From 83d0d346f2fe504d4d925b4891ccaeb27c994027 Mon Sep 17 00:00:00 2001 From: hongriTianqi Date: Wed, 17 Jan 2024 12:26:28 +0800 Subject: [PATCH 1/2] fix phase --- source/module_hamilt_lcao/module_deltaspin/cal_mw.cpp | 2 +- source/module_io/mulliken_charge.cpp | 2 +- 2 files changed, 2 insertions(+), 2 deletions(-) diff --git a/source/module_hamilt_lcao/module_deltaspin/cal_mw.cpp b/source/module_hamilt_lcao/module_deltaspin/cal_mw.cpp index 3d85150b22..7ee0394d4d 100644 --- a/source/module_hamilt_lcao/module_deltaspin/cal_mw.cpp +++ b/source/module_hamilt_lcao/module_deltaspin/cal_mw.cpp @@ -33,7 +33,7 @@ ModuleBase::matrix SpinConstrain, psi::DEVICE_CPU>::cal_MW_ const char N_char = 'N'; const int one_int = 1; const std::complex one_float = {1.0, 0.0}, zero_float = {0.0, 0.0}; - pzgemm_(&T_char, + pzgemm_(&N_char, &T_char, &nw, &nw, diff --git a/source/module_io/mulliken_charge.cpp b/source/module_io/mulliken_charge.cpp index 393da5fda4..8e4ef44136 100644 --- a/source/module_io/mulliken_charge.cpp +++ b/source/module_io/mulliken_charge.cpp @@ -156,7 +156,7 @@ ModuleBase::matrix ModuleIO::cal_mulliken(const std::vector one_float = {1.0, 0.0}, zero_float = {0.0, 0.0}; - pzgemm_(&T_char, + pzgemm_(&N_char, &T_char, &GlobalV::NLOCAL, &GlobalV::NLOCAL, From 0aa9f082cd5a2f1d4afb6b1943e5fcfe4da6c527 Mon Sep 17 00:00:00 2001 From: hongriTianqi Date: Wed, 17 Jan 2024 13:24:39 +0800 Subject: [PATCH 2/2] fix case test --- source/module_io/mulliken_charge.cpp | 2 +- .../204_NO_KP_NC_deltaspin/mulliken.txt.ref | 164 +++++++++--------- .../204_NO_KP_NC_deltaspin/result.ref | 6 +- 3 files changed, 86 insertions(+), 86 deletions(-) diff --git a/source/module_io/mulliken_charge.cpp b/source/module_io/mulliken_charge.cpp index 8e4ef44136..bdcdb5a035 100644 --- a/source/module_io/mulliken_charge.cpp +++ b/source/module_io/mulliken_charge.cpp @@ -44,7 +44,7 @@ ModuleBase::matrix ModuleIO::cal_mulliken(const std::vector> const char N_char = 'N'; const int one_int = 1; const double one_float = 1.0, zero_float = 0.0; - pdgemm_(&T_char, + pdgemm_(&N_char, &T_char, &GlobalV::NLOCAL, &GlobalV::NLOCAL, diff --git a/tests/integrate/204_NO_KP_NC_deltaspin/mulliken.txt.ref b/tests/integrate/204_NO_KP_NC_deltaspin/mulliken.txt.ref index 168c5723a3..dee68c8f40 100644 --- a/tests/integrate/204_NO_KP_NC_deltaspin/mulliken.txt.ref +++ b/tests/integrate/204_NO_KP_NC_deltaspin/mulliken.txt.ref @@ -3,92 +3,92 @@ CALCULATE THE MULLIkEN ANALYSIS FOR EACH ATOM Total charge: 32 Decomposed Mulliken populations 0 Zeta of Fe Spin 1 Spin 2 Spin 3 Spin 4 -s 0 