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/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 <algorithm>
+#include <cmath>
+#include <string>
+#include <vector>
+
+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<double> radial(nr);
+    std::vector<double> rab(nr, dr);
+    std::vector<double> 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/02_NAO_Gamma/get_wf_spin2/result.ref b/tests/02_NAO_Gamma/get_wf_spin2/result.ref
index a70ec3fa984..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 3.740717744318e+00
+wfi2s1k1_wfc_fp_power_0 3.740715713423e+00
 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 1.095467734667e+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 -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 -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 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 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 3.740717745572e+00
+wfi2s2k1_wfc_fp_power_0 3.740715714675e+00
 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 1.095467735549e+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 -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 -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 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 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_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..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
@@ -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 0.00000e00 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
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 Row 8
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- 1.14492e-16 2.08167e-17 3.81639e-17
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 Row 9
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- 2.28410e-17 2.49800e-16
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 Row 10
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 Row 11
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 Row 12
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 Row 13
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 Row 15
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 Row 16
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 Row 17
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 Row 18
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 Row 19
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 Row 20
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 Row 21
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 Row 22
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 Row 23
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 Row 24
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 Row 25
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+ 1.45535e+00 -1.33569e-16
 Row 26
  1.40881e+00
 #------------------------------------------------------------------------
@@ -95,84 +95,84 @@ Row 26
 # columns 26
 #------------------------------------------------------------------------
 Row 1
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 Row 9
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  1.44211e-03
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 Row 12
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 Row 14
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 Row 15
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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..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
@@ -6,85 +6,85 @@
 # columns 26
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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..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
@@ -6,85 +6,85 @@
 # columns 26
 #------------------------------------------------------------------------
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 Row 10
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- 1.11022e-16
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+ 2.91434e-16
 Row 11
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 Row 12
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 Row 13
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 Row 15
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 Row 16
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 Row 17
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 Row 19
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 Row 20
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 Row 23
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 Row 25
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+ 1.45535e+00 -8.18244e-17
 Row 26
  1.40881e+00
 #------------------------------------------------------------------------
@@ -95,84 +95,84 @@ Row 26
 # columns 26
 #------------------------------------------------------------------------
 Row 1
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 Row 9
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  1.44211e-03
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- -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
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- 1.28838e-06 -4.54117e-04 -2.04375e-03 -6.71044e-06 -1.23501e-03
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 Row 15
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 Row 16
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- 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
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 Row 17
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- 4.68990e-04 2.58010e-04
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 Row 18
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- 1.17979e-03
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 Row 19
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 Row 20
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 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..87d0f1da5ac 100644
--- a/tests/02_NAO_Gamma/md_out_hk_syns/result.ref
+++ b/tests/02_NAO_Gamma/md_out_hk_syns/result.ref
@@ -1,7 +1,7 @@
-etotref -196.6304442823057
-etotperatomref -98.3152221412
+etotref -196.6304531401825
+etotperatomref -98.3152265701
 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..f67dba3ed0f 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 -202.4208596977334000
+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..b8300b826da 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 -196.6218702323310
+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..986e11f4b4c 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 -195.5641766054834000
+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..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 -186.6797421072863
-etotperatomref -93.3398710536
+etotref -186.6797375125783
+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 0630d3e8cf4..481c27aa46f 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 -22413.2738640771600000
+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..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 -6242.923986554839
-etotperatomref -3121.4619932774
+etotref -6242.924101214540
+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..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 -1892.1727792423614574
-etotperatomref -1892.1727792424
+etotref -1892.1727551401680000
+etotperatomref -1892.1727551402
 totalforceref 0.000000
-totalstressref 1296.332205
+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 5ce5518ab10..2c3e07c8124 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 -1892.1017268645320000
+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..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 -204.1266232363166750
