8..7741abbce19 100644 --- a/tests/03_NAO_multik/scf_out_elf/result.ref +++ b/tests/03_NAO_multik/scf_out_elf/result.ref @@ -1,5 +1,5 @@ etotref -146.1249932289959 -etotperatomref -146.124993229 +etotperatomref -146.1249932290 ComparePot1_pass 0 pointgroupref O_h spacegroupref O_h diff --git a/tests/03_NAO_multik/scf_out_hsr/hrs1_nao.csr.ref b/tests/03_NAO_multik/scf_out_hsr/hrs1_nao.csr.ref index 48c15921a75..eb27cd21dae 100644 --- a/tests/03_NAO_multik/scf_out_hsr/hrs1_nao.csr.ref +++ b/tests/03_NAO_multik/scf_out_hsr/hrs1_nao.csr.ref @@ -226,3 +226,4 @@ 0 1 2 3 4 5 6 7 0 1 2 3 4 5 6 7 # CSR row pointers 0 4 8 12 16 24 32 40 48 + diff --git a/tests/03_NAO_multik/scf_out_hsr_binary_spin2/result.ref b/tests/03_NAO_multik/scf_out_hsr_binary_spin2/result.ref index 529d57f82cf..125437eb2f0 100644 --- a/tests/03_NAO_multik/scf_out_hsr_binary_spin2/result.ref +++ b/tests/03_NAO_multik/scf_out_hsr_binary_spin2/result.ref @@ -1,5 +1,5 @@ -etotref -173.971015717709 -etotperatomref -86.98550785889999 +etotref -173.9710157177090 +etotperatomref -86.9855078589 CompareHR_pass 0 CompareHR2_pass 0 CompareSR_pass 0 diff --git a/tests/03_NAO_multik/scf_out_hsr_spin2/result.ref b/tests/03_NAO_multik/scf_out_hsr_spin2/result.ref index 30685d058b1..125437eb2f0 100644 --- a/tests/03_NAO_multik/scf_out_hsr_spin2/result.ref +++ b/tests/03_NAO_multik/scf_out_hsr_spin2/result.ref @@ -1,4 +1,4 @@ -etotref -173.971015717709 +etotref -173.9710157177090 etotperatomref -86.9855078589 CompareHR_pass 0 CompareHR2_pass 0 diff --git a/tests/03_NAO_multik/scf_out_hsr_spin4/hrs1_nao.csr.ref b/tests/03_NAO_multik/scf_out_hsr_spin4/hrs1_nao.csr.ref index 65ae3e38f8e..fe6bd68073f 100644 --- a/tests/03_NAO_multik/scf_out_hsr_spin4/hrs1_nao.csr.ref +++ b/tests/03_NAO_multik/scf_out_hsr_spin4/hrs1_nao.csr.ref @@ -228,3 +228,4 @@ # CSR row pointers 0 6 12 18 24 27 30 36 42 45 48 51 54 60 66 69 72 78 84 87 90 91 92 98 104 107 110 + diff --git a/tests/03_NAO_multik/scf_out_mul_nupdw/result.ref b/tests/03_NAO_multik/scf_out_mul_nupdw/result.ref index 9bb3a03487b..dbf52975b5b 100644 --- a/tests/03_NAO_multik/scf_out_mul_nupdw/result.ref +++ b/tests/03_NAO_multik/scf_out_mul_nupdw/result.ref @@ -1,5 +1,5 @@ etotref -193.9556415144184 -etotperatomref -96.97782075720001 +etotperatomref -96.9778207572 Compare_mulliken_pass 0 pointgroupref C_1h spacegroupref C_2h diff --git a/tests/03_NAO_multik/scf_out_mul_spin2/result.ref b/tests/03_NAO_multik/scf_out_mul_spin2/result.ref index 99dcba50c09..cd0c1bcc3d2 100644 --- a/tests/03_NAO_multik/scf_out_mul_spin2/result.ref +++ b/tests/03_NAO_multik/scf_out_mul_spin2/result.ref @@ -1,4 +1,4 @@ -etotref -6335.883485163248 +etotref -6335.8834851632480000 etotperatomref -3167.9417425816 totalforceref 0.000000 totalstressref 14363.010537 diff --git a/tests/03_NAO_multik/scf_out_qo/result.ref b/tests/03_NAO_multik/scf_out_qo/result.ref index d582dc4a55f..fd2ecd95656 100644 --- a/tests/03_NAO_multik/scf_out_qo/result.ref +++ b/tests/03_NAO_multik/scf_out_qo/result.ref @@ -1,3 +1,3 @@ -etotref -4230.548227564899 +etotref -4230.54822756490 etotperatomref -2115.2741137824 totaltimeref 1.25 diff --git a/tests/03_NAO_multik/scf_out_wf/wfk2_nao_mod.txt.ref b/tests/03_NAO_multik/scf_out_wf/wfk2_nao_mod.txt.ref index 33b70336b16..4031e084dca 100644 --- a/tests/03_NAO_multik/scf_out_wf/wfk2_nao_mod.txt.ref +++ b/tests/03_NAO_multik/scf_out_wf/wfk2_nao_mod.txt.ref @@ -1,24 +1,24 @@ 2 (index of k points) -0.5 0 0 +0.5000000000000000000000000 0 0 4 (number of bands) 10 (number of orbitals) 1 (band) --7.47547358e-01 (Ry) -2.50000000e-01 (Occupations) +-7.4754735800000000000000000e-01 (Ry) +2.5000000000000000000000000e-01 (Occupations) 5.3748902500e-01 3.7057993900e-02 1.5218032100e-02 5.1813316727e-17 4.0558459600e-19 5.3748902500e-01 3.7057993900e-02 1.5218032100e-02 4.2926066233e-17 1.3463300000e-17 2 (band) -4.43872627e-01 (Ry) -0.00000000e+00 (Occupations) +4.4387262700000000000000000e-01 (Ry) +0.0000000000000000000000000e+00 (Occupations) 1.7445745800e+00 4.8517722100e-01 8.2820303000e-03 1.4018299069e-16 2.6171659200e-17 1.7445745800e+00 4.8517722100e-01 8.2820303000e-03 5.3874761939e-17 4.9276975800e-17 3 (band) -7.94212242e-01 (Ry) -0.00000000e+00 (Occupations) +7.9421224200000000000000000e-01 (Ry) +0.0000000000000000000000000e+00 (Occupations) 3.4142215700e-02 5.6169384900e-01 2.8666543500e-02 4.4869527883e-16 5.2431178500e-17 3.4142215700e-02 5.6169384900e-01 2.8666543500e-02 5.4452331133e-16 2.5976058300e-16 4 (band) -2.03201252e+00 (Ry) -0.00000000e+00 (Occupations) +2.0320125200000000000000000e+00 (Ry) +0.0000000000000000000000000e+00 (Occupations) 1.2982560700e+00 9.4106970700e-01 6.1143581900e-01 2.6501593752e-16 1.2652549400e-16 1.2982560700e+00 9.4106970700e-01 6.1143581900e-01 9.0299603634e-16 2.2801054100e-17 diff --git a/tests/03_NAO_multik/scf_pp_gth/result.ref b/tests/03_NAO_multik/scf_pp_gth/result.ref index 49eeb3963c8..0377d1e22e5 100644 --- a/tests/03_NAO_multik/scf_pp_gth/result.ref +++ b/tests/03_NAO_multik/scf_pp_gth/result.ref @@ -1,4 +1,4 @@ -etotref -211.6088923418504 +etotref -211.6088923418504000 etotperatomref -105.8044461709 totalforceref 0.143706 totalstressref 369.626052 diff --git a/tests/03_NAO_multik/scf_pp_sg15/result.ref b/tests/03_NAO_multik/scf_pp_sg15/result.ref index 516440ceffe..3771b0906a9 100644 --- a/tests/03_NAO_multik/scf_pp_sg15/result.ref +++ b/tests/03_NAO_multik/scf_pp_sg15/result.ref @@ -1,5 +1,5 @@ etotref -196.6219115052224 -etotperatomref -98.31095575259999 +etotperatomref -98.3109557526 pointgroupref T_d spacegroupref O_h nksibzref 1 diff --git a/tests/03_NAO_multik/scf_pp_upf201/result.ref b/tests/03_NAO_multik/scf_pp_upf201/result.ref index c827bb533c8..c3756d0ea19 100644 --- a/tests/03_NAO_multik/scf_pp_upf201/result.ref +++ b/tests/03_NAO_multik/scf_pp_upf201/result.ref @@ -1,5 +1,5 @@ etotref -260.6918605159674 -etotperatomref -130.345930258 +etotperatomref -130.3459302580 pointgroupref T_d spacegroupref O_h nksibzref 3 diff --git a/tests/03_NAO_multik/scf_smallg_spin1/result.ref b/tests/03_NAO_multik/scf_smallg_spin1/result.ref index 268b79d9cae..592c3f0dca5 100644 --- a/tests/03_NAO_multik/scf_smallg_spin1/result.ref +++ b/tests/03_NAO_multik/scf_smallg_spin1/result.ref @@ -1,6 +1,6 @@ -etotref -414.6365269988578 +etotref -414.6365269988578000 etotperatomref -138.2121756663 -totalforceref 808.35412 +totalforceref 808.354120 totalstressref 2122.089608 pointgroupref C_2v spacegroupref C_2v diff --git a/tests/03_NAO_multik/scf_smallg_spin2/result.ref b/tests/03_NAO_multik/scf_smallg_spin2/result.ref index c06620175fd..7f5577fd342 100644 --- a/tests/03_NAO_multik/scf_smallg_spin2/result.ref +++ b/tests/03_NAO_multik/scf_smallg_spin2/result.ref @@ -1,4 +1,4 @@ -etotref -414.5700298263274 +etotref -414.5700298263274000 etotperatomref -138.1900099421 totalforceref 808.468747 totalstressref 2130.295960 diff --git a/tests/03_NAO_multik/scf_symm_prec/result.ref b/tests/03_NAO_multik/scf_symm_prec/result.ref index 2db138bbb9e..0ee127af1cd 100644 --- a/tests/03_NAO_multik/scf_symm_prec/result.ref +++ b/tests/03_NAO_multik/scf_symm_prec/result.ref @@ -1,7 +1,7 @@ -etotref -23542.32898352843 +etotref -23542.3289835284300000 etotperatomref -1569.4885989019 totalforceref 685.072445 -totalstressref 829.6907660000001 +totalstressref 829.690766 pointgroupref C_1h spacegroupref D_3h nksibzref 4 diff --git a/tests/03_NAO_multik/scf_u_ramp/result.ref b/tests/03_NAO_multik/scf_u_ramp/result.ref index a8537d8c651..06a4f6aecd6 100644 --- a/tests/03_NAO_multik/scf_u_ramp/result.ref +++ b/tests/03_NAO_multik/scf_u_ramp/result.ref @@ -1,5 +1,5 @@ -etotref -3376.272419583987 -etotperatomref -1688.136209792 +etotref -3376.2724195839870000 +etotperatomref -1688.1362097920 totalforceref 36.033672 -totalstressref 12210.97882 +totalstressref 12210.978820 totaltimeref 2.21 diff --git a/tests/03_NAO_multik/scf_u_spin1/result.ref b/tests/03_NAO_multik/scf_u_spin1/result.ref index 2be3d73eb59..99404afef13 100644 --- a/tests/03_NAO_multik/scf_u_spin1/result.ref +++ b/tests/03_NAO_multik/scf_u_spin1/result.ref @@ -1,5 +1,5 @@ -etotref -5909.54204585347 +etotref -5909.5420458534700000 etotperatomref -1969.8473486178 -totalforceref 955.11906 +totalforceref 955.119060 totalstressref 46844.241582 totaltimeref 1.25 diff --git a/tests/03_NAO_multik/scf_u_spin2/result.ref b/tests/03_NAO_multik/scf_u_spin2/result.ref index c89c33333b6..63e4d10fa47 100644 --- a/tests/03_NAO_multik/scf_u_spin2/result.ref +++ b/tests/03_NAO_multik/scf_u_spin2/result.ref @@ -1,4 +1,4 @@ -etotref -7661.703193967509 +etotref -7661.7031939675090000 etotperatomref -1915.4257984919 totalforceref 24.664192 totalstressref 7359.670334 diff --git a/tests/03_NAO_multik/scf_u_spin4/result.ref b/tests/03_NAO_multik/scf_u_spin4/result.ref index 059d47568fa..1f00755d875 100644 --- a/tests/03_NAO_multik/scf_u_spin4/result.ref +++ b/tests/03_NAO_multik/scf_u_spin4/result.ref @@ -1,4 +1,4 @@ -etotref -6789.281732448594 +etotref -6789.2817324485940000 etotperatomref -3394.6408662243 totalforceref 11.331848 totalstressref 4697.840104 diff --git a/tests/03_NAO_multik/scf_vdw3abc/result.ref b/tests/03_NAO_multik/scf_vdw3abc/result.ref index b1829b1ab37..b915f895c16 100644 --- a/tests/03_NAO_multik/scf_vdw3abc/result.ref +++ b/tests/03_NAO_multik/scf_vdw3abc/result.ref @@ -1,5 +1,5 @@ -etotref -447.1929972210643 -etotperatomref -149.064332407 -totalforceref 11.85933 +etotref -447.1929972210643000 +etotperatomref -149.0643324070 +totalforceref 11.859330 totalstressref 40.060404 totaltimeref 1.49 diff --git a/tests/05_rtTDDFT/13_NO_Taylor_TDDFT/result.ref b/tests/05_rtTDDFT/13_NO_Taylor_TDDFT/result.ref index bc04dd25208..7cefd9f06ad 100644 --- a/tests/05_rtTDDFT/13_NO_Taylor_TDDFT/result.ref +++ b/tests/05_rtTDDFT/13_NO_Taylor_TDDFT/result.ref @@ -1,5 +1,5 @@ -etotref 18.6691468567861 -etotperatomref 9.334573428400001 +etotref 18.6691468568 +etotperatomref 9.3345734284 