From 5014d9a5111cf07837d4b0ba66a6b686d1d7f226 Mon Sep 17 00:00:00 2001 From: Chen Chengbing <1747193328@qq.com> Date: Sat, 10 Oct 2026 12:31:39 +0800 Subject: [PATCH 1/4] fix: restore product-rule factor in LCAO DeltaSpin forces Account for the Hermitian overlap derivative for nspin=4 as well as nspin=2. Add a converged Fe2 component regression with an independently differentiated frozen-state reference and document remaining total-force finite-difference limits. --- .../module_operator_lcao/dspin_fs.cpp | 10 +- tests/PP_ORB/Fe_gga_8au_200.0Ry_4s2p2d1f.orb | 1841 +++++++++++++++++ tests/integrate/CMakeLists.txt | 20 +- .../integrate/fixtures/deltaspin_force/INPUT | 38 + tests/integrate/fixtures/deltaspin_force/KPT | 4 + .../fixtures/deltaspin_force/README.md | 74 + tests/integrate/fixtures/deltaspin_force/STRU | 21 + tests/integrate/test_deltaspin_force.py | 97 + 8 files changed, 2099 insertions(+), 6 deletions(-) create mode 100644 tests/PP_ORB/Fe_gga_8au_200.0Ry_4s2p2d1f.orb create mode 100644 tests/integrate/fixtures/deltaspin_force/INPUT create mode 100644 tests/integrate/fixtures/deltaspin_force/KPT create mode 100644 tests/integrate/fixtures/deltaspin_force/README.md create mode 100644 tests/integrate/fixtures/deltaspin_force/STRU create mode 100644 tests/integrate/test_deltaspin_force.py diff --git a/source/source_lcao/module_operator_lcao/dspin_fs.cpp b/source/source_lcao/module_operator_lcao/dspin_fs.cpp index cb0cbd96dbf..5d3ff382e5c 100644 --- a/source/source_lcao/module_operator_lcao/dspin_fs.cpp +++ b/source/source_lcao/module_operator_lcao/dspin_fs.cpp @@ -215,12 +215,12 @@ void DeltaSpin>::cal_force_stress(const bool cal_force, #ifdef __MPI Parallel_Reduce::reduce_all(force.c, force.nr * force.nc); #endif - if (this->nspin != 4) + // cal_force_IJR differentiates only one overlap in B_mu * B_nu. + // The Hermitian partner contributes equally for every spin representation; + // this factor is from the product rule, not spin degeneracy. + for (int i = 0; i < force.nr * force.nc; i++) { - for (int i = 0; i < force.nr * force.nc; i++) - { - force.c[i] *= 2.0; - } + force.c[i] *= 2.0; } } 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 2.15416312680391e+00 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@@ -14,4 +14,22 @@ else() COMMAND ${BASH} Autotest.sh -a ${ABACUS_BIN_PATH} -n 4 -j auto WORKING_DIRECTORY ${ABACUS_TEST_DIR}/integrate ) -endif() \ No newline at end of file +endif() + +if(ENABLE_LCAO AND ENABLE_LIBXC AND ENABLE_MPI) + add_test( + NAME lcao_deltaspin_force + COMMAND ${Python3_EXECUTABLE} ${CMAKE_CURRENT_SOURCE_DIR}/test_deltaspin_force.py + --abacus ${ABACUS_BIN_PATH} + --work-dir ${CMAKE_CURRENT_BINARY_DIR}/deltaspin_force + --device cpu + --launcher "${MPIEXEC_EXECUTABLE} ${MPIEXEC_NUMPROC_FLAG} 4" + ) + set_tests_properties(lcao_deltaspin_force PROPERTIES + LABELS "integration;lcao;deltaspin" + ENVIRONMENT "OMP_NUM_THREADS=1;OPENBLAS_NUM_THREADS=1" + PROCESSORS 4 + TIMEOUT 900 + RUN_SERIAL TRUE + ) +endif() diff --git a/tests/integrate/fixtures/deltaspin_force/INPUT b/tests/integrate/fixtures/deltaspin_force/INPUT new file mode 100644 index 00000000000..5e2c29c279e --- /dev/null +++ b/tests/integrate/fixtures/deltaspin_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 1 +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/deltaspin_force/KPT b/tests/integrate/fixtures/deltaspin_force/KPT new file mode 100644 index 00000000000..35597cecff1 --- /dev/null +++ b/tests/integrate/fixtures/deltaspin_force/KPT @@ -0,0 +1,4 @@ +K_POINTS +0 +Monkhorst-Pack +2 2 2 0 0 0 diff --git a/tests/integrate/fixtures/deltaspin_force/README.md b/tests/integrate/fixtures/deltaspin_force/README.md new file mode 100644 index 00000000000..a3a930ede6e --- /dev/null +++ b/tests/integrate/fixtures/deltaspin_force/README.md @@ -0,0 +1,74 @@ +# LCAO DeltaSpin force normalization regression + +This periodic distorted Fe2 case checks the **DeltaSpin contribution**, printed +with `test_force 1`, rather than the net-force-shifted total atomic force. +It uses SOC (`nspin 4`), no Hubbard U, 100 Ry, a 2x2x2 k mesh, and target +moments (0,0,2.2) Bohr magnetons on both atoms. The complete input is included. + +Run from the repository root: + +```sh +python3 tests/integrate/test_deltaspin_force.py \ + --abacus /absolute/path/to/abacus --work-dir /absolute/path/to/results \ + --device cpu --launcher 'mpirun -np 4' +``` + +For a CUDA executable, `--device gpu --launcher 'mpirun -np 1'` selects +`cusolver`; the CPU test selects `scalapack_gvx`. The runner sets +`OMP_NUM_THREADS=1` and `OPENBLAS_NUM_THREADS=1`, uses a fresh calculation +directory, and requires all of: + +- An SCF-converged marker. +- Charge residual < 1e-10. +- Magnetic RMS < 1.01e-10 Bohr magnetons (allowing printed rounding). +- Absolute final unmixed energy change < 1e-9 eV. +- Each of the six DeltaSpin force components within 1e-6 eV/Angstrom of + the independent derivative reference below. + +`result.json` retains the energy, convergence data, measured component forces, +reference, maximum error and pass/fail result. The exit code is nonzero on +convergence, execution, parsing or force-comparison failure. CTest registers +`lcao_deltaspin_force` for MPI + LCAO + Libxc builds (four CPU ranks). + +## Why the reference contains a factor of two + +At fixed density matrix D and constraint field lambda, the constraint trace +contains `lambda_a D^a_mu,nu B_mu B_nu`, where B is an orbital-projector +overlap. Displacing an atom differentiates **both** B factors. +`cal_force_IJR` accumulates one factor's derivative; its Hermitian partner +contributes equally after contraction. The final factor of two is unrelated +to spin degeneracy. The Pauli density representation does not remove it. + +An independent diagnostic on upstream develop `97697c26` plus this fix held +the actual converged D and lambda fixed, recomputed overlaps at displaced +coordinates, and centrally differenced the trace. It also evaluated both +analytical product derivatives explicitly, without using the production +force-normalization loop. For Fe1 x: + +| Quantity | eV/Angstrom | +| --- | ---: | +| Explicit analytical derivative of both overlaps | -0.003514243252157 | +| Fixed production contribution | -0.003514243252156 | +| Frozen-trace central difference, h=1e-4 Bohr | -0.003514237992320 | +| Frozen-trace central difference, h=2e-4 Bohr | -0.003514245802946 | + +The other components follow this fixture's x/y and atom-exchange symmetries. +The checked matrix is recorded in `REFERENCE_FORCE` in the runner. The +1e-6 eV/Angstrom tolerance is much smaller than the missing contribution +(about 1.76e-3 eV/Angstrom). Restoring the original `nspin != 4` condition +must fail this test; the field, density and total energy are unchanged. + +## Assets and coverage boundary + +- `Fe.upf` is the existing fully relativistic repository pseudopotential. +- `Fe_gga_8au_200.0Ry_4s2p2d1f.orb` is the exact numerical basis supplied with + the reproducer, added under `tests/PP_ORB`. SHA256: + `8ff6a789b1c7636a1d8ce857edb2477aa094aa36c25cdad11fce646b852c484e`. + +This is a component regression, not an acceptance test for total forces, +magnetic forces, stress, PW, or all noncollinear orientations. In separate +full-SCF Fe2-x differences with h=0.0005 Angstrom, the fixed upstream-based +binary still showed about 0.014175 eV/Angstrom total-force error on both CPU +and GPU, despite meeting the convergence gates. That residual is unresolved +and is not claimed fixed by restoring this product-rule factor. No existing +reference or force tolerance is relaxed. diff --git a/tests/integrate/fixtures/deltaspin_force/STRU b/tests/integrate/fixtures/deltaspin_force/STRU new file mode 100644 index 00000000000..12617e67336 --- /dev/null +++ b/tests/integrate/fixtures/deltaspin_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 1 1 1 +1.45860000000000 1.40140000000000 1.43000000000000 1 1 1 magmom 0.00000000000000 0.00000000000000 2.20000000000000 sc 1 1 1 diff --git a/tests/integrate/test_deltaspin_force.py b/tests/integrate/test_deltaspin_force.py new file mode 100644 index 00000000000..94da3a7b4f3 --- /dev/null +++ b/tests/integrate/test_deltaspin_force.py @@ -0,0 +1,97 @@ +#!