-etotperatomref -102.0633116182
+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 80d115475e5..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 -195.8787872438499562
-etotperatomref -97.9393936219
+etotref -195.8787910182904000
+etotperatomref -97.9393955091
 totalforceref 19.045494
-totalstressref 1769.241426
+totalstressref 1769.243650
 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..29dfa978449 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 -204.106281063785
+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 698669eeffd..894e364eafc 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 86c0a285611..aab7b5c97ca 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..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 -170.3619865737633
-etotperatomref -85.1809932869
+etotref -170.3619813328899
+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 68418006680..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
- -6.99425500e-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
+ -6.99425506e-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_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_pcc0d_water/result.ref b/tests/02_NAO_Gamma/scf_pcc0d_water/result.ref
index cb1d9c0a986..82044005c2c 100644
--- a/tests/02_NAO_Gamma/scf_pcc0d_water/result.ref
+++ b/tests/02_NAO_Gamma/scf_pcc0d_water/result.ref
@@ -1,5 +1,5 @@
-etotref -466.5443393467753
-etotperatomref -155.5147797823
-totalforceref 4.003482
+etotref -466.5443112510666
+etotperatomref -155.5147704170
+totalforceref 4.006502
 epccref 0.0033441637
 totaltimeref 1.44
diff --git a/tests/02_NAO_Gamma/scf_pcc2d_water/result.ref b/tests/02_NAO_Gamma/scf_pcc2d_water/result.ref
index 11f6923b1f4..5920d8ac2ff 100644
--- a/tests/02_NAO_Gamma/scf_pcc2d_water/result.ref
+++ b/tests/02_NAO_Gamma/scf_pcc2d_water/result.ref
@@ -1,5 +1,5 @@
-etotref -466.5376820791657
-etotperatomref -155.5125606931
-totalforceref 3.987612
+etotref -466.5376539839047
+etotperatomref -155.5125513280
+totalforceref 3.990694
 epccref 0.0099396021
 totaltimeref 1.45
diff --git a/tests/02_NAO_Gamma/scf_solvation/result.ref b/tests/02_NAO_Gamma/scf_solvation/result.ref
index d5196538b78..1e6cd147a8a 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 -443.7853002083373000
+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..14357db311e 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 -6354.4263158066310000
+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..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 -6304.2287463338798261
-etotperatomref -1576.0571865835
+etotref -6304.2288715910550000
+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..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 6.287829393021e-01
-wfi1s1k1_wfc_fp_power_1 8.656815076749e-01
-wfi1s1k1_wfc_fp_power_2 1.218163910570e+00
+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 5.964589050218e-01
-wfi1s1k1_wfc_fp_power_5 8.871004831082e-01
-wfi1s1k1_wfc_fp_power_6 1.452480495960e+00
+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 -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 -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 2.087019911292e-01
+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 4.556409298556e-01
-wfi1s1k1_wfc_fp_cross_4_im 5.670188055429e-01
+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 1.064003823691e+00
+wfi1s1k1_wfc_fp_cross_5_im 1.064004063425e+00
 wfi1s1k1_wfc_fp_cross_6_re 1.018375161039e+00
-wfi1s1k1_wfc_fp_cross_6_im 1.046348951211e+00
+wfi1s1k1_wfc_fp_cross_6_im 1.046349081556e+00
 wfi1s1k1_wfc_fp_cross_7_re -6.452809060783e-01
-wfi1s1k1_wfc_fp_cross_7_im 7.117112394303e-01
+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 1.892367272469e+00
-wfi1s1k2_wfc_fp_power_2 2.620869280281e+00
+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 3.462864615555e+00
-wfi1s1k2_wfc_fp_power_5 7.470414590771e-01
+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 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 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 -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 -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 -3.475636912718e-01
+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 8.162920828751e-01
+wfi1s1k3_wfc_fp_power_2 8.162921997643e-01
 wfi1s1k3_wfc_fp_power_3 4.732846130929e-01
-wfi1s1k3_wfc_fp_power_4 3.067358809891e+00
+wfi1s1k3_wfc_fp_power_4 3.067359154037e+00
 wfi1s1k3_wfc_fp_power_5 1.477067518711e-02
-wfi1s1k3_wfc_fp_power_6 1.085853750650e+00
+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 3.724667860509e-01
+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 -1.644493645010e-01
+wfi1s1k3_wfc_fp_cross_2_re -1.644495532352e-01
 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 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 6.287829393021e-01
-wfi1s2k1_wfc_fp_power_1 8.656815076749e-01
-wfi1s2k1_wfc_fp_power_2 1.218163910570e+00
+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 5.964589050218e-01
-wfi1s2k1_wfc_fp_power_5 8.871004831082e-01
-wfi1s2k1_wfc_fp_power_6 1.452480495960e+00
+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 -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 -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 2.087019911292e-01
+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 4.556409298556e-01
-wfi1s2k1_wfc_fp_cross_4_im 5.670188055429e-01
+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 1.064003823691e+00
+wfi1s2k1_wfc_fp_cross_5_im 1.064004063425e+00
 wfi1s2k1_wfc_fp_cross_6_re 1.018375161039e+00
-wfi1s2k1_wfc_fp_cross_6_im 1.046348951211e+00
+wfi1s2k1_wfc_fp_cross_6_im 1.046349081556e+00
 wfi1s2k1_wfc_fp_cross_7_re -6.452809060783e-01
-wfi1s2k1_wfc_fp_cross_7_im 7.117112394303e-01
+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 1.892367272469e+00
-wfi1s2k2_wfc_fp_power_2 2.620869280281e+00
+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 3.462864615555e+00
-wfi1s2k2_wfc_fp_power_5 7.470414590771e-01
+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 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 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 -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 -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 -3.475636912718e-01
+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 8.162920828751e-01
+wfi1s2k3_wfc_fp_power_2 8.162921997643e-01
 wfi1s2k3_wfc_fp_power_3 4.732846130929e-01
-wfi1s2k3_wfc_fp_power_4 3.067358809891e+00
+wfi1s2k3_wfc_fp_power_4 3.067359154037e+00
 wfi1s2k3_wfc_fp_power_5 1.477067518711e-02
-wfi1s2k3_wfc_fp_power_6 1.085853750650e+00
+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 3.724667860509e-01
+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 -1.644493645010e-01
+wfi1s2k3_wfc_fp_cross_2_re -1.644495532352e-01
 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 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 67d31a42111..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 6.287829393021e-01
-wfi1s1k1_wfc_fp_power_1 8.656815076749e-01
-wfi1s1k1_wfc_fp_power_2 1.218163910570e+00
+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 5.964589050218e-01
-wfi1s1k1_wfc_fp_power_5 8.871004831082e-01
-wfi1s1k1_wfc_fp_power_6 1.452480495960e+00
+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 -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 -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 2.087019911292e-01
+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 4.556409298556e-01
-wfi1s1k1_wfc_fp_cross_4_im 5.670188055429e-01
+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 1.064003823691e+00
+wfi1s1k1_wfc_fp_cross_5_im 1.064004063425e+00
 wfi1s1k1_wfc_fp_cross_6_re 1.018375161039e+00