totalforceref 82.531062 totalstressref 170.582088 totaltimeref 1.54 diff --git a/tests/05_rtTDDFT/19_NO_SUPERSINE_TDDFT/result.ref b/tests/05_rtTDDFT/19_NO_SUPERSINE_TDDFT/result.ref index 14cccdec76d..c3ff87549b0 100644 --- a/tests/05_rtTDDFT/19_NO_SUPERSINE_TDDFT/result.ref +++ b/tests/05_rtTDDFT/19_NO_SUPERSINE_TDDFT/result.ref @@ -1,5 +1,5 @@ etotref -194.2795908316386 -etotperatomref -97.13979541579999 +etotperatomref -97.1397954158 Compareefield_1_txt_pass 0 Compareefield_2_txt_pass 0 CompareVectorPot_pass 0 diff --git a/tests/05_rtTDDFT/20_NO_MIXED_EFIELD_TDDFT/result.ref b/tests/05_rtTDDFT/20_NO_MIXED_EFIELD_TDDFT/result.ref index 3109c497eff..4f773fc1d37 100644 --- a/tests/05_rtTDDFT/20_NO_MIXED_EFIELD_TDDFT/result.ref +++ b/tests/05_rtTDDFT/20_NO_MIXED_EFIELD_TDDFT/result.ref @@ -1,5 +1,5 @@ etotref -194.7659368091757 -etotperatomref -97.38296840460001 +etotperatomref -97.3829684046 Compareefield_1_txt_pass 0 Compareefield_2_txt_pass 0 Compareefield_3_txt_pass 0 diff --git a/tests/08_RI/relax_cell_hse_multik/result.ref b/tests/08_RI/relax_cell_hse_multik/result.ref index 3360a0dae56..3ccf889b91b 100644 --- a/tests/08_RI/relax_cell_hse_multik/result.ref +++ b/tests/08_RI/relax_cell_hse_multik/result.ref @@ -1,3 +1,3 @@ -etotref -463.4104825411588 +etotref -463.4104825411588000 etotperatomref -154.4701608471 totaltimeref 5.46 diff --git a/tests/08_RI/rpa_scf_gamma/result.ref b/tests/08_RI/rpa_scf_gamma/result.ref index f0fe3fddb30..ebcc24aafd1 100644 --- a/tests/08_RI/rpa_scf_gamma/result.ref +++ b/tests/08_RI/rpa_scf_gamma/result.ref @@ -1,6 +1,6 @@ -etotref -422.020018055603 +etotref -422.0200180556030 etotperatomref -140.6733393519 -Etot_without_rpa -15.23816395958059 +Etot_without_rpa -15.238163959580590 CompareRPA_Cs_data_1_txt_pass 0 CompareRPA_Cs_data_2_txt_pass 0 CompareRPA_Cs_data_3_txt_pass 0 diff --git a/tests/08_RI/scf_campbeh_gamma/result.ref b/tests/08_RI/scf_campbeh_gamma/result.ref index 1aeff124895..14a5469760d 100644 --- a/tests/08_RI/scf_campbeh_gamma/result.ref +++ b/tests/08_RI/scf_campbeh_gamma/result.ref @@ -1,3 +1,3 @@ -etotref -184.2690990020256 -etotperatomref -92.134549501 +etotref -184.269099002026 +etotperatomref -92.1345495010 totaltimeref 2.81 diff --git a/tests/08_RI/scf_hf_multik/result.ref b/tests/08_RI/scf_hf_multik/result.ref index 698788e91c8..4b86ef5ccfa 100644 --- a/tests/08_RI/scf_hf_multik/result.ref +++ b/tests/08_RI/scf_hf_multik/result.ref @@ -1,3 +1,3 @@ -etotref -175.9018418737031 +etotref -175.901841873703 etotperatomref -87.9509209369 totaltimeref 2.81 diff --git a/tests/08_RI/scf_hse_complex_multik/result.ref b/tests/08_RI/scf_hse_complex_multik/result.ref index 2491b946baf..49fac399d0a 100644 --- a/tests/08_RI/scf_hse_complex_multik/result.ref +++ b/tests/08_RI/scf_hse_complex_multik/result.ref @@ -1,3 +1,3 @@ -etotref -193.3954526003176 +etotref -193.395452600318 etotperatomref -96.6977263002 totaltimeref 2.28 diff --git a/tests/08_RI/scf_hse_gamma/result.ref b/tests/08_RI/scf_hse_gamma/result.ref index 92f69814a6d..3906ad67537 100644 --- a/tests/08_RI/scf_hse_gamma/result.ref +++ b/tests/08_RI/scf_hse_gamma/result.ref @@ -1,4 +1,4 @@ -etotref -428.9943139416827 +etotref -428.9943139416827000 etotperatomref -142.9981046472 totalforceref 30.972158 totalstressref 256.784504 diff --git a/tests/08_RI/scf_hse_soc_symm_multik/result.ref b/tests/08_RI/scf_hse_soc_symm_multik/result.ref index ad0ee5d584b..77a6eb70639 100644 --- a/tests/08_RI/scf_hse_soc_symm_multik/result.ref +++ b/tests/08_RI/scf_hse_soc_symm_multik/result.ref @@ -1,4 +1,4 @@ -etotref -2926.913729733389 +etotref -2926.9137297333890000 etotperatomref -2926.9137297334 totalforceref 0.000000 totalstressref 3851.639149 diff --git a/tests/08_RI/scf_hse_spin2_gamma/result.ref b/tests/08_RI/scf_hse_spin2_gamma/result.ref index 3d506893234..fe7c3904e05 100644 --- a/tests/08_RI/scf_hse_spin2_gamma/result.ref +++ b/tests/08_RI/scf_hse_spin2_gamma/result.ref @@ -1,4 +1,4 @@ -etotref -448.7146501311134 +etotref -448.7146501311134000 etotperatomref -149.5715500437 totalforceref 33.642191 totalstressref 825.550032 diff --git a/tests/08_RI/scf_hse_spin4_multik/result.ref b/tests/08_RI/scf_hse_spin4_multik/result.ref index 7f236120baf..65acc224aeb 100644 --- a/tests/08_RI/scf_hse_spin4_multik/result.ref +++ b/tests/08_RI/scf_hse_spin4_multik/result.ref @@ -1,4 +1,4 @@ -etotref -448.3614427203561 +etotref -448.3614427203561000 etotperatomref -149.4538142401 totalforceref 33.698382 totalstressref 813.501361 diff --git a/tests/09_DeePKS/01_NO_GO_deepks_scf/result.ref b/tests/09_DeePKS/01_NO_GO_deepks_scf/result.ref index 5cd92fac182..b7c9d75c802 100644 --- a/tests/09_DeePKS/01_NO_GO_deepks_scf/result.ref +++ b/tests/09_DeePKS/01_NO_GO_deepks_scf/result.ref @@ -1,7 +1,7 @@ -etotref -71.32203132091935 +etotref -71.3220313209193500 etotperatomref -14.2644062642 totalforceref 1496.478092 totalstressref 586.394321 -deepks_desc 8.013101000000001 -deepks_dm_eig 