/usr/bin/env python3 +"""Check the LCAO DeltaSpin force component against a frozen-state derivative reference.""" + +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+)?" +# Independent frozen-D/lambda energy derivative; see the fixture README. +REFERENCE_FORCE = [[-0.003514237992, 0.003514237992, 0.0], + [0.003514237992, -0.003514237992, 0.0]] +FORCE_TOLERANCE = 1e-6 + + +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"]) + rms = float(last["RMS"]) + 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("#DeltaSpin FORCE#", 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 + finite = all(math.isfinite(value) for value in [energy, drho, rms, delta_energy] + + [value for row in forces for value in row]) + if not (finite and len(forces) == 2 and "#SCF IS CONVERGED#" in log + and drho < 1e-10 and rms < 1.01e-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, + "moment_rms_uB": rms, "delta_energy_eV": delta_energy, + "final_scf_row": last} + + +def main(): + parser = argparse.ArgumentParser(description=__doc__) + 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/deltaspin_force" + assets = Path(__file__).resolve().parents[1] / "PP_ORB" + args.work_dir.mkdir(parents=True, exist_ok=True) + root = Path(tempfile.mkdtemp(prefix="deltaspin-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 += "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 = {} + name = "base" + directory = root / name + directory.mkdir() + (directory / "INPUT").write_text(input_text) + structure = (fixture / "STRU").read_text() + (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"] + error = max(abs(force[i][j] - REFERENCE_FORCE[i][j]) + for i in range(2) for j in range(3)) + summary = {"cases": results, "reference_eV_per_A": REFERENCE_FORCE, + "max_error_eV_per_A": error, "tolerance_eV_per_A": FORCE_TOLERANCE, + "passed": error < FORCE_TOLERANCE} + (root / "result.json").write_text(json.dumps(summary, indent=2) + "\n") + print(json.dumps(summary, indent=2)) + if not summary["passed"]: + raise SystemExit(1) + + +if __name__ == "__main__": + main() From ec4a4ca511c79eef57a7c3064942f52e596f554f Mon Sep 17 00:00:00 2001 From: Chen Chengbing <1747193328@qq.com> Date: Sat, 10 Oct 2026 14:29:36 +0800 Subject: [PATCH 2/4] test: place DeltaSpin force case in existing test category --- .../65_LCAO_DS_S4_SO_CF}/INPUT | 0 .../65_LCAO_DS_S4_SO_CF}/KPT | 0 tests/17_DS_DFTU/65_LCAO_DS_S4_SO_CF/README | 2 + .../65_LCAO_DS_S4_SO_CF}/STRU | 0 tests/17_DS_DFTU/CASES_CPU.txt | 1 + tests/17_DS_DFTU/CMakeLists.txt | 19 +++++ tests/integrate/CMakeLists.txt | 20 +---- .../fixtures/deltaspin_force/README.md | 74 ------------------- tests/integrate/test_deltaspin_force.py | 4 +- 9 files changed, 25 insertions(+), 95 deletions(-) rename tests/{integrate/fixtures/deltaspin_force => 17_DS_DFTU/65_LCAO_DS_S4_SO_CF}/INPUT (100%) rename tests/{integrate/fixtures/deltaspin_force => 17_DS_DFTU/65_LCAO_DS_S4_SO_CF}/KPT (100%) create mode 100644 tests/17_DS_DFTU/65_LCAO_DS_S4_SO_CF/README rename tests/{integrate/fixtures/deltaspin_force => 17_DS_DFTU/65_LCAO_DS_S4_SO_CF}/STRU (100%) delete mode 100644 tests/integrate/fixtures/deltaspin_force/README.md diff --git a/tests/integrate/fixtures/deltaspin_force/INPUT b/tests/17_DS_DFTU/65_LCAO_DS_S4_SO_CF/INPUT similarity index 100% rename from tests/integrate/fixtures/deltaspin_force/INPUT rename to tests/17_DS_DFTU/65_LCAO_DS_S4_SO_CF/INPUT diff --git a/tests/integrate/fixtures/deltaspin_force/KPT b/tests/17_DS_DFTU/65_LCAO_DS_S4_SO_CF/KPT similarity index 100% rename from tests/integrate/fixtures/deltaspin_force/KPT rename to tests/17_DS_DFTU/65_LCAO_DS_S4_SO_CF/KPT diff --git a/tests/17_DS_DFTU/65_LCAO_DS_S4_SO_CF/README b/tests/17_DS_DFTU/65_LCAO_DS_S4_SO_CF/README new file mode 100644 index 00000000000..7b89dc21783 --- /dev/null +++ b/tests/17_DS_DFTU/65_LCAO_DS_S4_SO_CF/README @@ -0,0 +1,2 @@ +Test LCAO DeltaSpin atomic forces with noncollinear spin (nspin=4) and SOC. +Check the DeltaSpin force contribution against an independent frozen-state finite-difference reference. diff --git a/tests/integrate/fixtures/deltaspin_force/STRU b/tests/17_DS_DFTU/65_LCAO_DS_S4_SO_CF/STRU similarity index 100% rename from tests/integrate/fixtures/deltaspin_force/STRU rename to tests/17_DS_DFTU/65_LCAO_DS_S4_SO_CF/STRU diff --git a/tests/17_DS_DFTU/CASES_CPU.txt b/tests/17_DS_DFTU/CASES_CPU.txt index 1b66080746d..0278ff913cb 100644 --- a/tests/17_DS_DFTU/CASES_CPU.txt +++ b/tests/17_DS_DFTU/CASES_CPU.txt @@ -45,6 +45,7 @@ # 26_LCAO_DS_S4_XYZ # DISABLED: Convergence / numerical stability issue with LCAO noncollinear DeltaSpin # 27_LCAO_DS_S4_Z # DISABLED: Convergence / numerical stability issue with LCAO noncollinear DeltaSpin # 28_LCAO_DS_S4_XY # DISABLED: Convergence / numerical stability issue with LCAO noncollinear DeltaSpin +# 