-wfi1s1k1_wfc_fp_cross_6_im 1.046348951211e+00
+wfi1s1k1_wfc_fp_cross_6_im 1.046349081556e+00
 wfi1s1k1_wfc_fp_cross_7_re -6.452809060783e-01
-wfi1s1k1_wfc_fp_cross_7_im 7.117112394303e-01
+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 1.892447455660e+00
-wfi1s1k2_wfc_fp_power_2 2.620917338028e+00
+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 3.462566167410e+00
-wfi1s1k2_wfc_fp_power_5 7.471471150927e-01
+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 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 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 -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 -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 -3.476263903787e-01
+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 8.161217917512e-01
+wfi1s1k3_wfc_fp_power_2 8.161219086944e-01
 wfi1s1k3_wfc_fp_power_3 4.732922193181e-01
-wfi1s1k3_wfc_fp_power_4 3.067012264364e+00
+wfi1s1k3_wfc_fp_power_4 3.067012608495e+00
 wfi1s1k3_wfc_fp_power_5 1.478751293853e-02
-wfi1s1k3_wfc_fp_power_6 1.086016820504e+00
+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 3.724051952893e-01
+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 -1.644679173365e-01
+wfi1s1k3_wfc_fp_cross_2_re -1.644681060589e-01
 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 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 6.287829393021e-01
-wfi1s2k1_wfc_fp_power_1 8.656815076749e-01
-wfi1s2k1_wfc_fp_power_2 1.218163910570e+00
+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 5.964589050218e-01
-wfi1s2k1_wfc_fp_power_5 8.871004831082e-01
-wfi1s2k1_wfc_fp_power_6 1.452480495960e+00
+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 -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 -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 2.087019911292e-01
+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 4.556409298556e-01
-wfi1s2k1_wfc_fp_cross_4_im 5.670188055429e-01
+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 1.064003823691e+00
+wfi1s2k1_wfc_fp_cross_5_im 1.064004063425e+00
 wfi1s2k1_wfc_fp_cross_6_re 1.018375161039e+00
-wfi1s2k1_wfc_fp_cross_6_im 1.046348951211e+00
+wfi1s2k1_wfc_fp_cross_6_im 1.046349081556e+00
 wfi1s2k1_wfc_fp_cross_7_re -6.452809060783e-01
-wfi1s2k1_wfc_fp_cross_7_im 7.117112394303e-01
+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 1.892447455660e+00
-wfi1s2k2_wfc_fp_power_2 2.620917338028e+00
+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 3.462566167410e+00
-wfi1s2k2_wfc_fp_power_5 7.471471150928e-01
+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 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 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 -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 -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 -3.476263903786e-01
+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 8.161217917512e-01
+wfi1s2k3_wfc_fp_power_2 8.161219086944e-01
 wfi1s2k3_wfc_fp_power_3 4.732922193181e-01
-wfi1s2k3_wfc_fp_power_4 3.067012264364e+00
+wfi1s2k3_wfc_fp_power_4 3.067012608495e+00
 wfi1s2k3_wfc_fp_power_5 1.478751293853e-02
-wfi1s2k3_wfc_fp_power_6 1.086016820504e+00
+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 3.724051952893e-01
+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 -1.644679173365e-01
+wfi1s2k3_wfc_fp_cross_2_re -1.644681060589e-01
 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 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_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..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 -204.12922883082
-etotperatomref -102.0646144154
+etotref -204.12923044253
+etotperatomref -102.0646152213
 totalforceref 2.248078
-totalstressref 1441.592005
+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 08e971ac8e3..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 -196.6232944871748
-etotperatomref -98.3116472436
+etotref -196.6232972515186
+etotperatomref -98.3116486258
 totalforceref 0.975500
-totalstressref 1500.928040
+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 488b38a5901..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
@@ -3,74 +3,74 @@
 8 (number of bands)
 26 (number of orbitals)
 1 (band)
--3.2919486980874185233503226e-01 (Ry)
+-3.2919492900000000000000000e-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 
+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)
+5.7822451300000000000000000e-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 
+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 
+5.7991127700000000000000000e-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
+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 
+5.8531810700000000000000000e-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
+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)
+7.5538028500000000000000000e-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 
+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)
+7.5881708000000000000000000e-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 
+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)
+7.5971346500000000000000000e-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 
+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)
+8.7307801100000000000000000e-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 
+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..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  -3.20074324  -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 f4779ab1e67..8d5c9482265 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..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 -50.22627762925340
-etotperatomref -25.1131388146
+etotref -50.22627790187200
+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..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 -211.2397444366993
+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 f06051ffa44..128e5c11a24 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 -211.4664323472825000
+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..2733b6fcb72 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 -4135.1845650895660000
+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..cb3919f30e6 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 -4135.3577590181130000
+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..40a2e18a53b 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 -4136.3093000956190000
+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..95bd950e9d9 100644
--- a/tests/03_NAO_multik/relax_cell_vdw4_d4/result.ref
+++ b/tests/03_NAO_multik/relax_cell_vdw4_d4/result.ref
@@ -1,5 +1,5 @@
-etotref -4136.3779559087188318
-etotperatomref -2068.1889779544
+etotref -4136.3778494934500000
+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..62e8fd73bc7 100644
--- a/tests/03_NAO_multik/relax_cell_vdw4_d4s/result.ref
+++ b/tests/03_NAO_multik/relax_cell_vdw4_d4s/result.ref
@@ -1,5 +1,5 @@
-etotref -4136.3692216877407191
-etotperatomref -2068.1846108439
+etotref -4136.3691152726010000
+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..ee2262c433a 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 -211.0812632204558000
+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..f3640f357f2 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 -211.4490876846097000
+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..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 -6267.4651896196382950
-etotperatomref -3133.7325948098
+etotref -6267.4651674420470000
+etotperatomref -3133.7325837210
 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..1d18434a3bb 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 -4883.8847047255100000
+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..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 -6789.4013179079911424