1.317 0.05552 0.2843 0.02903 - sum over m 1.317 0.05552 0.2843 0.02903 -s 1 1.726 -0.01923 -0.09498 0.005159 - sum over m 1.726 -0.01923 -0.09498 0.005159 -s 2 0.03246 -0.04333 -0.2148 0.008137 - sum over m 0.03246 -0.04333 -0.2148 0.008137 -s 3 -0.02921 0.005194 0.02641 0.001867 - sum over m -0.02921 0.005194 0.02641 0.001867 - sum over m+zeta 3.046 -0.001842 0.0009368 0.04419 -pz 0 2.034 -0.001185 -0.005932 1.545e-06 -px 0 2.033 -0.001283 -0.006419 1.538e-06 -py 0 2.033 -0.001188 -0.005944 1.543e-06 - sum over m 6.1 -0.003656 -0.01829 4.626e-06 -pz 1 -0.02622 0.0005602 0.002791 0 -px 1 -0.02639 0.0006145 0.003054 0 -py 1 -0.02603 0.0005563 0.00277 0 - sum over m -0.07864 0.001731 0.008615 0 - sum over m+zeta 6.021 -0.001925 -0.00968 5.611e-06 -dz^2 0 1.964 0.0008273 0.004131 4.077e-06 -dxz 0 1.044 0.1755 0.7507 0.002258 -dyz 0 0.9544 0.1768 0.7532 0.002329 -dx^2-y^2 0 1.967 0.0007523 0.003756 3.978e-06 -dxy 0 1.055 0.1751 0.7495 0.002251 - sum over m 6.984 0.529 2.261 0.006846 -dz^2 1 0.03863 -0.0008699 -0.004363 5.197e-06 -dxz 1 -0.03759 -0.005346 -0.01936 -0.0001322 -dyz 1 -0.03407 -0.005734 -0.02118 -0.0001342 -dx^2-y^2 1 0.03943 -0.0009093 -0.004564 5.691e-06 -dxy 1 -0.03787 -0.005246 -0.0189 -0.0001314 - sum over m -0.03146 -0.01811 -0.06836 -0.000387 - sum over m+zeta 6.952 0.5109 2.193 0.006459 -fz^3 0 -0.007049 0.0007578 0.003775 0 -fxz^2 0 -0.002045 0.0002638 0.001312 0 -fyz^2 0 -0.002729 0.0002912 0.001448 0 -fzx^2-zy^2 0 6.273e-05 0 -6.642e-06 0 -fxyz 0 1.153e-05 1.446e-06 5.675e-06 0 -fx^3-3*xy^2 0 -0.00338 0.00044 0.002189 0 -f3yx^2-y^3 0 -0.00407 0.0004646 0.002311 0 - sum over m -0.0192 0.002219 0.01103 2.581e-06 - sum over m+zeta -0.0192 0.002219 0.01103 2.581e-06 +s 0 1.317 0.05552 -0.2843 0.02903 + sum over m 1.317 0.05552 -0.2843 0.02903 +s 1 1.726 -0.01923 0.09498 0.005159 + sum over m 1.726 -0.01923 0.09498 0.005159 +s 2 0.03246 -0.04333 0.2148 0.008137 + sum over m 0.03246 -0.04333 0.2148 0.008137 +s 3 -0.02921 0.005194 -0.02641 0.001867 + sum over m -0.02921 0.005194 -0.02641 0.001867 + sum over m+zeta 3.046 -0.001842 -0.0009368 0.04419 +pz 0 2.034 -0.001185 0.005932 1.545e-06 +px 0 2.033 -0.001283 0.006419 1.538e-06 +py 0 2.033 -0.001188 0.005944 1.543e-06 + sum over m 6.1 -0.003656 0.01829 4.626e-06 +pz 1 -0.02622 0.0005602 -0.002791 0 +px 1 -0.02639 0.0006145 -0.003054 0 +py 1 -0.02603 0.0005563 -0.00277 0 + sum over m -0.07864 0.001731 -0.008615 0 + sum over m+zeta 6.021 -0.001925 0.00968 5.611e-06 +dz^2 0 1.964 0.0008273 -0.004131 4.077e-06 +dxz 0 1.044 0.1755 -0.7507 0.002258 +dyz 0 0.9544 