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dyzhengdyzheng
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Merge pull request #879 from pxlxingliang/hsolver
test(hsolver): add the test of ELPA/SCALAPACK
2 parents 683b69f + 8f15d2a commit a1ef944

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‎source/Makefile‎

Lines changed: 2 additions & 0 deletions
Original file line numberDiff line numberDiff line change
@@ -14,6 +14,7 @@ VPATH=./src_global\
1414
:./module_cell\
1515
:./module_base\
1616
:./module_md\
17+
:./module_surchem\
1718
:./module_deepks\
1819
:./module_xc\
1920
:./module_esolver\
@@ -68,6 +69,7 @@ FP_OBJS_0=$(OBJS_FIRST_PRINCIPLES)\
6869
$(OBJS_PARALLEL)\
6970
$(OBJS_TOOLS) \
7071
$(OBJS_COMMON)\
72+
$(OBJS_SURCHEM)\
7173
main.o\
7274

7375
FP_OBJS=$(patsubst %.o, ${OBJ_DIR}/%.o, ${FP_OBJS_0})

‎source/Makefile.Objects‎

Lines changed: 9 additions & 0 deletions
Original file line numberDiff line numberDiff line change
@@ -367,6 +367,15 @@ pzt2s.o\
367367
pdtrsm.o\
368368
pzhtrsm.o\
369369

370+
OBJS_SURCHEM=cal_epsilon.o\
371+
cal_pseudo.o\
372+
cal_totn.o\
373+
cal_vcav.o\
374+
cal_vel.o\
375+
corrected_energy.o\
376+
H_correction_pw.o\
377+
minimize_cg.o\
378+
370379
PDIAG_MR_0=dcopy.o\
371380
dlae2.o\
372381
dlaebz.o\

‎source/module_hsolver/diago_blas.cpp‎

Lines changed: 8 additions & 2 deletions
Original file line numberDiff line numberDiff line change
@@ -26,15 +26,21 @@ void DiagoBlas::diag(hamilt::Hamilt *phm_in, psi::Psi<double> &psi, double *eige
2626
matd h_mat, s_mat;
2727
phm_in->matrix(h_mat, s_mat);
2828
assert(h_mat.col == s_mat.col && h_mat.row == s_mat.row && h_mat.desc == s_mat.desc);
29-
this->pdsygvx_diag(h_mat.desc, h_mat.col, h_mat.row, h_mat.p, s_mat.p, eigenvalue_in, psi);
29+
std::vector<double> eigen(GlobalV::NLOCAL, 0.0);
30+
this->pdsygvx_diag(h_mat.desc, h_mat.col, h_mat.row, h_mat.p, s_mat.p, eigen.data(), psi);
31+
const int inc = 1;
32+
BlasConnector::copy(GlobalV::NBANDS, eigen.data(), inc, eigenvalue_in, inc);
3033
}
3134

3235
void DiagoBlas::diag(hamilt::Hamilt *phm_in, psi::Psi<std::complex<double>> &psi, double *eigenvalue_in)
3336
{
3437
matcd h_mat, s_mat;
3538
phm_in->matrix(h_mat, s_mat);
3639
assert(h_mat.col == s_mat.col && h_mat.row == s_mat.row && h_mat.desc == s_mat.desc);
37-
this->pzhegvx_diag(h_mat.desc, h_mat.col, h_mat.row, h_mat.p, s_mat.p, eigenvalue_in, psi);
40+
std::vector<double> eigen(GlobalV::NLOCAL, 0.0);
41+
this->pzhegvx_diag(h_mat.desc, h_mat.col, h_mat.row, h_mat.p, s_mat.p, eigen.data(), psi);
42+
const int inc = 1;
43+
BlasConnector::copy(GlobalV::NBANDS, eigen.data(), inc, eigenvalue_in, inc);
3844
}
3945

4046
std::pair<int, std::vector<int>> DiagoBlas::pdsygvx_once(const int *const desc,

‎source/module_hsolver/diago_cg.cpp‎

Lines changed: 1 addition & 0 deletions
Original file line numberDiff line numberDiff line change
@@ -37,6 +37,7 @@ void DiagoCG::diag_mock(psi::Psi<std::complex<double>> &phi, double *eigenvalue_
3737
this->dmx = phi.get_nbasis();
3838
this->n_band = phi.get_nbands();
3939
this->eigenvalue = eigenvalue_in;
40+
ModuleBase::GlobalFunc::ZEROS(this->eigenvalue, this->n_band);
4041