29.48650998339544 +deepks_desc 8.013101 +deepks_dm_eig 29.486509983395440 totaltimeref 1.42 diff --git a/tests/09_DeePKS/02_NO_KP_deepks_scf/result.ref b/tests/09_DeePKS/02_NO_KP_deepks_scf/result.ref index 5dec349437e..b926b9372f9 100644 --- a/tests/09_DeePKS/02_NO_KP_deepks_scf/result.ref +++ b/tests/09_DeePKS/02_NO_KP_deepks_scf/result.ref @@ -1,5 +1,5 @@ -etotref -466.91356459514 -etotperatomref -155.637854865 +etotref -466.9135645951400000 +etotperatomref -155.6378548650 totalforceref 6.992014 totalstressref 272.828008 deepks_desc 2.135055 diff --git a/tests/09_DeePKS/04_NO_KP_deepks_md/result.ref b/tests/09_DeePKS/04_NO_KP_deepks_md/result.ref index 067da2a9af2..922186d712d 100644 --- a/tests/09_DeePKS/04_NO_KP_deepks_md/result.ref +++ b/tests/09_DeePKS/04_NO_KP_deepks_md/result.ref @@ -3,5 +3,5 @@ etotperatomref -87.9996514883 totalforceref 597.972317 totalstressref 1145.704922 deepks_desc 3.943478 -deepks_dm_eig 32.81750064764031 +deepks_dm_eig 32.817500647640310 totaltimeref 2.71 diff --git a/tests/09_DeePKS/05_NO_GO_deepks_nscf/result.ref b/tests/09_DeePKS/05_NO_GO_deepks_nscf/result.ref index 1259cebb3db..b29ef2f08b3 100644 --- a/tests/09_DeePKS/05_NO_GO_deepks_nscf/result.ref +++ b/tests/09_DeePKS/05_NO_GO_deepks_nscf/result.ref @@ -1,8 +1,8 @@ -etotref -74.39295029088309 +etotref -74.3929502908830900 etotperatomref -14.8785900582 totalforceref 1495.624085 totalstressref 574.328064 totaldosref 12 -deepks_desc 8.06587 +deepks_desc 8.065870 deepks_dm_eig 29.64256603320285 totaltimeref 1.12 diff --git a/tests/09_DeePKS/06_NO_KP_deepks_nscf/result.ref b/tests/09_DeePKS/06_NO_KP_deepks_nscf/result.ref index e26eb1cadc0..94357becc44 100644 --- a/tests/09_DeePKS/06_NO_KP_deepks_nscf/result.ref +++ b/tests/09_DeePKS/06_NO_KP_deepks_nscf/result.ref @@ -1,8 +1,8 @@ -etotref -469.5735820644461 +etotref -469.5735820644461000 etotperatomref -156.5245273548 totalforceref 10.193729 totalstressref 510.304590 totaldosref 28 deepks_desc 2.139925 -deepks_dm_eig 10.57918676975077 +deepks_dm_eig 10.579186769750770 totaltimeref 1.83 diff --git a/tests/09_DeePKS/07_NO_GO_deepks_relax/result.ref b/tests/09_DeePKS/07_NO_GO_deepks_relax/result.ref index 037454161ea..b33d453150a 100644 --- a/tests/09_DeePKS/07_NO_GO_deepks_relax/result.ref +++ b/tests/09_DeePKS/07_NO_GO_deepks_relax/result.ref @@ -1,5 +1,5 @@ -etotref -194.4565619869568 -etotperatomref -97.22828099349999 +etotref -194.4565619869568000 +etotperatomref -97.2282809935 totalforceref 0.000000 totalstressref 848.956431 deepks_desc 7.689596 diff --git a/tests/09_DeePKS/08_NO_KP_deepks_relax/result.ref b/tests/09_DeePKS/08_NO_KP_deepks_relax/result.ref index 5f0d9f5f364..13eb2b21798 100644 --- a/tests/09_DeePKS/08_NO_KP_deepks_relax/result.ref +++ b/tests/09_DeePKS/08_NO_KP_deepks_relax/result.ref @@ -1,7 +1,7 @@ -etotref -212.4085633339576 -etotperatomref -106.204281667 +etotref -212.4085633339576000 +etotperatomref -106.2042816670 totalforceref 0.000004 totalstressref 653.923971 deepks_desc 7.027650 -deepks_dm_eig 19.45320024097038 +deepks_dm_eig 19.453200240970380 totaltimeref 2.34 diff --git a/tests/09_DeePKS/09_NO_GO_deepks_basic/result.ref b/tests/09_DeePKS/09_NO_GO_deepks_basic/result.ref index e917c805dcc..8df4c6e92ee 100644 --- a/tests/09_DeePKS/09_NO_GO_deepks_basic/result.ref +++ b/tests/09_DeePKS/09_NO_GO_deepks_basic/result.ref @@ -1,15 +1,15 @@ -etotref -466.0446495401104 +etotref -466.0446495401104000 etotperatomref -155.3482165134 totalforceref 3.208470 totalstressref 7.696580 deepks_desc 2.332665 deepks_dm_eig 10.834969589334802 -deepks_e_label 17.1268188350245 +deepks_e_label 17.12681883502450 deepks_edelta 0.098212748390754 deepks_f_label 0.06239462131168449 deepks_fdelta 0.035918254318698134 deepks_s_label 0.06879124476608184 deepks_sdelta 0.03288301294544844 deepks_fpre 19.63103594181961 -deepks_spre 19.31684736023703 +deepks_spre 19.316847360237030 totaltimeref 1.16 diff --git a/tests/09_DeePKS/10_NO_KP_deepks_basic/result.ref b/tests/09_DeePKS/10_NO_KP_deepks_basic/result.ref index b9259e2bbff..fc250c92051 100644 --- a/tests/09_DeePKS/10_NO_KP_deepks_basic/result.ref +++ b/tests/09_DeePKS/10_NO_KP_deepks_basic/result.ref @@ -1,14 +1,14 @@ -etotref -1240.662738519681 +etotref -1240.6627385196810000 etotperatomref -137.8514153911 totalforceref 2528.029579 totalstressref 6697.768573 deepks_desc 13.429271 -deepks_dm_eig 60.04341440106663 +deepks_dm_eig 60.043414401066630 deepks_e_label 45.59349834604886 deepks_edelta 0.32380356114876463 -deepks_f_label 49.16231087287503 +deepks_f_label 49.162310872875030 deepks_fdelta 0.05545161922345462 -deepks_s_label 31.4099528198349 +deepks_s_label 31.409952819834900 deepks_sdelta 0.040156578760169204 deepks_fpre 144.2015826226255 deepks_spre 81.51442447811799 diff --git a/tests/09_DeePKS/14_NO_KP_deepks_bandgap/result.ref b/tests/09_DeePKS/14_NO_KP_deepks_bandgap/result.ref index 7af000b8e67..3b5a43c15a5 100644 --- a/tests/09_DeePKS/14_NO_KP_deepks_bandgap/result.ref +++ b/tests/09_DeePKS/14_NO_KP_deepks_bandgap/result.ref @@ -2,7 +2,7 @@ etotref -959.2801279098195 etotperatomref -319.7600426366 deepks_desc 2.481623 deepks_dm_eig 15.572917078828283 -deepks_e_label 35.25288184074861 +deepks_e_label 35.252881840748610 deepks_edelta 0.09779397746385143 deepks_o_label 0.3368901699787562 deepks_odelta 0.001465836483483085 diff --git a/tests/09_DeePKS/16_NO_KP_deepks_bandgap_3/result.ref b/tests/09_DeePKS/16_NO_KP_deepks_bandgap_3/result.ref index a0bc7b89ff6..5a05b2fef92 100644 --- a/tests/09_DeePKS/16_NO_KP_deepks_bandgap_3/result.ref +++ b/tests/09_DeePKS/16_NO_KP_deepks_bandgap_3/result.ref @@ -1,10 +1,10 @@ -etotref -463.0511996128209 +etotref -463.051199612821 etotperatomref -154.3503998709 deepks_desc 2.209128 deepks_dm_eig 10.594302108702468 deepks_e_label 17.016811672427572 deepks_edelta 0.09802674526444477 -deepks_o_label 0.1411311534818973 +deepks_o_label 0.14113115348189730 deepks_odelta 0.0031060959682734923 deepks_oprec 0.17267427510456723 totaltimeref 2.96 diff --git a/tests/09_DeePKS/17_NO_GO_deepks_vdelta_1/result.ref b/tests/09_DeePKS/17_NO_GO_deepks_vdelta_1/result.ref index a81daf20cc7..6d92803b67d 100644 --- a/tests/09_DeePKS/17_NO_GO_deepks_vdelta_1/result.ref +++ b/tests/09_DeePKS/17_NO_GO_deepks_vdelta_1/result.ref @@ -1,4 +1,4 @@ -etotref -466.04464954011 +etotref -466.0446495401100 etotperatomref -155.3482165134 deepks_desc 2.332665 deepks_dm_eig 10.834969589334786 @@ -6,5 +6,5 @@ deepks_e_label 17.12681883502449 deepks_edelta 0.098212748390754 deepks_h_label 49.20081782732545 deepks_vdelta 0.25909873547691953 -deepks_vdp 177.0686254248549 +deepks_vdp 177.06862542485490 totaltimeref 1.22 diff --git a/tests/09_DeePKS/18_NO_GO_deepks_vdelta_2/result.ref b/tests/09_DeePKS/18_NO_GO_deepks_vdelta_2/result.ref index 5c2cfb1099d..c18d92ff4a4 100644 --- a/tests/09_DeePKS/18_NO_GO_deepks_vdelta_2/result.ref +++ b/tests/09_DeePKS/18_NO_GO_deepks_vdelta_2/result.ref @@ -1,10 +1,10 @@ -etotref -466.04464954011 +etotref -466.0446495401100 etotperatomref -155.3482165134 deepks_desc 2.332665 deepks_dm_eig 10.83496958933481 -deepks_e_label 17.12681883502449 +deepks_e_label 17.126818835024490 deepks_edelta 0.098212748390754 -deepks_h_label 49.20081782732545 +deepks_h_label 49.200817827325450 deepks_vdelta 0.2590987354769193 deepks_phialpha 73.70574448733286 deepks_gevdm 54.0 diff --git a/tests/09_DeePKS/19_NO_KP_deepks_vdelta_1/result.ref b/tests/09_DeePKS/19_NO_KP_deepks_vdelta_1/result.ref index 71bd7db3bfd..b46cfe68e50 100644 --- a/tests/09_DeePKS/19_NO_KP_deepks_vdelta_1/result.ref +++ b/tests/09_DeePKS/19_NO_KP_deepks_vdelta_1/result.ref @@ -1,4 +1,4 @@ -etotref -466.04464954011 +etotref -466.0446495401100 etotperatomref -155.3482165134 deepks_desc 2.332665 deepks_dm_eig 10.834969589334806 @@ -6,5 +6,5 @@ deepks_e_label 17.12681883502449 deepks_edelta 0.098212748390754 deepks_h_label 98.40163565465092 deepks_vdelta 0.5181974709538388 -deepks_vdp 354.1372508497097 +deepks_vdp 354.13725084970970 totaltimeref 1.17 diff --git a/tests/09_DeePKS/20_NO_KP_deepks_vdelta_2/result.ref b/tests/09_DeePKS/20_NO_KP_deepks_vdelta_2/result.ref index f0386cd4246..55438e27765 100644 --- a/tests/09_DeePKS/20_NO_KP_deepks_vdelta_2/result.ref +++ b/tests/09_DeePKS/20_NO_KP_deepks_vdelta_2/result.ref @@ -1,8 +1,8 @@ -etotref -466.04464954011 +etotref -466.0446495401100 etotperatomref -155.3482165134 deepks_desc 2.332665 deepks_dm_eig 10.8349695893348 -deepks_e_label 17.12681883502449 +deepks_e_label 17.126818835024490 deepks_edelta 0.098212748390754 deepks_h_label 98.40163565465092 deepks_vdelta 0.5181974709538386 diff --git a/tests/09_DeePKS/21_NO_GO_deepks_vdelta_r_1/result.ref b/tests/09_DeePKS/21_NO_GO_deepks_vdelta_r_1/result.ref index c4b8304dcd2..83e4f614486 100644 --- a/tests/09_DeePKS/21_NO_GO_deepks_vdelta_r_1/result.ref +++ b/tests/09_DeePKS/21_NO_GO_deepks_vdelta_r_1/result.ref @@ -1,10 +1,10 @@ -etotref -466.04464954011 +etotref -466.0446495401100 etotperatomref -155.3482165134 deepks_desc 2.332665 deepks_dm_eig 10.834969589334802 -deepks_e_label 17.12681883502449 +deepks_e_label 17.126818835024490 deepks_edelta 0.098212748390754 deepks_hr_label_pass 0 deepks_vdelta_r_pass 0 -deepks_vdrp 177.0686254248549 +deepks_vdrp 177.06862542485490 totaltimeref 2.69 diff --git a/tests/09_DeePKS/22_NO_GO_deepks_vdelta_r_2/result.ref b/tests/09_DeePKS/22_NO_GO_deepks_vdelta_r_2/result.ref index 269a6886332..b3e015a4410 100644 --- a/tests/09_DeePKS/22_NO_GO_deepks_vdelta_r_2/result.ref +++ b/tests/09_DeePKS/22_NO_GO_deepks_vdelta_r_2/result.ref @@ -1,4 +1,4 @@ -etotref -466.04464954011 +etotref -466.0446495401100 etotperatomref -155.3482165134 deepks_desc 2.332665 deepks_dm_eig 10.834969589334799 diff --git a/tests/09_DeePKS/23_NO_KP_deepks_vdelta_r_1/result.ref b/tests/09_DeePKS/23_NO_KP_deepks_vdelta_r_1/result.ref index 443c06805d7..e83fd2279dd 100644 --- a/tests/09_DeePKS/23_NO_KP_deepks_vdelta_r_1/result.ref +++ b/tests/09_DeePKS/23_NO_KP_deepks_vdelta_r_1/result.ref @@ -1,10 +1,10 @@ -etotref -466.04464954011 +etotref -466.0446495401100 etotperatomref -155.3482165134 deepks_desc 2.332665 deepks_dm_eig 10.834969589334799 -deepks_e_label 17.12681883502449 +deepks_e_label 17.126818835024490 deepks_edelta 0.098212748390754 deepks_hr_label_pass 0 deepks_vdelta_r_pass 0 -deepks_vdrp 177.0686254248549 +deepks_vdrp 177.06862542485490 totaltimeref 3.58 diff --git a/tests/09_DeePKS/24_NO_KP_deepks_vdelta_r_2/result.ref b/tests/09_DeePKS/24_NO_KP_deepks_vdelta_r_2/result.ref index fc519d7bb34..ad59895846c 100644 --- a/tests/09_DeePKS/24_NO_KP_deepks_vdelta_r_2/result.ref +++ b/tests/09_DeePKS/24_NO_KP_deepks_vdelta_r_2/result.ref @@ -1,4 +1,4 @@ -etotref -466.04464954011 +etotref -466.0446495401100 etotperatomref -155.3482165134 deepks_desc 2.332665 deepks_dm_eig 10.834969589334799 diff --git a/tests/09_DeePKS/25_NO_GO_deepks_out_freq_elec/result.ref b/tests/09_DeePKS/25_NO_GO_deepks_out_freq_elec/result.ref index 53f9033adf9..0ff70da4404 100644 --- a/tests/09_DeePKS/25_NO_GO_deepks_out_freq_elec/result.ref +++ b/tests/09_DeePKS/25_NO_GO_deepks_out_freq_elec/result.ref @@ -1,26 +1,26 @@ -etotref -466.0484549389178 +etotref -466.0484549389178000 etotperatomref -155.3494849796 totalforceref 3.432943 totalstressref 7.674750 deepks_e_label 17.12695868080115 deepks_edelta 0.0 -deepks_h_label 49.12707676970335 +deepks_h_label 49.127076769703350 deepks_vdelta 0.0 deepks_vdp 177.0065729092499 deepks_f_label 0.06675975268384216 deepks_fdelta 0.0 -deepks_s_label 0.06851761568864403 +deepks_s_label 0.0685176156886440 deepks_sdelta 0.0 deepks_fpre 19.76435149281616 -deepks_spre 19.44324773855448 -deepks_e_label_elec 85.38983709401427 +deepks_spre 19.443247738554480 +deepks_e_label_elec 85.389837094014270 deepks_edelta_elec .49279432475412221 -deepks_h_label_elec 246.7936398155079 -deepks_vdelta_elec 3.423469178985479 -deepks_vdp_elec 885.4760080220752 +deepks_h_label_elec 246.793639815507900 +deepks_vdelta_elec 3.4234691789854790 +deepks_vdp_elec 885.47600802207520 deepks_f_label_elec 0.06675975268384216 -deepks_fdelta_elec 0.01797932354644235 -deepks_s_label_elec 0.06851761568864403 +deepks_fdelta_elec 0.017979323546442350 +deepks_s_label_elec 0.0685176156886440 deepks_sdelta_elec .013725178909575014 deepks_overlap 61.93158718038445 deepks_overlap_elec 309.65793590192225 diff --git a/tests/09_DeePKS/26_NO_KP_deepks_out_freq_elec/result.ref b/tests/09_DeePKS/26_NO_KP_deepks_out_freq_elec/result.ref index f26a9130b74..e108201e538 100644 --- a/tests/09_DeePKS/26_NO_KP_deepks_out_freq_elec/result.ref +++ b/tests/09_DeePKS/26_NO_KP_deepks_out_freq_elec/result.ref @@ -1,26 +1,26 @@ -etotref -466.0484549389174 +etotref -466.0484549389174000 etotperatomref -155.3494849796 totalforceref 3.432943 totalstressref 7.674750 -deepks_e_label 17.12695868080114 +deepks_e_label 17.126958680801140 deepks_edelta 0.0 deepks_h_label 49.12707676970335 deepks_vdelta 0.0 -deepks_vdp 177.0065729092499 +deepks_vdp 177.00657290924990 deepks_f_label 0.06675975268385211 deepks_fdelta 0.0 -deepks_s_label 0.06851761568863304 +deepks_s_label 0.0685176156886330 deepks_sdelta 0.0 deepks_fpre 19.76435149281615 -deepks_spre 19.44324773855447 -deepks_e_label_elec 85.3898370940143 +deepks_spre 19.443247738554470 +deepks_e_label_elec 85.389837094014300 deepks_edelta_elec .49279432475415063 -deepks_h_label_elec 246.7936398155079 -deepks_vdelta_elec 3.423469178985481 -deepks_vdp_elec 885.4760080220752 +deepks_h_label_elec 246.79363981550790 +deepks_vdelta_elec 3.4234691789854810 +deepks_vdp_elec 885.47600802207520 deepks_f_label_elec 0.06675975268385211 -deepks_fdelta_elec 0.01797932354643556 -deepks_s_label_elec 0.06851761568863304 +deepks_fdelta_elec 0.017979323546435560 +deepks_s_label_elec 0.0685176156886330 deepks_sdelta_elec .013725178909613792 deepks_overlap 61.93158718038445 deepks_overlap_elec 309.65793590192225 diff --git a/tests/09_DeePKS/27_NO_GO_deepks_out_2/result.ref b/tests/09_DeePKS/27_NO_GO_deepks_out_2/result.ref index 1b56c395ce1..1de7f21a93d 100644 --- a/tests/09_DeePKS/27_NO_GO_deepks_out_2/result.ref +++ b/tests/09_DeePKS/27_NO_GO_deepks_out_2/result.ref @@ -1,13 +1,13 @@ -etotref -412.2285018252463 +etotref -412.2285018252463000 etotperatomref -137.4095006084 totalforceref 917.747803 totalstressref 809.033483 deepks_atom 78.52659416697861 deepks_box 45.0 -deepks_energy -15.14911259331371 +deepks_energy -15.149112593313710 deepks_force -2.220446049250313e-16 deepks_stress 4.843095014203347 deepks_orbital 0.4597234159266912 -deepks_hamiltonian -1.054439063529986 +deepks_hamiltonian -1.0544390635299860 deepks_overlap 31.9318790862325 totaltimeref 0.83 diff --git a/tests/09_DeePKS/28_NO_KP_deepks_out_2/result.ref b/tests/09_DeePKS/28_NO_KP_deepks_out_2/result.ref index a088b8c6b77..92ac3eb4d17 100644 --- a/tests/09_DeePKS/28_NO_KP_deepks_out_2/result.ref +++ b/tests/09_DeePKS/28_NO_KP_deepks_out_2/result.ref @@ -1,10 +1,10 @@ -etotref -412.2285018252463 +etotref -412.2285018252463000 etotperatomref -137.4095006084 totalforceref 917.747803 totalstressref 809.033483 deepks_atom 78.52659416697861 deepks_box 45.0 -deepks_energy -15.14911259331371 +deepks_energy -15.149112593313710 deepks_force -4.440892098500626e-16 deepks_stress 4.843095014203395 deepks_orbital 0.9194468318533884 diff --git a/tests/10_others/04_RDMFT_Si2/result.ref b/tests/10_others/04_RDMFT_Si2/result.ref index 0fd49194dd0..6da35630be8 100644 --- a/tests/10_others/04_RDMFT_Si2/result.ref +++ b/tests/10_others/04_RDMFT_Si2/result.ref @@ -1,4 +1,4 @@ -etotref -211.1201475490805 +etotref -211.1201475490805000 etotperatomref -105.5600737745 pointgroupref T_d spacegroupref O_h diff --git a/tests/12_NAO_Gamma_GPU/001_NO_BiSeCuO_GPU/result.ref b/tests/12_NAO_Gamma_GPU/001_NO_BiSeCuO_GPU/result.ref index 141a24dcf65..73b1b17d418 100644 --- a/tests/12_NAO_Gamma_GPU/001_NO_BiSeCuO_GPU/result.ref +++ b/tests/12_NAO_Gamma_GPU/001_NO_BiSeCuO_GPU/result.ref @@ -1,4 +1,4 @@ -etotref -15010.51399822323 +etotref -15010.5139982232300000 etotperatomref -1876.3142497779 totalforceref 7.876160 totalstressref 687.989082 diff --git a/tests/12_NAO_Gamma_GPU/002_NO_H2O_GPU/result.ref b/tests/12_NAO_Gamma_GPU/002_NO_H2O_GPU/result.ref index 27fb1436e0d..a930a1aa320 100644 --- a/tests/12_NAO_Gamma_GPU/002_NO_H2O_GPU/result.ref +++ b/tests/12_NAO_Gamma_GPU/002_NO_H2O_GPU/result.ref @@ -1,5 +1,5 @@ -etotref -466.4707304668941 -etotperatomref -155.490243489 +etotref -466.4707304668941000 +etotperatomref -155.4902434890 totalforceref 6.416124 totalstressref 14.717452 totaltimeref 8.75 diff --git a/tests/12_NAO_Gamma_GPU/003_NO_H2_DZP_GPU/result.ref b/tests/12_NAO_Gamma_GPU/003_NO_H2_DZP_GPU/result.ref index 109508d2897..b407e838be2 100644 --- a/tests/12_NAO_Gamma_GPU/003_NO_H2_DZP_GPU/result.ref +++ b/tests/12_NAO_Gamma_GPU/003_NO_H2_DZP_GPU/result.ref @@ -1,4 +1,4 @@ -etotref -29.89717908983967 +etotref -29.8971790898396700 etotperatomref -14.9485894887 totalforceref 8.433242 totalstressref 94.560210 diff --git a/tests/12_NAO_Gamma_GPU/005_NO_H2_SZ_GPU/result.ref b/tests/12_NAO_Gamma_GPU/005_NO_H2_SZ_GPU/result.ref index 4f7e2592a98..507da37e66c 100644 --- a/tests/12_NAO_Gamma_GPU/005_NO_H2_SZ_GPU/result.ref +++ b/tests/12_NAO_Gamma_GPU/005_NO_H2_SZ_GPU/result.ref @@ -1,4 +1,4 @@ -etotref -29.77333169808468 +etotref -29.7733316980846800 etotperatomref -14.8866659315 totalforceref 9.449556 totalstressref 103.659281 diff --git a/tests/12_NAO_Gamma_GPU/006_NO_H2_SZ_S2_GPU/result.ref b/tests/12_NAO_Gamma_GPU/006_NO_H2_SZ_S2_GPU/result.ref index 5d0e138a9a5..e1445c8c195 100644 --- a/tests/12_NAO_Gamma_GPU/006_NO_H2_SZ_S2_GPU/result.ref +++ b/tests/12_NAO_Gamma_GPU/006_NO_H2_SZ_S2_GPU/result.ref @@ -1,4 +1,4 @@ -etotref -29.7733485028158 +etotref -29.7733485028158000 etotperatomref -14.8866743338 totalforceref 9.449540 totalstressref 103.663285 diff --git a/tests/12_NAO_Gamma_GPU/009_NO_Si2_DZP_GPU/result.ref b/tests/12_NAO_Gamma_GPU/009_NO_Si2_DZP_GPU/result.ref index c52e8dfabd7..275e7e1ff6e 100644 --- a/tests/12_NAO_Gamma_GPU/009_NO_Si2_DZP_GPU/result.ref +++ b/tests/12_NAO_Gamma_GPU/009_NO_Si2_DZP_GPU/result.ref @@ -1,5 +1,5 @@ -etotref -196.6221749980202 -etotperatomref -98.311087499 +etotref -196.6221749980202000 +etotperatomref -98.3110874990 totalforceref 0.000000 totalstressref 1380.541062 pointgroupref T_d diff --git a/tests/12_NAO_Gamma_GPU/010_NO_Si2_DZP_NEQ_GPU/result.ref b/tests/12_NAO_Gamma_GPU/010_NO_Si2_DZP_NEQ_GPU/result.ref index d4f3db8467c..7972f700152 100644 --- a/tests/12_NAO_Gamma_GPU/010_NO_Si2_DZP_NEQ_GPU/result.ref +++ b/tests/12_NAO_Gamma_GPU/010_NO_Si2_DZP_NEQ_GPU/result.ref @@ -1,4 +1,4 @@ -etotref -200.9596887946762 +etotref -200.9596887946762000 etotperatomref -100.4798443973 totalforceref 143.738992 totalstressref 18521.013103 diff --git a/tests/12_NAO_Gamma_GPU/011_NO_Si2_DZP_NEQ_S2_GPU/result.ref b/tests/12_NAO_Gamma_GPU/011_NO_Si2_DZP_NEQ_S2_GPU/result.ref index 76268642e7a..197f7fedc9a 100644 --- a/tests/12_NAO_Gamma_GPU/011_NO_Si2_DZP_NEQ_S2_GPU/result.ref +++ b/tests/12_NAO_Gamma_GPU/011_NO_Si2_DZP_NEQ_S2_GPU/result.ref @@ -1,4 +1,4 @@ -etotref -200.9596860094816 +etotref -200.9596860094816000 etotperatomref -100.4798430047 totalforceref 143.738990 totalstressref 18521.013099 diff --git a/tests/12_NAO_Gamma_GPU/012_NO_Si2_DZP_S2_GPU/result.ref b/tests/12_NAO_Gamma_GPU/012_NO_Si2_DZP_S2_GPU/result.ref index 379f5c1bfba..1f65520cbb7 100644 --- a/tests/12_NAO_Gamma_GPU/012_NO_Si2_DZP_S2_GPU/result.ref +++ b/tests/12_NAO_Gamma_GPU/012_NO_Si2_DZP_S2_GPU/result.ref @@ -1,5 +1,5 @@ -etotref -196.6221704252131 -etotperatomref -98.31108521260001 +etotref -196.6221704252131000 +etotperatomref -98.3110852126 totalforceref 0.000000 totalstressref 1380.541365 pointgroupref T_d diff --git a/tests/12_NAO_Gamma_GPU/013_NO_Si2_TZDP_GPU/result.ref b/tests/12_NAO_Gamma_GPU/013_NO_Si2_TZDP_GPU/result.ref index c32e77221a0..1b1440b4e30 