0.1768 -0.7532 0.002329 +dx^2-y^2 0 1.967 0.0007523 -0.003756 3.978e-06 +dxy 0 1.055 0.1751 -0.7495 0.002251 + sum over m 6.984 0.529 -2.261 0.006846 +dz^2 1 0.03863 -0.0008699 0.004363 5.197e-06 +dxz 1 -0.03759 -0.005346 0.01936 -0.0001322 +dyz 1 -0.03407 -0.005734 0.02118 -0.0001342 +dx^2-y^2 1 0.03943 -0.0009093 0.004564 5.691e-06 +dxy 1 -0.03787 -0.005246 0.0189 -0.0001314 + sum over m -0.03146 -0.01811 0.06836 -0.000387 + sum over m+zeta 6.952 0.5109 -2.193 0.006459 +fz^3 0 -0.007049 0.0007578 -0.003775 0 +fxz^2 0 -0.002045 0.0002638 -0.001312 0 +fyz^2 0 -0.002729 0.0002912 -0.001448 0 +fzx^2-zy^2 0 6.273e-05 0 6.642e-06 0 +fxyz 0 1.153e-05 1.446e-06 -5.675e-06 0 +fx^3-3*xy^2 0 -0.00338 0.00044 -0.002189 0 +f3yx^2-y^3 0 -0.00407 0.0004646 -0.002311 0 + sum over m -0.0192 0.002219 -0.01103 2.581e-06 + sum over m+zeta -0.0192 0.002219 -0.01103 2.581e-06 Total Charge on atom: Fe 16 -Total Magnetism on atom: Fe (0.5093, 2.195, 0.05066) +Total Magnetism on atom: Fe (0.5093, -2.195, 0.05066) 1 Zeta of Fe Spin 1 Spin 2 Spin 3 Spin 4 -s 0 1.275 0.05341 0.2605 -0.02903 - sum over m 1.275 0.05341 0.2605 -0.02903 -s 1 1.755 -0.01752 -0.08879 -0.005156 - sum over m 1.755 -0.01752 -0.08879 -0.005156 -s 2 -0.02898 -0.0404 -0.2039 -0.00813 - sum over m -0.02898 -0.0404 -0.2039 -0.00813 -s 3 -0.04711 0.006367 0.03139 -0.001874 - sum over m -0.04711 0.006367 0.03139 -0.001874 - sum over m+zeta 2.954 0.001862 -0.0008532 -0.04419 -pz 0 2.032 -0.001369 -0.006852 -1.367e-06 -px 0 2.025 -0.0009208 -0.004608 -1.387e-06 -py 0 2.032 -0.001332 -0.006666 -1.366e-06 - sum over m 6.089 -0.003622 -0.01813 -4.119e-06 -pz 1 -0.02528 0.0005889 0.002889 0 -px 1 -0.01606 0.0001369 0.0006408 0 -py 1 -0.02466 0.000571 0.002802 0 - sum over m -0.066 0.001297 0.006331 2.367e-06 - sum over m+zeta 6.023 -0.002325 -0.01179 -1.753e-06 -dz^2 0 1.957 0.001158 0.005774 -3.913e-06 -dxz 0 1.097 0.1724 0.7275 0.002311 -dyz 0 0.9509 0.1759 0.7475 0.002269 -dx^2-y^2 0 1.947 0.001654 0.008245 -4.075e-06 -dxy 0 1.113 0.1714 0.7227 0.002304 - sum over m 7.065 0.5225 2.212 0.006876 -dz^2 1 0.03925 -0.001062 -0.005333 -4.383e-06 -dxz 1 -0.0366 -0.003947 -0.01263 -0.0001213 -dyz 1 -0.03157 -0.005197 -0.01856 -0.0001267 -dx^2-y^2 1 0.04266 -0.001394 -0.007002 -4.206e-06 -dxy 1 -0.03743 -0.003854 -0.01222 -0.0001203 - sum over m -0.02369 -0.01545 -0.05575 -0.0003768 - sum over m+zeta 7.041 0.5071 2.156 0.006499 -fz^3 0 -0.006614 0.0007261 0.003596 0 -fxz^2 0 -0.001954 0.0002565 0.001276 0 -fyz^2 0 -0.002684 0.0002742 0.001366 0 -fzx^2-zy^2 0 9.09e-05 1.99e-05 8.018e-05 