65_LCAO_DS_S4_SO_CF # Registered separately as lcao_deltaspin_force in CTest; checks component forces. # ======================== # LCAO DFT+U + DeltaSpin tests diff --git a/tests/17_DS_DFTU/CMakeLists.txt b/tests/17_DS_DFTU/CMakeLists.txt index 4fb45bc4b38..88ddb444dc4 100644 --- a/tests/17_DS_DFTU/CMakeLists.txt +++ b/tests/17_DS_DFTU/CMakeLists.txt @@ -19,3 +19,22 @@ else() WORKING_DIRECTORY ${ABACUS_TEST_DIR}/17_DS_DFTU ) endif() + +if(ENABLE_LCAO AND ENABLE_LIBXC AND ENABLE_MPI) + find_package(Python3 REQUIRED) + add_test( + NAME lcao_deltaspin_force + COMMAND ${Python3_EXECUTABLE} ${CMAKE_CURRENT_SOURCE_DIR}/../integrate/test_deltaspin_force.py + --abacus ${ABACUS_BIN_PATH} + --work-dir ${CMAKE_CURRENT_BINARY_DIR}/65_LCAO_DS_S4_SO_CF + --device cpu + --launcher "${MPIEXEC_EXECUTABLE} ${MPIEXEC_NUMPROC_FLAG} 4" + ) + set_tests_properties(lcao_deltaspin_force PROPERTIES + LABELS "integration;lcao;deltaspin" + ENVIRONMENT "OMP_NUM_THREADS=1;OPENBLAS_NUM_THREADS=1" + PROCESSORS 4 + TIMEOUT 900 + RUN_SERIAL TRUE + ) +endif() diff --git a/tests/integrate/CMakeLists.txt b/tests/integrate/CMakeLists.txt index 5ec1b3d0002..9f737798889 100644 --- a/tests/integrate/CMakeLists.txt +++ b/tests/integrate/CMakeLists.txt @@ -14,22 +14,4 @@ else() COMMAND ${BASH} Autotest.sh -a ${ABACUS_BIN_PATH} -n 4 -j auto WORKING_DIRECTORY ${ABACUS_TEST_DIR}/integrate ) -endif() - -if(ENABLE_LCAO AND ENABLE_LIBXC AND ENABLE_MPI) - add_test( - NAME lcao_deltaspin_force - COMMAND ${Python3_EXECUTABLE} ${CMAKE_CURRENT_SOURCE_DIR}/test_deltaspin_force.py - --abacus ${ABACUS_BIN_PATH} - --work-dir ${CMAKE_CURRENT_BINARY_DIR}/deltaspin_force - --device cpu - --launcher "${MPIEXEC_EXECUTABLE} ${MPIEXEC_NUMPROC_FLAG} 4" - ) - set_tests_properties(lcao_deltaspin_force PROPERTIES - LABELS "integration;lcao;deltaspin" - ENVIRONMENT "OMP_NUM_THREADS=1;OPENBLAS_NUM_THREADS=1" - PROCESSORS 4 - TIMEOUT 900 - RUN_SERIAL TRUE - ) -endif() +endif() \ No newline at end of file diff --git a/tests/integrate/fixtures/deltaspin_force/README.md b/tests/integrate/fixtures/deltaspin_force/README.md deleted file mode 100644 index a3a930ede6e..00000000000 --- a/tests/integrate/fixtures/deltaspin_force/README.md +++ /dev/null @@ -1,74 +0,0 @@ -# LCAO DeltaSpin force normalization regression - -This periodic distorted Fe2 case checks the **DeltaSpin contribution**, printed -with `test_force 1`, rather than the net-force-shifted total atomic force. -It uses SOC (`nspin 4`), no Hubbard U, 100 Ry, a 2x2x2 k mesh, and target -moments (0,0,2.2) Bohr magnetons on both atoms. The complete input is included. - -Run from the repository root: - -```sh -python3 tests/integrate/test_deltaspin_force.py \ - --abacus /absolute/path/to/abacus --work-dir /absolute/path/to/results \ - --device cpu --launcher 'mpirun -np 4' -``` - -For a CUDA executable, `--device gpu --launcher 'mpirun -np 1'` selects -`cusolver`; the CPU test selects `scalapack_gvx`. The runner sets -`OMP_NUM_THREADS=1` and `OPENBLAS_NUM_THREADS=1`, uses a fresh calculation -directory, and requires all of: - -- An SCF-converged marker. -- Charge residual < 1e-10. -- Magnetic RMS < 1.01e-10 Bohr magnetons (allowing printed rounding). -- Absolute final unmixed energy change < 1e-9 eV. -- Each of the six DeltaSpin force components within 1e-6 eV/Angstrom of - the independent derivative reference below. - -`result.json` retains the energy, convergence data, measured component forces, -reference, maximum error and pass/fail result. The exit code is nonzero on -convergence, execution, parsing or force-comparison failure. CTest registers -`lcao_deltaspin_force` for MPI + LCAO + Libxc builds (four CPU ranks). - -## Why the reference contains a factor of two - -At fixed density matrix D and constraint field lambda, the constraint trace -contains `lambda_a D^a_mu,nu B_mu B_nu`, where B is an orbital-projector -overlap. Displacing an atom differentiates **both** B factors. -`cal_force_IJR` accumulates one factor's derivative; its Hermitian partner -contributes equally after contraction. The final factor of two is unrelated -to spin degeneracy. The Pauli density representation does not remove it. - -An independent diagnostic on upstream develop `97697c26` plus this fix held -the actual converged D and lambda fixed, recomputed overlaps at displaced -coordinates, and centrally differenced the