100644 --- a/tests/12_NAO_Gamma_GPU/013_NO_Si2_TZDP_GPU/result.ref +++ b/tests/12_NAO_Gamma_GPU/013_NO_Si2_TZDP_GPU/result.ref @@ -1,5 +1,5 @@ -etotref -197.1470601640669 -etotperatomref -98.573530082 +etotref -197.1470601640669000 +etotperatomref -98.5735300820 totalforceref 0.000000 totalstressref 1377.912180 pointgroupref T_d diff --git a/tests/12_NAO_Gamma_GPU/014_NO_Si2_TZDP_NEQ_GPU/result.ref b/tests/12_NAO_Gamma_GPU/014_NO_Si2_TZDP_NEQ_GPU/result.ref index a755ef995d4..6b5730a4888 100644 --- a/tests/12_NAO_Gamma_GPU/014_NO_Si2_TZDP_NEQ_GPU/result.ref +++ b/tests/12_NAO_Gamma_GPU/014_NO_Si2_TZDP_NEQ_GPU/result.ref @@ -1,4 +1,4 @@ -etotref -202.011329888917 +etotref -202.0113298889170000 etotperatomref -101.0056649445 totalforceref 154.397454 totalstressref 8606.355128 diff --git a/tests/12_NAO_Gamma_GPU/015_NO_Si2_TZDP_NEQ_S2_GPU/result.ref b/tests/12_NAO_Gamma_GPU/015_NO_Si2_TZDP_NEQ_S2_GPU/result.ref index cec2102576d..470469c2a69 100644 --- a/tests/12_NAO_Gamma_GPU/015_NO_Si2_TZDP_NEQ_S2_GPU/result.ref +++ b/tests/12_NAO_Gamma_GPU/015_NO_Si2_TZDP_NEQ_S2_GPU/result.ref @@ -1,4 +1,4 @@ -etotref -202.0113272974585 +etotref -202.0113272974585000 etotperatomref -101.0056636487 totalforceref 154.397456 totalstressref 8606.356131 diff --git a/tests/12_NAO_Gamma_GPU/016_NO_Si2_TZDP_S2_GPU/result.ref b/tests/12_NAO_Gamma_GPU/016_NO_Si2_TZDP_S2_GPU/result.ref index 4bffa05d77f..aef5f311b88 100644 --- a/tests/12_NAO_Gamma_GPU/016_NO_Si2_TZDP_S2_GPU/result.ref +++ b/tests/12_NAO_Gamma_GPU/016_NO_Si2_TZDP_S2_GPU/result.ref @@ -1,4 +1,4 @@ -etotref -197.1470558347231 +etotref -197.1470558347231000 etotperatomref -98.5735279174 totalforceref 0.000000 totalstressref 1377.912414 diff --git a/tests/13_NAO_multik_GPU/001_NO_KP_BiSeCuO_GPU/result.ref b/tests/13_NAO_multik_GPU/001_NO_KP_BiSeCuO_GPU/result.ref index 7a9453bcfe4..cb73eaf9d63 100644 --- a/tests/13_NAO_multik_GPU/001_NO_KP_BiSeCuO_GPU/result.ref +++ b/tests/13_NAO_multik_GPU/001_NO_KP_BiSeCuO_GPU/result.ref @@ -1,4 +1,4 @@ -etotref -15010.51399822324 +etotref -15010.5139982232400000 etotperatomref -1876.3142497779 totalforceref 7.876168 totalstressref 687.989082 diff --git a/tests/13_NAO_multik_GPU/002_NO_KP_Si2_DZP_NEQ_S2_GPU/result.ref b/tests/13_NAO_multik_GPU/002_NO_KP_Si2_DZP_NEQ_S2_GPU/result.ref index de72f40d377..26a736f9ffc 100644 --- a/tests/13_NAO_multik_GPU/002_NO_KP_Si2_DZP_NEQ_S2_GPU/result.ref +++ b/tests/13_NAO_multik_GPU/002_NO_KP_Si2_DZP_NEQ_S2_GPU/result.ref @@ -1,4 +1,4 @@ -etotref -200.9596860094819 +etotref -200.9596860094819000 etotperatomref -100.4798430047 totalforceref 143.738984 totalstressref 18521.013099 diff --git a/tests/13_NAO_multik_GPU/003_NO_KP_Si2_TZDP_S2_GPU/result.ref b/tests/13_NAO_multik_GPU/003_NO_KP_Si2_TZDP_S2_GPU/result.ref index b5ff05520ce..b2f15409f34 100644 --- a/tests/13_NAO_multik_GPU/003_NO_KP_Si2_TZDP_S2_GPU/result.ref +++ b/tests/13_NAO_multik_GPU/003_NO_KP_Si2_TZDP_S2_GPU/result.ref @@ -1,4 +1,4 @@ -etotref -197.1470558347229 +etotref -197.1470558347229000 etotperatomref -98.5735279174 totalforceref 0.000000 totalstressref 1377.912414 diff --git a/tests/15_rtTDDFT_GPU/19_NO_SUPERSINE_TDDFT_GPU/result.ref b/tests/15_rtTDDFT_GPU/19_NO_SUPERSINE_TDDFT_GPU/result.ref index 14cccdec76d..c3ff87549b0 100644 --- a/tests/15_rtTDDFT_GPU/19_NO_SUPERSINE_TDDFT_GPU/result.ref +++ b/tests/15_rtTDDFT_GPU/19_NO_SUPERSINE_TDDFT_GPU/result.ref @@ -1,5 +1,5 @@ etotref -194.2795908316386 -etotperatomref -97.13979541579999 +etotperatomref -97.1397954158 Compareefield_1_txt_pass 0 Compareefield_2_txt_pass 0 CompareVectorPot_pass 0 diff --git a/tests/15_rtTDDFT_GPU/20_NO_MIXED_EFIELD_TDDFT_GPU/result.ref b/tests/15_rtTDDFT_GPU/20_NO_MIXED_EFIELD_TDDFT_GPU/result.ref index 5081336da83..fe0858700fa 100644 --- a/tests/15_rtTDDFT_GPU/20_NO_MIXED_EFIELD_TDDFT_GPU/result.ref +++ b/tests/15_rtTDDFT_GPU/20_NO_MIXED_EFIELD_TDDFT_GPU/result.ref @@ -1,5 +1,5 @@ etotref -194.7659368091754 -etotperatomref -97.38296840460001 +etotperatomref -97.3829684046 Compareefield_1_txt_pass 0 Compareefield_2_txt_pass 0 Compareefield_3_txt_pass 0 From cc424bb5cacc47cbd5ba5a67e1334fdf01c7c2f5 Mon Sep 17 00:00:00 2001 From: Chen Chengbing <1747193328@qq.com> Date: Sun, 11 Oct 2026 20:39:22 +0800 Subject: [PATCH 7/7] test: refresh merged DeltaSpin case for corrected AO interpolation --- tests/03_NAO_multik/scf_deltaspin4/result.ref | 8 ++++---- 1 file changed, 4 insertions(+), 4 deletions(-) diff --git a/tests/03_NAO_multik/scf_deltaspin4/result.ref b/tests/03_NAO_multik/scf_deltaspin4/result.ref index 4f9199988f4..d2f2d3c733f 100644 --- a/tests/03_NAO_multik/scf_deltaspin4/result.ref +++ b/tests/03_NAO_multik/scf_deltaspin4/result.ref @@ -1,5 +1,5 @@ -etotref -6807.4629648003083275 -etotperatomref -3403.7314824002 -totalforceref 93.685868 -totalstressref 30117.121565 +etotref -6807.5314138540970816 +etotperatomref -3403.7657069270 +totalforceref 93.110042 +totalstressref 30038.006228 totaltimeref 27.24