4142
/// record for how many loops in cg convergence
4243
double avg = 0.0;

‎source/module_hsolver/diago_elpa.cpp‎

Lines changed: 2 additions & 2 deletions
Original file line numberDiff line numberDiff line change
@@ -15,7 +15,7 @@ typedef hamilt::MatrixBlock<std::complex<double>> matcd;
1515

1616
namespace hsolver
1717
{
18-
18+
bool DiagoElpa::is_already_decomposed = false;
1919
#ifdef __MPI
2020
inline int set_elpahandle(elpa_t &handle,
2121
const int *desc,
@@ -63,7 +63,7 @@ void DiagoElpa::diag(hamilt::Hamilt *phm_in, psi::Psi<std::complex<double>> &psi
6363
static bool has_set_elpa_handle = false;
6464
if (!has_set_elpa_handle)
6565
{
66-
set_elpahandle(handle, h_mat.desc, h_mat.col, h_mat.row, GlobalV::NBANDS);
66+
set_elpahandle(handle, h_mat.desc, h_mat.row, h_mat.col, GlobalV::NBANDS);
6767
has_set_elpa_handle = true;
6868
}
6969

‎source/module_hsolver/test/CMakeLists.txt‎

Lines changed: 37 additions & 4 deletions
Original file line numberDiff line numberDiff line change
@@ -1,15 +1,48 @@
1-
remove_definitions(-D__MPI)
21
remove_definitions(-D__CUDA)
32
remove_definitions(-D__ROCM)
43
AddTest(
54
TARGET HSolver_cg
65
LIBS ${math_libs} base
7-
SOURCES diago_cg_test.cpp ../diago_cg.cpp ../diago_iter_assist.cpp ../../module_hamilt/hamilt_pw.cpp ../../module_psi/psi.cpp ../../src_parallel/parallel_reduce.cpp
6+
SOURCES diago_cg_test.cpp ../diago_cg.cpp ../diago_iter_assist.cpp ../../module_hamilt/hamilt_pw.cpp
7+
../../module_psi/psi.cpp ../../src_parallel/parallel_reduce.cpp
8+
../../src_parallel/parallel_global.cpp ../../module_pw/unittest/test_tool.cpp
89
)
910
AddTest(
1011
TARGET HSolver_dav
1112
LIBS ${math_libs} base
12-
SOURCES diago_david_test.cpp ../diago_david.cpp ../diago_iter_assist.cpp ../../module_hamilt/hamilt_pw.cpp ../../module_psi/psi.cpp ../../src_parallel/parallel_reduce.cpp
13+
SOURCES diago_david_test.cpp ../diago_david.cpp ../diago_iter_assist.cpp ../../module_hamilt/hamilt_pw.cpp
14+
../../module_psi/psi.cpp ../../src_parallel/parallel_reduce.cpp ../../src_parallel/parallel_global.cpp
15+
../../module_pw/unittest/test_tool.cpp
1316
)
17+
AddTest(
18+
TARGET HSolver_LCAO
19+
LIBS ${math_libs} ELPA::ELPA base
20+
SOURCES diago_lcao_test.cpp ../diago_elpa.cpp ../diago_blas.cpp ../../src_parallel/parallel_global.cpp
21+
../../src_parallel/parallel_common.cpp ../../src_parallel/parallel_reduce.cpp
22+
)
23+
24+
install(FILES H-KPoints-Si2.dat DESTINATION ${CMAKE_CURRENT_BINARY_DIR})
25+
install(FILES H-GammaOnly-Si2.dat DESTINATION ${CMAKE_CURRENT_BINARY_DIR})
26+
install(FILES S-KPoints-Si2.dat DESTINATION ${CMAKE_CURRENT_BINARY_DIR})
27+
install(FILES S-GammaOnly-Si2.dat DESTINATION ${CMAKE_CURRENT_BINARY_DIR})
28+
install(FILES H-KPoints-Si64.dat DESTINATION ${CMAKE_CURRENT_BINARY_DIR})
29+
install(FILES H-GammaOnly-Si64.dat DESTINATION ${CMAKE_CURRENT_BINARY_DIR})
30+
install(FILES S-KPoints-Si64.dat DESTINATION ${CMAKE_CURRENT_BINARY_DIR})
31+
install(FILES S-GammaOnly-Si64.dat DESTINATION ${CMAKE_CURRENT_BINARY_DIR})
32+
install(FILES diago_cg_parallel_test.sh DESTINATION ${CMAKE_CURRENT_BINARY_DIR})
33+
install(FILES diago_david_parallel_test.sh DESTINATION ${CMAKE_CURRENT_BINARY_DIR})
34+
install(FILES diago_lcao_parallel_test.sh DESTINATION ${CMAKE_CURRENT_BINARY_DIR})
1435