-etotperatomref -3394.7006589540
-totalforceref 67.888296
-totalstressref 6225.500296
+etotref -6789.4010562745340000
+etotperatomref -3394.7005281373
+totalforceref 67.887510
+totalstressref 6225.544739
 totaltimeref 2.43
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
diff --git a/tests/03_NAO_multik/scf_eadd/result.ref b/tests/03_NAO_multik/scf_eadd/result.ref
index 784c37fad74..0542dd5c6d8 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 -193.6447460162247000
+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..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 -193.9556401395359444
-etotperatomref -96.9778200698
+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 5e2e140e6ea..c7bebb00412 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 -1889.1752567621820000
+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..df47b1a3ba8 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 -1889.0746599206550000
+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..d7fc08c4f23 100644
--- a/tests/03_NAO_multik/scf_gga_grad2_spin4/result.ref
+++ b/tests/03_NAO_multik/scf_gga_grad2_spin4/result.ref
@@ -1,5 +1,5 @@
-etotref -6267.5006966712917347
-etotperatomref -3133.7503483356
+etotref -6267.5006750326140000
+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..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 -5069.1660720303607377
-etotperatomref -2534.5830360152
-totalforceref 89.291634
-totalstressref 2011.565088
+etotref -5069.1663422927500000
+etotperatomref -2534.5831711464
+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 6f3f4832dd1..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 -168.5895316605353003
+etotref -168.5895318090229000
 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..774085db0f5 100644
--- a/tests/03_NAO_multik/scf_out_chg_pot1/result.ref
+++ b/tests/03_NAO_multik/scf_out_chg_pot1/result.ref
@@ -1,7 +1,7 @@
-etotref -5064.4714132185081326
-etotperatomref -2532.2357066093
-totalforceref 812.960394
-totalstressref 54550.561002
+etotref -5064.4717857305730000
+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..8e29fe90f89 100644
--- a/tests/03_NAO_multik/scf_out_chg_tau/result.ref
+++ b/tests/03_NAO_multik/scf_out_chg_tau/result.ref
@@ -1,7 +1,7 @@
-etotref -196.4521105421517859
-etotperatomref -98.2260552711
+etotref -196.4521135916975000
+etotperatomref -98.2260567958
 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
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- 3.08620524079e-02 2.79664526175e-02 2.79664526175e-02 3.08620524079e-02 3.60058531033e-02 4.46752712878e-02
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- 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
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- 7.22668367439e-02 5.41592621661e-02 3.18367211069e-02 1.45718308971e-02 7.66628780847e-03 1.55211868757e-02
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- 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
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- 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 3.72214469881e-02
- 4.30758146535e-02 5.41592621661e-02 9.32039362341e-02 1.55844281554e-01 1.78863090053e-01 1.55844281554e-01
- 9.32039362341e-02 5.41592621661e-02 4.30758146535e-02 3.54156347447e-02 3.30827615217e-02 3.00038356153e-02
- 3.00038356153e-02 3.30827615217e-02 3.54156347447e-02
- 5.01876788897e-02 7.22668367439e-02 9.32039362341e-02 9.58263801583e-02 9.58263801583e-02 9.32039362341e-02
- 7.22668367439e-02 5.01876788897e-02 3.49273913093e-02 2.55137286753e-02 1.86408380774e-02 1.63178959213e-02
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- 5.01876788897e-02 3.55022456672e-02 2.14983233332e-02 1.24891306807e-02 8.27428669466e-03 8.27428669466e-03
- 1.24891306807e-02 2.14983233332e-02 3.55022456672e-02
- 4.30758146535e-02 3.18367211069e-02 1.22185262764e-02 1.22185262764e-02 3.18367211069e-02 4.30758146535e-02
- 3.49273913093e-02 2.14983233332e-02 9.78995536003e-03 4.02221833331e-03 2.15070114075e-03 4.02221833331e-03
- 9.78995536003e-03 2.14983233332e-02 3.49273913093e-02
- 3.16546517690e-02 1.45718308971e-02 5.85084407671e-04 1.45718308971e-02 3.16546517690e-02 3.54156347447e-02
- 2.55137286753e-02 1.24891306807e-02 4.02221833331e-03 5.43062651502e-04 5.43062651502e-04 4.02221833331e-03
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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
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 Row 3
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 Row 4
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+ (-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
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- (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)
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+ (-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
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- (-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
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- (-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
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- (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)
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 Row 2
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- (-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)
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 Row 3
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 Row 4
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 Row 5
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+ (-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)
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 Row 8
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- (-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)
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 Row 9
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- (-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)
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+ (-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
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- (-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)
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+ (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
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- (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
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- (-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)
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 Row 3
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 Row 4
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 Row 5
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 Row 8
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 Row 9
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+ (-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
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- (-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
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- (-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)
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+ (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
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- (-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
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 Row 2
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 Row 3
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 Row 4
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 Row 8
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 Row 11