trace. It also evaluated both -analytical product derivatives explicitly, without using the production -force-normalization loop. For Fe1 x: - -| Quantity | eV/Angstrom | -| --- | ---: | -| Explicit analytical derivative of both overlaps | -0.003514243252157 | -| Fixed production contribution | -0.003514243252156 | -| Frozen-trace central difference, h=1e-4 Bohr | -0.003514237992320 | -| Frozen-trace central difference, h=2e-4 Bohr | -0.003514245802946 | - -The other components follow this fixture's x/y and atom-exchange symmetries. -The checked matrix is recorded in `REFERENCE_FORCE` in the runner. The -1e-6 eV/Angstrom tolerance is much smaller than the missing contribution -(about 1.76e-3 eV/Angstrom). Restoring the original `nspin != 4` condition -must fail this test; the field, density and total energy are unchanged. - -## Assets and coverage boundary - -- `Fe.upf` is the existing fully relativistic repository pseudopotential. -- `Fe_gga_8au_200.0Ry_4s2p2d1f.orb` is the exact numerical basis supplied with - the reproducer, added under `tests/PP_ORB`. SHA256: - `8ff6a789b1c7636a1d8ce857edb2477aa094aa36c25cdad11fce646b852c484e`. - -This is a component regression, not an acceptance test for total forces, -magnetic forces, stress, PW, or all noncollinear orientations. In separate -full-SCF Fe2-x differences with h=0.0005 Angstrom, the fixed upstream-based -binary still showed about 0.014175 eV/Angstrom total-force error on both CPU -and GPU, despite meeting the convergence gates. That residual is unresolved -and is not claimed fixed by restoring this product-rule factor. No existing -reference or force tolerance is relaxed. diff --git a/tests/integrate/test_deltaspin_force.py b/tests/integrate/test_deltaspin_force.py index 94da3a7b4f3..10c481c6e99 100644 --- a/tests/integrate/test_deltaspin_force.py +++ b/tests/integrate/test_deltaspin_force.py @@ -14,7 +14,7 @@ NUMBER = r"[-+]?(?:\d+\.?\d*|\.\d+)(?:[Ee][-+]?\d+)?" -# Independent frozen-D/lambda energy derivative; see the fixture README. +# Independent frozen-D/lambda energy derivative; derivation and evidence: PR #8117. REFERENCE_FORCE = [[-0.003514237992, 0.003514237992, 0.0], [0.003514237992, -0.003514237992, 0.0]] FORCE_TOLERANCE = 1e-6 @@ -58,7 +58,7 @@ def main(): 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/deltaspin_force" + fixture = Path(__file__).resolve().parents[1] / "17_DS_DFTU/65_LCAO_DS_S4_SO_CF" assets = Path(__file__).resolve().parents[1] / "PP_ORB" args.work_dir.mkdir(parents=True, exist_ok=True) root = Path(tempfile.mkdtemp(prefix="deltaspin-force-", dir=str(args.work_dir.resolve()))) From 2aa8d1b10ead6803ba1646ff92612817708267a8 Mon Sep 17 00:00:00 2001 From: Chen Chengbing <1747193328@qq.com> Date: Sat, 10 Oct 2026 17:26:02 +0800 Subject: [PATCH 3/4] test: reuse scf_deltaspin4 for DeltaSpin force regression --- tests/03_NAO_multik/scf_deltaspin4/INPUT | 50 +- tests/03_NAO_multik/scf_deltaspin4/README | 49 +- tests/03_NAO_multik/scf_deltaspin4/STRU | 17 +- tests/03_NAO_multik/scf_deltaspin4/result.ref | 9 +- tests/03_NAO_multik/scf_deltaspin4/threshold | 21 +- tests/17_DS_DFTU/65_LCAO_DS_S4_SO_CF/INPUT | 38 - tests/17_DS_DFTU/65_LCAO_DS_S4_SO_CF/KPT | 4 - tests/17_DS_DFTU/65_LCAO_DS_S4_SO_CF/README | 2 - tests/17_DS_DFTU/65_LCAO_DS_S4_SO_CF/STRU | 21 - tests/17_DS_DFTU/CASES_CPU.txt | 1 - tests/17_DS_DFTU/CMakeLists.txt | 19 - tests/PP_ORB/Fe_gga_8au_200.0Ry_4s2p2d1f.orb | 1841 ----------------- tests/integrate/test_deltaspin_force.py | 97 - 13 files changed, 46 insertions(+), 2123 deletions(-) delete mode 100644 tests/17_DS_DFTU/65_LCAO_DS_S4_SO_CF/INPUT delete mode 100644 tests/17_DS_DFTU/65_LCAO_DS_S4_SO_CF/KPT delete mode 100644 tests/17_DS_DFTU/65_LCAO_DS_S4_SO_CF/README delete mode 100644 tests/17_DS_DFTU/65_LCAO_DS_S4_SO_CF/STRU delete mode 100644 tests/PP_ORB/Fe_gga_8au_200.0Ry_4s2p2d1f.orb delete mode 100644 tests/integrate/test_deltaspin_force.py diff --git a/tests/03_NAO_multik/scf_deltaspin4/INPUT b/tests/03_NAO_multik/scf_deltaspin4/INPUT index c4a56d635ff..b2d4cf467f9 100644 --- a/tests/03_NAO_multik/scf_deltaspin4/INPUT +++ b/tests/03_NAO_multik/scf_deltaspin4/INPUT @@ -1,32 +1,42 @@ INPUT_PARAMETERS suffix autotest calculation scf -basis_type lcao -ecutwfc 12 -gamma_only 0 -noncolin 1 -nspin 4 -#nbands 40 -scf_thr 1.0e-5 -scf_nmax 100 -out_chg 0 +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 