15-
install(FILES data-H DESTINATION ${CMAKE_CURRENT_BINARY_DIR})
36+
find_program(BASH bash)
37+
add_test(NAME HSolver_cg_parallel
38+
COMMAND ${BASH} diago_cg_parallel_test.sh
39+
WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR}
40+
)
41+
add_test(NAME HSolver_dav_parallel
42+
COMMAND ${BASH} diago_david_parallel_test.sh
43+
WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR}
44+
)
45+
add_test(NAME HSolver_LCAO_parallel
46+
COMMAND ${BASH} diago_lcao_parallel_test.sh
47+
WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR}
48+
)

‎source/module_hsolver/test/H-GammaOnly-Si2.dat‎

Lines changed: 26 additions & 0 deletions
Original file line numberDiff line numberDiff line change
@@ -0,0 +1,26 @@
1+
26 -0.345473 -0.781403 -8.18573e-17 1.02717e-15 4.54606e-16 -3.99203e-16 7.951e-16 -1.0327e-16 -2.41441e-16 6.70942e-16 1.31645e-15 5.95217e-16 -1.29012e-15 -0.563521 -0.426089 6.16486e-16 -5.81336e-16 -2.99877e-16 -9.98001e-16 6.56376e-16 8.83245e-16 5.55495e-17 7.56316e-17 1.44085e-16 2.07774e-16 2.28438e-16
2+
0.841478 -2.40042e-16 -2.69641e-16 6.89444e-16 -2.25514e-17 6.92588e-16 -3.43042e-16 5.96272e-17 9.09646e-16 6.78711e-17 3.02068e-16 1.04219e-16 -0.426089 0.0974045 -1.3768e-15 -1.2438e-15 -1.41738e-15 -1.14264e-15 9.06827e-16 -1.69136e-16 -2.39216e-16 -8.5919e-16 -1.47045e-15 4.58912e-16 -3.24176e-17
3+
0.373864 1.88434e-16 5.23886e-16 0.439218 -2.74954e-16 -3.43909e-16 -1.62283e-15 -2.61147e-16 -8.09933e-17 -1.69903e-17 0.0654546 8.77111e-16 -3.76462e-16 -0.0400321 8.04004e-17 -1.32544e-16 -0.0113879 -6.14743e-17 -1.89898e-16 7.11304e-17 3.02411e-16 1.68021e-16 -1.75549e-17 -0.173298
4+
0.373864 -2.28767e-16 -1.7087e-16 0.439218 -3.23092e-16 4.58164e-16 -1.1395e-16 0.0654546 -5.97158e-16 -4.0251e-17 -2.3225e-16 1.3726e-16 8.56045e-17 -0.0400321 3.30682e-18 -9.9855e-17 -0.0113879 6.451e-17 8.7407e-17 1.46225e-16 -0.173298 -1.60374e-16 5.02528e-17
5+
0.373864 -1.05515e-15 -4.30645e-16 0.439218 7.00157e-16 0.0654546 -1.0121e-16 5.82149e-16 4.2372e-16 1.10792e-16 -1.13299e-16 -1.36013e-16 1.12594e-16 -0.0400321 2.01607e-16 -6.61363e-18 -0.0113879 -1.46232e-17 -0.173298 1.96517e-16 4.25827e-16 -7.89706e-17
6+
0.710441 7.76289e-16 4.996e-16 1.85886e-15 1.07748e-15 -2.56089e-16 2.03607e-16 0.041349 -4.99932e-16 4.83012e-16 -0.0113879 7.89299e-17 -7.00937e-17 0.140887 -7.26415e-18 -6.67869e-17 2.30393e-17 -3.57787e-17 2.24701e-17 2.08508e-17 -0.0362192
7+
0.710441 5.02202e-16 -1.07119e-15 6.73506e-16 0.041349 2.20676e-15 4.22839e-18 7.96889e-16 2.04784e-15 1.4138e-16 -0.0113879 1.10589e-17 6.16911e-17 0.140887 -1.20563e-16 -1.87025e-17 -5.76118e-17 -0.0362192 7.86047e-18 3.31766e-17
8+