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 Row 12
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 Row 13
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+ (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)
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+ (-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)
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 Row 3
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 Row 5
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 Row 8
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- (-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)
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 Row 9
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+ (-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
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 Row 11
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+ (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
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- (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)
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 Row 13
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+ (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)
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 Row 2
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- (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)
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 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..22cbf9875f9 100644
--- a/tests/03_NAO_multik/scf_out_dmr_dmk/result.ref
+++ b/tests/03_NAO_multik/scf_out_dmr_dmk/result.ref
@@ -1,5 +1,5 @@
-etotref -3461.88590513654
-etotperatomref -3461.8859051365
+etotref -3461.87813585174
+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..28a37ff34ae 100644
--- a/tests/03_NAO_multik/scf_out_dos_spin2/result.ref
+++ b/tests/03_NAO_multik/scf_out_dos_spin2/result.ref
@@ -1,5 +1,5 @@
-etotref -6270.25051288218
-etotperatomref -3135.1252564411
+etotref -6270.25021715357
+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..32782a21520 100644
--- a/tests/03_NAO_multik/scf_out_dos_spin4/result.ref
+++ b/tests/03_NAO_multik/scf_out_dos_spin4/result.ref
@@ -1,5 +1,5 @@
-etotref -1964.0663947983236994
-etotperatomref -982.0331973992
+etotref -1964.0663639835820000
+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
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- 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
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- 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
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+ 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
+ 1.389e-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
+ 5.055e-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
+ 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
+ 1.891e-04 2.284e-04 1.426e-04 9.923e-05 0.000e+00 0.000e+00
+ 6.034e-05 0.000e+00 0.000e+00 9.923e-05 1.426e-04 2.284e-04
+ 0.000e+00 1.665e-04 0.000e+00 0.000e+00 4.765e-05 6.034e-05
+ 4.635e-06 6.034e-05 4.765e-05 0.000e+00 0.000e+00 1.665e-04
+ 1.891e-04 2.284e-04 1.426e-04 9.923e-05 0.000e+00 0.000e+00
+ 6.034e-05 0.000e+00 0.000e+00 9.923e-05 1.426e-04 2.284e-04
+ 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
+ 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
+ 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
+ 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
+ 1.786e-02 1.026e-01 5.485e-03 4.604e-03 4.515e-07 2.905e-03
+ 2.184e-04 2.905e-03 4.515e-07 4.604e-03 5.485e-03 1.026e-01
+ 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
+ 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
+ 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
+ 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
+ 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
+ 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..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 -146.1249994660216
-etotperatomref -146.1249994660
+etotref -146.1249932289959
+etotperatomref -146.1249932290
 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 84cdba91759..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
@@ -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
@@ -212,14 +212,14 @@
 
  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
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..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 -173.9710010148657
-etotperatomref -86.9855005074
+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/hrs1_nao.csr.ref b/tests/03_NAO_multik/scf_out_hsr_spin2/hrs1_nao.csr.ref
index f6c84569230..fc53d6f3797 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 c0d22344976..f77eec252f7 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..125437eb2f0 100644
--- a/tests/03_NAO_multik/scf_out_hsr_spin2/result.ref
+++ b/tests/03_NAO_multik/scf_out_hsr_spin2/result.ref
@@ -1,5 +1,5 @@
-etotref -173.9710010148657
-etotperatomref -86.9855005074
+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_spin4/hrs1_nao.csr.ref b/tests/03_NAO_multik/scf_out_hsr_spin4/hrs1_nao.csr.ref
index 53e9c725198..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
@@ -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
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..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 -193.9556401395348
-etotperatomref -96.9778200698
+etotref -193.9556415144184
+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 d4514e5a7e6..cd0c1bcc3d2 100644
--- a/tests/03_NAO_multik/scf_out_mul_spin2/result.ref
+++ b/tests/03_NAO_multik/scf_out_mul_spin2/result.ref
@@ -1,7 +1,7 @@
-etotref -6335.8830315768318542
-etotperatomref -3167.9415157884
+etotref -6335.8834851632480000
+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..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 -4230.54831420252
-etotperatomref -2115.2741571013
+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 47b3175fa83..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
@@ -1,168 +1,24 @@
 2 (index of k points)
-0.4999999999999983901766143 0 0
+0.5000000000000000000000000 0 0
 4 (number of bands)
 10 (number of orbitals)
 1 (band)
--7.4754735561152663159134590e-01 (Ry)
+-7.4754735800000000000000000e-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 
+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)
+4.4387262700000000000000000e-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 
+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)
+7.9421224200000000000000000e-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 
+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)
+2.0320125200000000000000000e+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)
--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 
+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..0377d1e22e5 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 -211.6088923418504000
+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..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 -196.6219104988160
-etotperatomref -98.3109552494
+etotref -196.6219115052224
+etotperatomref -98.3109557526
 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..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 -260.6918596864402
-etotperatomref -130.3459298432
+etotref -260.6918605159674
+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 2d65aa2c6df..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 -414.6364868675678963
-etotperatomref -138.2121622892
-totalforceref 808.357381
+etotref -414.6365269988578000
+etotperatomref -138.2121756663