0.4 -ks_solver scalapack_gvx -symmetry 0 -cal_force 1 -cal_stress 1 - -# DeltaSpin parameters +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 1 -sc_thr 5e-3 -nsc 20 +sc_thr 1e-10 +nsc 100 nsc_min 2 alpha_trial 0.01 sccut 3.0 -sc_scf_thr 1e-2 - +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 +device cpu +ks_solver scalapack_gvx pseudo_dir ../../PP_ORB orbital_dir ../../PP_ORB diff --git a/tests/03_NAO_multik/scf_deltaspin4/README b/tests/03_NAO_multik/scf_deltaspin4/README index 826554587ab..be469d8c3f8 100644 --- a/tests/03_NAO_multik/scf_deltaspin4/README +++ b/tests/03_NAO_multik/scf_deltaspin4/README @@ -1,47 +1,2 @@ -Test LCAO DeltaSpin with noncollinear spin (nspin=4), Z-only magnetization constraint, multi-k. Force and stress computed. - -## Known issue: final-step stress is not reproducible across MPI ranks (np >= 3) - -The SCF of this case never reaches scf_thr within scf_nmax=100 steps, so the -test compares the stress of the *last, non-converged* SCF step. On that -trajectory the transverse spin-density components (rho_mx, rho_my) start at -round-off level (~1e-15) and are amplified exponentially (~x1.2 per step), -because they are zero modes of the constrained problem. After ~100 steps the -amplified noise perturbs the final stress at the O(1-100) kbar level. - -The seed of the noise is the ScaLAPACK solver (scalapack_gvx / pzhegvx): -its internal global reductions are order-dependent on MPI message arrival -timing, so for np >= 3 the eigenvectors within degenerate subspaces differ -run-to-run at the 1e-16 level even for bitwise identical input. This was -verified with a standalone pzhegvx reproducible test and is a property of -the ScaLAPACK library, not of ABACUS. With OMP_NUM_THREADS > 1 the OpenMP -reductions (e.g. grid-side charge sums) provide an additional noise seed -with the same effect. np=2 with OMP_NUM_THREADS=1 is deterministic because -a two-term floating-point sum is order-independent. - -Measured totalstress deviation vs the reference (generated at np=2): -- np=2, OMP=1: deterministic, deviation 0.0 (bitwise reproducible). -- np=4, OMP=1, Debian libscalapack 2.1: deterministic, deviation 0.093, - bitwise identical before and after the SpinConstrain refactor - (3a96cd744 vs dae8f0466), i.e. the refactor did not change this result. -- np=4, OMP=1, CI toolchain ScaLAPACK: chaotic, deviation 3.124 observed. -- np=4, OMP=14 (Autotest.sh default on a 56-core host): chaotic, - deviation 166 observed. -- np=3: chaotic, deviations from 0.3 up to ~180 kbar, both before and - after the refactor. - -Therefore the per-case `threshold` file in this directory relaxes the -thresholds for this case only. NOTE that Autotest.sh exits 1 (and fails -CI) on ANY warning, so the warning thresholds, not only the fatal one, -must cover the chaotic spread: -- threshold (etot) = 1.0 eV, force_threshold = 10, stress_threshold = 500: - observed chaotic deviations are up to ~0.4 eV, ~5.3 and ~180 - respectively; anything above these still prints a WARNING for review. -- fatal_threshold = 1000: far above the chaos, but still catches - sign-flip-scale disasters (~1e5 kbar). - -Proper fixes (to be implemented later, in order of preference): -1. Make the SCF converge (or reduce scf_nmax) so the compared state is a - converged one, which is insensitive to the noise; regenerate result.ref. -2. Compare np=2 runs only (deterministic). -3. Use a deterministic diagonalization setup (e.g. ELPA) for this case. +Test LCAO DeltaSpin atomic forces with noncollinear spin (nspin=4) and SOC. +Check the total atomic force regression for the two-overlap product-rule factor. diff --git a/tests/03_NAO_multik/scf_deltaspin4/STRU b/tests/03_NAO_multik/scf_deltaspin4/STRU index 14a186c0483..e510c174666 100644 --- a/tests/03_NAO_multik/scf_deltaspin4/STRU +++ b/tests/03_NAO_multik/scf_deltaspin4/STRU @@ -1,22 +1,21 @@ ATOMIC_SPECIES -Fe 1.000 Fe.upf +Fe 55.845 Fe.upf NUMERICAL_ORBITAL Fe_gga_6au_100Ry_4s2p2d1f.orb LATTICE_CONSTANT -8.190 +1.8897261254578281 LATTICE_VECTORS -1.00 0.50 0.50 -0.50 1.00 0.50 -0.50 0.50 1.00 +2.86 0 0 +0 2.86 0 +0 0 2.86 ATOMIC_POSITIONS -Direct - +Cartesian Fe 0.0 2 -0.00 0.00 0.00 magmom 0.0 0.0 2.0 sc 0 0 1 -0.51 0.51 0.51 magmom 0.0 0.0 -2.0 sc 0 0 1 +0.00000000000000 0.00000000000000 0.00000000000000 1 1 1 magmom 0.00000000000000 