0 -fxyz 0 2.062e-05 4.102e-06 1.816e-05 0 -fx^3-3*xy^2 0 -0.003203 0.0004291 0.00213 0 -f3yx^2-y^3 0 -0.003698 0.0004635 0.002271 0 - sum over m -0.01804 0.002174 0.01074 0 - sum over m+zeta -0.01804 0.002174 0.01074 0 +s 0 1.275 0.05341 -0.2605 -0.02903 + sum over m 1.275 0.05341 -0.2605 -0.02903 +s 1 1.755 -0.01752 0.08879 -0.005156 + sum over m 1.755 -0.01752 0.08879 -0.005156 +s 2 -0.02898 -0.0404 0.2039 -0.00813 + sum over m -0.02898 -0.0404 0.2039 -0.00813 +s 3 -0.04711 0.006367 -0.03139 -0.001874 + sum over m -0.04711 0.006367 -0.03139 -0.001874 + sum over m+zeta 2.954 0.001862 0.0008532 -0.04419 +pz 0 2.032 -0.001369 0.006852 -1.367e-06 +px 0 2.025 -0.0009208 0.004608 -1.387e-06 +py 0 2.032 -0.001332 0.006666 -1.366e-06 + sum over m 6.089 -0.003622 0.01813 -4.119e-06 +pz 1 -0.02528 0.0005889 -0.002889 0 +px 1 -0.01606 0.0001369 -0.0006408 0 +py 1 -0.02466 0.000571 -0.002802 0 + sum over m -0.066 0.001297 -0.006331 2.367e-06 + sum over m+zeta 6.023 -0.002325 0.01179 -1.753e-06 +dz^2 0 1.957 0.001158 -0.005774 -3.913e-06 +dxz 0 1.097 0.1724 -0.7275 0.002311 +dyz 0 0.9509 0.1759 -0.7475 0.002269 +dx^2-y^2 0 1.947 0.001654 -0.008245 -4.075e-06 +dxy 0 1.113 0.1714 -0.7227 0.002304 + sum over m 7.065 0.5225 -2.212 0.006876 +dz^2 1 0.03925 -0.001062 0.005333 -4.383e-06 +dxz 1 -0.0366 -0.003947 0.01263 -0.0001213 +dyz 1 -0.03157 -0.005197 0.01856 -0.0001267 +dx^2-y^2 1 0.04266 -0.001394 0.007002 -4.206e-06 +dxy 1 -0.03743 -0.003854 0.01222 -0.0001203 + sum over m -0.02369 -0.01545 0.05575 -0.0003768 + sum over m+zeta 7.041 0.5071 -2.156 0.006499 +fz^3 0 -0.006614 0.0007261 -0.003596 0 +fxz^2 0 -0.001954 0.0002565 -0.001276 0 +fyz^2 0 -0.002684 0.0002742 -0.001366 0 +fzx^2-zy^2 0 9.09e-05 1.99e-05 -8.018e-05 0 +fxyz 0 2.062e-05 4.102e-06 -1.816e-05 0 +fx^3-3*xy^2 0 -0.003203 0.0004291 -0.00213 0 +f3yx^2-y^3 0 -0.003698 0.0004635 -0.002271 0 + sum over m -0.01804 0.002174 -0.01074 0 + sum over m+zeta -0.01804 0.002174 -0.01074 0 Total Charge on atom: Fe 16 -Total Magnetism on atom: Fe (0.5088, 2.154, -0.03769) +Total Magnetism on atom: Fe (0.5088, -2.154, -0.03769) diff --git a/tests/integrate/204_NO_KP_NC_deltaspin/result.ref b/tests/integrate/204_NO_KP_NC_deltaspin/result.ref index 649ae1ef31..a5ca4b1941 100644 --- a/tests/integrate/204_NO_KP_NC_deltaspin/result.ref +++ b/tests/integrate/204_NO_KP_NC_deltaspin/result.ref @@ -1,4 +1,4 @@ -etotref -6844.685232776227 -etotperatomref -3422.3426163881 +etotref -6844.685232778258 +etotperatomref -3422.3426163891 Compare_mulliken_pass 0 -totaltimeref 21.55 +totaltimeref 17.11