+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 5b721c12b46..7f5577fd342 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 -414.5700298263274000
+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..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 -23542.3282006428744353
-etotperatomref -1569.4885467095
-totalforceref 685.072329
-totalstressref 829.696556
+etotref -23542.3289835284300000
+etotperatomref -1569.4885989019
+totalforceref 685.072445
+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 ca69bddb25b..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 -3376.2723454300949015
-etotperatomref -1688.1361727150
-totalforceref 36.032716
-totalstressref 12211.003182
+etotref -3376.2724195839870000
+etotperatomref -1688.1362097920
+totalforceref 36.033672
+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 dfb3f5b4932..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 -5909.5419790928954171
-etotperatomref -1969.8473263643
-totalforceref 955.111630
-totalstressref 46844.260877
+etotref -5909.5420458534700000
+etotperatomref -1969.8473486178
+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 a762a4c4ab2..63e4d10fa47 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 -7661.7031939675090000
+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..1f00755d875 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 -6789.2817324485940000
+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..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 -447.1929645418527457
-etotperatomref -149.0643215140
-totalforceref 11.861382
+etotref -447.1929972210643000
+etotperatomref -149.0643324070
+totalforceref 11.859330
 totalstressref 40.060404
 totaltimeref 1.49
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 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 7.2107890104e-07 1.1945264266e-04
+2.4049797032e-02 9.0534178503e-03 4.1353051803e-01 7.6243598584e-08 1.0850406734e-03
+8.5129373380e-03 2.6137874323e-06 2.3615760670e-03 6.7179031525e-03 6.4628270727e-06
+2.8515439786e-03 7.4067280152e-05 1.8547996963e-06 1.8685696660e-02 1.1546954703e-02
+4.1059383480e-01 1.0508242989e-05 2.0026414555e-03 5.0069936802e-03 4.5255783501e-06
+3.1904695199e-04 6.5641412277e-03 6.4629453133e-06 2.5762247539e-03 6.2136578048e-04
+2.3450104732e-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 3.6789407726e-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 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
+2.4556284209e-05 1.3132013087e-05 2.6969529589e-05 6.3651794916e-01 3.8379303257e-03
+1.6110581304e-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 4.1990382723e-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 
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 0.00000000e+00 (Occupations)
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 8 (band)
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 0.00000000e+00 (Occupations)
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 9 (band)
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 0.00000000e+00 (Occupations)
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 10 (band)
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 0.00000000e+00 (Occupations)
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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..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 18.6691608970
-etotperatomref 9.3345804485
+etotref 18.6691468568
+etotperatomref 9.3345734284
 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..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 -194.2795836013149
-etotperatomref -97.1397918007
+etotref -194.2795908316386
+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 806dccec0a9..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 -194.7659294665949
-etotperatomref -97.3829647333
+etotref -194.7659368091757
+etotperatomref -97.3829684046
 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
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 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
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 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 -429.6734358974256
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 totaltimeref 0.72
diff --git a/tests/08_RI/relax_cell_hse_multik/result.ref b/tests/08_RI/relax_cell_hse_multik/result.ref
index cb786101f30..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 -463.4160767981939557
-etotperatomref -154.4720255994
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 totaltimeref 5.46
diff --git a/tests/08_RI/relax_hse_gamma/result.ref b/tests/08_RI/relax_hse_gamma/result.ref
index 8787b747da6..a6e61ddc8e5 100644
--- a/tests/08_RI/relax_hse_gamma/result.ref
+++ b/tests/08_RI/relax_hse_gamma/result.ref
@@ -1,3 +1,3 @@
-etotref -461.1879847890294
-etotperatomref -153.7293282630
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 totaltimeref 3.20
diff --git a/tests/08_RI/rpa_scf_gamma/result.ref b/tests/08_RI/rpa_scf_gamma/result.ref
index c5d9f6e5c10..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 -422.0200274432613
-etotperatomref -140.6733424811
-Etot_without_rpa  -15.238164146732807
+etotref -422.0200180556030
+etotperatomref -140.6733393519
+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/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..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 -184.269104701654
-etotperatomref -92.1345523508
+etotref -184.269099002026
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 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..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 -175.901848537778
-etotperatomref -87.9509242689
+etotref -175.901841873703
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 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..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 -193.395458237598
-etotperatomref -96.6977291188
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 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..3906ad67537 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 -428.9943139416827000
+etotperatomref -142.9981046472
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 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
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 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..77a6eb70639 100644
--- a/tests/08_RI/scf_hse_soc_symm_multik/result.ref
+++ b/tests/08_RI/scf_hse_soc_symm_multik/result.ref
@@ -1,7 +1,7 @@
-etotref -2926.9134396250428836
-etotperatomref -2926.9134396250
+etotref -2926.9137297333890000
+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..fe7c3904e05 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 -448.7146501311134000
+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..65acc224aeb 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 -448.3614427203561000
+etotperatomref -149.4538142401
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 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
--5.2785971963103617e-01	-1.4363799863329099e+01
--4.8295318207449711e-01	-1.3141830286889242e+01
--4.4109028512268578e-01	-1.2002682420226311e+01
--3.8127652643244836e-01	-1.0375066546257820e+01
--5.2260846135593475e-01	-1.4220905794907038e+01
--5.4853854773629107e-01	-1.4926499643717120e+01
--5.5257406593918490e-01	-1.5036311727601273e+01
--5.5233558447302800e-01	-1.5029822313987017e+01
--4.0062687843585221e-01	-1.0901616637361835e+01
--4.0029015672062684e-01	-1.0892453969427038e+01
+-4.9168189070158647e-01	-1.3379350633909587e+01
+-5.2861459217786222e-01	-1.4384340999130311e+01
+-5.2785965148593628e-01	-1.4363798009005802e+01
+-4.8295318556210781e-01	-1.3141830381791998e+01
+-4.4109031460350218e-01	-1.2002683222440481e+01
+-3.8127794407100990e-01	-1.0375105122182102e+01