0.00000000000000 3.00000000000000 sc 1 1 1 +1.57300000000000 1.28700000000000 1.43000000000000 1 1 1 magmom 2.59807621135332 0.00000000000000 1.50000000000000 sc 1 1 1 diff --git a/tests/03_NAO_multik/scf_deltaspin4/result.ref b/tests/03_NAO_multik/scf_deltaspin4/result.ref index 30b8bd85d40..688751b28de 100644 --- a/tests/03_NAO_multik/scf_deltaspin4/result.ref +++ b/tests/03_NAO_multik/scf_deltaspin4/result.ref @@ -1,4 +1,5 @@ -etotref -6782.770693326635 -etotperatomref -3391.385346663318 -totalforceref 59.195649 -totalstressref 2526.777101 +etotref -6778.9302831721670373 +etotperatomref -3389.4651415861 +totalforceref 7.902208 +totalstressref 861.017880 +totaltimeref 142.51 diff --git a/tests/03_NAO_multik/scf_deltaspin4/threshold b/tests/03_NAO_multik/scf_deltaspin4/threshold index 98e65355c22..98ab1c72f3a 100644 --- a/tests/03_NAO_multik/scf_deltaspin4/threshold +++ b/tests/03_NAO_multik/scf_deltaspin4/threshold @@ -1,20 +1 @@ -# Per-case thresholds for this test only (see README for rationale). -# -# The final-step stress of this non-converged 100-step SCF trajectory is -# chaotic across MPI ranks (np >= 3) and across OpenMP thread counts, -# due to ScaLAPACK pzhegvx run-to-run non-determinism amplified by the -# SCF. Measured totalstress deviations: 3.124 (CI, np=4, OMP=1), 166 -# (local np=4, OMP=14), up to ~180 (local np=3). etot (~0.4 eV) and -# totalforce (up to ~5.3 eV/Angstrom) are less affected but not clean. -# -# NOTE: Autotest.sh exits 1 (CI failure) on ANY warning, so the warning -# thresholds must also cover the chaotic spread. fatal_threshold is kept -# far above the chaos but still catches sign-flip-scale disasters -# (~1e5 kbar). -# -# default: threshold 1e-7, force_threshold 1e-4, stress_threshold 1e-3, -# fatal_threshold 1 -threshold 1.0 -force_threshold 10.0 -stress_threshold 500.0 -fatal_threshold 1000.0 +force_threshold 0.000001 diff --git a/tests/17_DS_DFTU/65_LCAO_DS_S4_SO_CF/INPUT b/tests/17_DS_DFTU/65_LCAO_DS_S4_SO_CF/INPUT deleted file mode 100644 index 5e2c29c279e..00000000000 --- a/tests/17_DS_DFTU/65_LCAO_DS_S4_SO_CF/INPUT +++ /dev/null @@ -1,38 +0,0 @@ -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 1 -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/17_DS_DFTU/65_LCAO_DS_S4_SO_CF/KPT b/tests/17_DS_DFTU/65_LCAO_DS_S4_SO_CF/KPT deleted file mode 100644 index 35597cecff1..00000000000 --- a/tests/17_DS_DFTU/65_LCAO_DS_S4_SO_CF/KPT +++ /dev/null @@ -1,4 +0,0 @@ -K_POINTS -0 -Monkhorst-Pack -2 2 2 0 0 0 diff --git a/tests/17_DS_DFTU/65_LCAO_DS_S4_SO_CF/README b/tests/17_DS_DFTU/65_LCAO_DS_S4_SO_CF/README deleted file mode 100644 index 7b89dc21783..00000000000 --- a/tests/17_DS_DFTU/65_LCAO_DS_S4_SO_CF/README +++ /dev/null @@ -1,2 +0,0 @@ -Test LCAO DeltaSpin atomic forces with noncollinear spin (nspin=4) and SOC. -Check the DeltaSpin force contribution against an independent frozen-state finite-difference reference. diff --git a/tests/17_DS_DFTU/65_LCAO_DS_S4_SO_CF/STRU b/tests/17_DS_DFTU/65_LCAO_DS_S4_SO_CF/STRU deleted file mode 100644 index 12617e67336..00000000000 --- a/tests/17_DS_DFTU/65_LCAO_DS_S4_SO_CF/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 1 1 1 -1.45860000000000 1.40140000000000 1.43000000000000 1 1 1 magmom 0.00000000000000 0.00000000000000 2.20000000000000 sc 1 1 1 diff --git a/tests/17_DS_DFTU/CASES_CPU.txt b/tests/17_DS_DFTU/CASES_CPU.txt index 0278ff913cb..1b66080746d 100644 --- a/tests/17_DS_DFTU/CASES_CPU.txt +++ b/tests/17_DS_DFTU/CASES_CPU.txt @@ -45,7 +45,6 @@ # 26_LCAO_DS_S4_XYZ # DISABLED: Convergence / numerical stability issue with LCAO noncollinear DeltaSpin # 27_LCAO_DS_S4_Z # DISABLED: Convergence / numerical stability issue with LCAO noncollinear DeltaSpin # 28_LCAO_DS_S4_XY # DISABLED: Convergence / numerical stability issue with LCAO noncollinear DeltaSpin -# 65_LCAO_DS_S4_SO_CF # Registered separately as lcao_deltaspin_force in CTest; checks component forces. # ======================== # LCAO DFT+U + DeltaSpin tests diff --git a/tests/17_DS_DFTU/CMakeLists.txt b/tests/17_DS_DFTU/CMakeLists.txt index 88ddb444dc4..4fb45bc4b38 100644 --- a/tests/17_DS_DFTU/CMakeLists.txt +++ b/tests/17_DS_DFTU/CMakeLists.txt @@ -19,22 +19,3 @@ else() WORKING_DIRECTORY ${ABACUS_TEST_DIR}/17_DS_DFTU ) endif() - -if(ENABLE_LCAO AND ENABLE_LIBXC AND ENABLE_MPI) - find_package(Python3 REQUIRED) - add_test( - NAME