+-5.2260846247527237e-01	-1.4220905825365778e+01
+-5.4853857248428928e-01	-1.4926500317144699e+01
+-5.5257407530154801e-01	-1.5036311982364243e+01
+-5.5233558154825657e-01	-1.5029822234399903e+01
+-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..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 -71.3220409344063597
-etotperatomref -14.2644081869
+etotref -71.3220313209193500
+etotperatomref -14.2644062642
 totalforceref 1496.478092
 totalstressref 586.394321
-deepks_desc 8.013102
-deepks_dm_eig 29.486510206006674
+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 09362d36184..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 -466.9135700832522957
-etotperatomref -155.6378566944
+etotref -466.9135645951400000
+etotperatomref -155.6378548650
 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..922186d712d 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 32.817500647640310
 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 0011e82345e..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 -74.3929603578140330
-etotperatomref -14.8785920716
+etotref -74.3929502908830900
+etotperatomref -14.8785900582
 totalforceref 1495.624085
 totalstressref 574.328064
 totaldosref 12
-deepks_desc 8.065871
-deepks_dm_eig 29.64256652892439
+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 ccecb2b1e23..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 -469.5735878127421188
-etotperatomref -156.5245292709
+etotref -469.5735820644461000
+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 10.579186769750770
 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 606b6157f17..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 -194.4565641548485360
-etotperatomref -97.2282820774
+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 d868fb5c360..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 -212.4085615708367527
-etotperatomref -106.2042807854
+etotref -212.4085633339576000
+etotperatomref -106.2042816670
 totalforceref 0.000004
 totalstressref 653.923971
 deepks_desc 7.027650
-deepks_dm_eig 19.453201097693338
+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 a7f927b3362..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 -466.0446462495311835
-etotperatomref -155.3482154165
+etotref -466.0446495401104000
+etotperatomref -155.3482165134
 totalforceref 3.208470
 totalstressref 7.696580
 deepks_desc 2.332665
 deepks_dm_eig 10.834969589334802
-deepks_e_label 17.12681871409799
+deepks_e_label 17.12681883502450
 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 19.316847360237030
 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 ea65672cbb9..fc250c92051 100644
--- a/tests/09_DeePKS/10_NO_KP_deepks_basic/result.ref
+++ b/tests/09_DeePKS/10_NO_KP_deepks_basic/result.ref
@@ -1,15 +1,15 @@
-etotref -1240.6627544239927374
-etotperatomref -137.8514171582
-totalforceref 2528.029706
+etotref -1240.6627385196810000
+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 60.043414401066630
+deepks_e_label 45.59349834604886
 deepks_edelta 0.32380356114876463
-deepks_f_label 49.162313337362555
+deepks_f_label 49.162310872875030
 deepks_fdelta 0.05545161922345462
-deepks_s_label 31.409951480863008
+deepks_s_label 31.409952819834900
 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..3b5a43c15a5 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 35.252881840748610
 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..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 -463.051201075849
-etotperatomref -154.3504003586
+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 0.14113101668748954
+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 6c8900b010d..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
@@ -1,10 +1,10 @@
-etotref -466.0446462495312
-etotperatomref -155.3482154165
+etotref -466.0446495401100
+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 177.06862542485490
 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 513d25c3a17..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 -466.0446462495314
-etotperatomref -155.3482154165
+etotref -466.0446495401100
+etotperatomref -155.3482165134
 deepks_desc 2.332665
 deepks_dm_eig 10.83496958933481
-deepks_e_label 17.126818714097997
+deepks_e_label 17.126818835024490
 deepks_edelta 0.098212748390754
-deepks_h_label 49.200817999369605
+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 439c16c85c7..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
@@ -1,10 +1,10 @@
-etotref -466.0446462495312
-etotperatomref -155.3482154165
+etotref -466.0446495401100
+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 354.13725084970970
 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 a3e62558020..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
@@ -1,10 +1,10 @@
-etotref -466.0446462495314
-etotperatomref -155.3482154165
+etotref -466.0446495401100
+etotperatomref -155.3482165134
 deepks_desc 2.332665
 deepks_dm_eig 10.8349695893348
-deepks_e_label 17.126818714097997
+deepks_e_label 17.126818835024490
 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
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+ 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/21_NO_GO_deepks_vdelta_r_1/result.ref b/tests/09_DeePKS/21_NO_GO_deepks_vdelta_r_1/result.ref
index c5317c7f6ea..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 -466.0446462495313
-etotperatomref -155.3482154165
+etotref -466.0446495401100
+etotperatomref -155.3482165134
 deepks_desc 2.332665
 deepks_dm_eig 10.834969589334802
-deepks_e_label 17.126818714097993
+deepks_e_label 17.126818835024490
 deepks_edelta 0.098212748390754
 deepks_hr_label_pass 0
 deepks_vdelta_r_pass 0
-deepks_vdrp 177.06863334804484
+deepks_vdrp 177.06862542485490
 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..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
@@ -1,8 +1,8 @@
-etotref -466.0446462495312
-etotperatomref -155.3482154165
+etotref -466.0446495401100
+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 -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/23_NO_KP_deepks_vdelta_r_1/result.ref b/tests/09_DeePKS/23_NO_KP_deepks_vdelta_r_1/result.ref
index ddc612b63b5..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 -466.0446462495316
-etotperatomref -155.3482154165
+etotref -466.0446495401100
+etotperatomref -155.3482165134
 deepks_desc 2.332665
 deepks_dm_eig 10.834969589334799
-deepks_e_label 17.126818714098004
+deepks_e_label 17.126818835024490
 deepks_edelta 0.098212748390754
 deepks_hr_label_pass 0
 deepks_vdelta_r_pass 0
-deepks_vdrp 177.06863334804507
+deepks_vdrp 177.06862542485490
 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
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+ -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..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
@@ -1,8 +1,8 @@
-etotref -466.0446462495309
-etotperatomref -155.3482154165
+etotref -466.0446495401100
+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..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 -466.0484517111886476
-etotperatomref -155.3494839037
+etotref -466.0484549389178000
+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 49.127076769703350
 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 0.0685176156886440
 deepks_sdelta 0.0
-deepks_fpre 19.76435178091281
-deepks_spre 19.443248212581167
-deepks_e_label_elec 85.389836665688163
+deepks_fpre 19.76435149281616
+deepks_spre 19.443247738554480
+deepks_e_label_elec 85.389837094014270
 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 246.793639815507900
+deepks_vdelta_elec 3.4234691789854790
+deepks_vdp_elec 885.47600802207520
+deepks_f_label_elec 0.06675975268384216
+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 18126c5c76c..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 -466.0484517111883065
-etotperatomref -155.3494839037
+etotref -466.0484549389174000
+etotperatomref -155.3494849796
 totalforceref 3.432943
 totalstressref 7.674750
-deepks_e_label 17.126958562184324
+deepks_e_label 17.126958680801140
 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 177.00657290924990
+deepks_f_label 0.06675975268385211
 deepks_fdelta 0.0
-deepks_s_label 0.0685171038282289
+deepks_s_label 0.0685176156886330
 deepks_sdelta 0.0
-deepks_fpre 19.76435178091281
-deepks_spre 19.443248212581175
-deepks_e_label_elec 85.389836665688150
+deepks_fpre 19.76435149281615
+deepks_spre 19.443247738554470
+deepks_e_label_elec 85.389837094014300
 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 246.79363981550790
+deepks_vdelta_elec 3.4234691789854810
+deepks_vdp_elec 885.47600802207520
+deepks_f_label_elec 0.06675975268385211
+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 60eb49e9969..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 -412.2285165857047673
-etotperatomref -137.4095055286
+etotref -412.2285018252463000
+etotperatomref -137.4095006084
 totalforceref 917.747803
 totalstressref 809.033483
 deepks_atom 78.52659416697861
 deepks_box 45.0
-deepks_energy -15.149113135750358
+deepks_energy -15.149112593313710
 deepks_force -2.220446049250313e-16
-deepks_stress 4.843095283863953
+deepks_stress 4.843095014203347
 deepks_orbital 0.4597234159266912
-deepks_hamiltonian -1.0544365915456124
+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 12923ac5ce7..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
@@ -1,12 +1,12 @@
-etotref -412.2285165857051652
-etotperatomref -137.4095055286
+etotref -412.2285018252463000
+etotperatomref -137.4095006084
 totalforceref 917.747803
 totalstressref 809.033483
 deepks_atom 78.52659416697861
 deepks_box 45.0
-deepks_energy -15.149113135750373
+deepks_energy -15.149112593313710
 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..6da35630be8 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 -211.1201475490805000
+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/12_NAO_Gamma_GPU/001_NO_BiSeCuO_GPU/result.ref b/tests/12_NAO_Gamma_GPU/001_NO_BiSeCuO_GPU/result.ref
index 6aeed1c2520..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
@@ -1,5 +1,5 @@
-etotref -15010.5138522188426577
-etotperatomref -1876.3142315274
+etotref -15010.5139982232300000
+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..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 -466.4707274464855118
-etotperatomref -155.4902424822
+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 66d77b9b62a..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 -29.8971789774787098
+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 702b51c84f4..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 -29.7733318630435235
+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 7e7d1d2ac49..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 -29.7733486676083210
+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 206c2d5097e..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 -196.6221723701324322
-etotperatomref -98.3110861851
+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 1a9c186e92b..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
@@ -1,5 +1,5 @@
-etotref -200.9596900406574775
-etotperatomref -100.4798450203
+etotref -200.9596887946762000
+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..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
@@ -1,5 +1,5 @@
-etotref -200.9596872554638480
-etotperatomref -100.4798436277
+etotref -200.9596860094816000
+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..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 -196.6221677973298654
-etotperatomref -98.3110838987
+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 b5172142464..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 -197.1470579143303610
-etotperatomref -98.5735289572
+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 4ba15bc604a..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
@@ -1,5 +1,5 @@
-etotref -202.0113293338656604
-etotperatomref -101.0056646669
+etotref -202.0113298889170000
+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..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
@@ -1,5 +1,5 @@
-etotref -202.0113267424063963
-etotperatomref -101.0056633712
+etotref -202.0113272974585000
+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..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
@@ -1,5 +1,5 @@
-etotref -197.1470535849873045
-etotperatomref -98.5735267925
+etotref -197.1470558347231000
+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..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
@@ -1,5 +1,5 @@
-etotref -15010.5138522188190109
-etotperatomref -1876.3142315274
+etotref -15010.5139982232400000
+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..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
@@ -1,5 +1,5 @@
-etotref -200.9596872554589311
-etotperatomref -100.4798436277
+etotref -200.9596860094819000
+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..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
@@ -1,5 +1,5 @@
-etotref -197.1470535849854855
-etotperatomref -98.5735267925
+etotref -197.1470558347229000
+etotperatomref -98.5735279174
 totalforceref 0.000000
 totalstressref 1377.912414
 pointgroupref T_d
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 
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+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 
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-4.1059371287e-01 1.0518947039e-05 2.0025618623e-03 5.0072529498e-03 4.5336636824e-06 
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+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 
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+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 
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+1.0276743126e-03 6.6002886306e-02 3.2860482696e-04 8.4197612364e-03 3.4694185400e-03
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+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 
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+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
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+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 
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+1.0077715105e-05 1.1828854219e-03 1.6453331700e-01 2.3320409245e-04 1.7959969056e-05
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+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 
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+9.8666670088e-02 1.1656518985e-02 8.5216242340e-04 7.7101178400e-03 9.9362664003e-01
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+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 
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+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 
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+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 
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+6.0584573025e-02 1.2710721285e-02 1.4913817050e+00 7.1935525054e-06 2.9201081715e-03
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+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..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 -194.2795836013149
-etotperatomref -97.1397918007
+etotref -194.2795908316386
+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 806dccec0a9..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 -194.7659294665949
-etotperatomref -97.3829647333
+etotref -194.7659368091754
+etotperatomref -97.3829684046
 Compareefield_1_txt_pass 0
 Compareefield_2_txt_pass 0
 Compareefield_3_txt_pass 0