lcao_deltaspin_force - COMMAND ${Python3_EXECUTABLE} ${CMAKE_CURRENT_SOURCE_DIR}/../integrate/test_deltaspin_force.py - --abacus ${ABACUS_BIN_PATH} - --work-dir ${CMAKE_CURRENT_BINARY_DIR}/65_LCAO_DS_S4_SO_CF - --device cpu - --launcher "${MPIEXEC_EXECUTABLE} ${MPIEXEC_NUMPROC_FLAG} 4" - ) - set_tests_properties(lcao_deltaspin_force PROPERTIES - LABELS "integration;lcao;deltaspin" - ENVIRONMENT "OMP_NUM_THREADS=1;OPENBLAS_NUM_THREADS=1" - PROCESSORS 4 - TIMEOUT 900 - RUN_SERIAL TRUE - ) -endif() 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 - 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[0.003514237992, -0.003514237992, 0.0]] -FORCE_TOLERANCE = 1e-6 - - -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"]) - rms = float(last["RMS"]) - 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("#DeltaSpin FORCE#", 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 - finite = all(math.isfinite(value) for value in [energy, drho, rms, delta_energy] - + [value for row in forces for value in row]) - if not (finite and len(forces) == 2 and "#SCF IS CONVERGED#" in log - and drho < 1e-10 and rms < 1.01e-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, - "moment_rms_uB": rms, "delta_energy_eV": delta_energy, - "final_scf_row": last} - - -def main(): - parser = argparse.ArgumentParser(description=__doc__) - 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().parents[1] / "17_DS_DFTU/65_LCAO_DS_S4_SO_CF" - assets = Path(__file__).resolve().parents[1] / "PP_ORB" - args.work_dir.mkdir(parents=True, exist_ok=True) - root = Path(tempfile.mkdtemp(prefix="deltaspin-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 += "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 = {} - name = "base" - directory = root / name - directory.mkdir() - (directory / "INPUT").write_text(input_text) - structure = (fixture / "STRU").read_text() - (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"] - error = max(abs(force[i][j] - REFERENCE_FORCE[i][j]) - for i in range(2) for j in range(3)) - summary = {"cases": results, "reference_eV_per_A": REFERENCE_FORCE, - "max_error_eV_per_A": error, "tolerance_eV_per_A": FORCE_TOLERANCE, - "passed": error < FORCE_TOLERANCE} - (root / "result.json").write_text(json.dumps(summary, indent=2) + "\n") - print(json.dumps(summary, indent=2)) - if not summary["passed"]: - raise SystemExit(1) - - -if __name__ == "__main__": - main() From c1a611c31aec1652e0ca2cdfb4c387e188a99e70 Mon Sep 17 00:00:00 2001 From: Chen Chengbing <1747193328@qq.com> Date: Sat, 10 Oct 2026 22:24:46 +0800 Subject: [PATCH 4/4] test: reduce DeltaSpin regression cutoff and SCF cost --- tests/03_NAO_multik/scf_deltaspin4/INPUT | 4 ++-- tests/03_NAO_multik/scf_deltaspin4/README | 2 +- tests/03_NAO_multik/scf_deltaspin4/result.ref | 10 +++++----- 3 files changed, 8 insertions(+), 8 deletions(-) diff --git a/tests/03_NAO_multik/scf_deltaspin4/INPUT b/tests/03_NAO_multik/scf_deltaspin4/INPUT index b2d4cf467f9..8a2bb1c1a67 100644 --- a/tests/03_NAO_multik/scf_deltaspin4/INPUT +++ b/tests/03_NAO_multik/scf_deltaspin4/INPUT @@ -1,11 +1,11 @@ INPUT_PARAMETERS suffix autotest calculation scf -ecutwfc 100 +ecutwfc 12 scf_thr_type 2 scf_thr 1e-10 scf_ene_thr 1e-9 -scf_nmax 240 +scf_nmax 10 smearing_method gaussian smearing_sigma 0.01 mixing_type broyden diff --git a/tests/03_NAO_multik/scf_deltaspin4/README b/tests/03_NAO_multik/scf_deltaspin4/README index be469d8c3f8..1604616033f 100644 --- a/tests/03_NAO_multik/scf_deltaspin4/README +++ b/tests/03_NAO_multik/scf_deltaspin4/README @@ -1,2 +1,2 @@ Test LCAO DeltaSpin atomic forces with noncollinear spin (nspin=4) and SOC. -Check the total atomic force regression for the two-overlap product-rule factor. +Check the two-overlap product-rule force regression at 12 Ry with at most 10 SCF steps. diff --git a/tests/03_NAO_multik/scf_deltaspin4/result.ref b/tests/03_NAO_multik/scf_deltaspin4/result.ref index 688751b28de..4f9199988f4 100644 --- a/tests/03_NAO_multik/scf_deltaspin4/result.ref +++ b/tests/03_NAO_multik/scf_deltaspin4/result.ref @@ -1,5 +1,5 @@ -etotref -6778.9302831721670373 -etotperatomref -3389.4651415861 -totalforceref 7.902208 -totalstressref 861.017880 -totaltimeref 142.51 +etotref -6807.4629648003083275 +etotperatomref -3403.7314824002 +totalforceref 93.685868 +totalstressref 30117.121565 +totaltimeref 27.24