0.710441 -7.25873e-16 0.041349 3.17617e-16 4.1571e-16 1.69011e-15 -5.23128e-17 5.55112e-16 1.90115e-16 1.10589e-17 -0.0113879 1.74123e-16 -1.27502e-16 0.140887 9.13982e-17 -0.0362192 -2.77881e-16 8.99346e-17 8.15591e-17
9+
1.40041 1.39198e-16 2.56244e-16 -5.07766e-16 1.23523e-15 1.52821e-16 9.1611e-16 -2.09041e-16 -8.00344e-17 -5.38984e-17 -1.85236e-16 -9.05309e-18 1.8323e-17 -0.296151 1.52805e-16 3.26616e-17 -8.24155e-17 8.30702e-17
10+
1.34736 2.74811e-16 6.50223e-16 -6.09078e-16 -4.1703e-16 8.06145e-16 -4.65394e-17 3.07168e-17 0.173298 -8.83625e-17 -4.1445e-16 0.0362192 -6.46469e-16 0.105571 -5.53976e-16 2.38863e-17 1.58592e-16
11+
1.34736 -4.81616e-16 -3.29232e-16 1.02452e-16 -1.66821e-15 -1.15112e-16 0.173298 3.08288e-16 1.87648e-16 0.0362192 -4.13948e-16 -1.7724e-16 1.64199e-16 0.105571 4.10686e-16 -5.53553e-17
12+
1.40041 -1.78512e-16 3.28549e-16 8.28298e-16 -4.72819e-17 1.20475e-16 -1.69955e-16 2.33775e-18 -1.48373e-16 -3.35561e-17 8.55844e-17 -7.19571e-17 2.0382e-16 -0.296151 -3.91076e-17
13+
1.34736 7.90488e-16 1.53924e-15 0.173298 -2.40205e-16 -2.98332e-16 0.0362192 1.43223e-16 6.65429e-17 4.27413e-16 -4.10398e-16 -1.31683e-16 1.63571e-17 0.105571
14+
-0.345473 -0.781403 -1.41759e-15 -1.61112e-16 -4.71628e-17 -5.09792e-16 -2.865e-16 -1.82195e-15 1.12974e-16 -2.64173e-17 3.26446e-18 4.59235e-16 -4.24492e-16
15+
0.841478 2.04047e-16 2.75062e-16 -3.94758e-16 5.80699e-16 -1.76074e-16 -4.2891e-16 2.04849e-16 1.15251e-15 2.27466e-16 1.96999e-16 1.22832e-15
16+
0.373864 -4.62954e-16 -1.25767e-17 0.439218 -2.06432e-16 6.78711e-17 4.0766e-17 -1.29416e-16 4.02344e-16 6.50242e-17 -0.0654546
17+
0.373864 -6.49003e-16 -6.4098e-16 0.439218 -1.00614e-16 -2.79927e-17 6.98226e-17 -0.0654546 8.57407e-16 6.00838e-16
18+
0.373864 -1.97108e-16 -3.17238e-16 0.439218 4.26938e-16 -0.0654546 -3.89608e-16 -3.38989e-16 7.3803e-16
19+
0.710441 1.56992e-16 -1.01915e-17 1.42735e-15 4.43005e-16 9.8554e-16 -5.01891e-17 -0.041349
20+
0.710441 4.19586e-16 -5.50449e-16 -1.62327e-15 -0.041349 1.50436e-15 -1.33931e-15
21+
0.710441 1.5149e-16 -0.041349 -6.04389e-16 -1.61153e-15 -1.98138e-16
22+
1.40041 8.64746e-16 2.15912e-16 5.64469e-17 -2.08926e-16
23+
1.34736 2.67459e-17 -9.57866e-16 -4.61599e-17
24+
1.34736 4.32583e-16 2.34554e-16
25+
1.40041 1.76418e-17
26+
1.34736

‎source/module_hsolver/test/H-GammaOnly-Si64.dat‎

Lines changed: 832 additions & 0 deletions
Large diffs are not rendered by default.

‎source/module_hsolver/test/H-KPoints-Si2.dat‎

Lines changed: 26 additions & 0 deletions
Original file line numberDiff line numberDiff line change
@@ -0,0 +1,26 @@
1+
26 (-0.345473,0) (-0.781403,0) (-3.77389e-16,0) (2.95609e-16,0) (6.26884e-16,0) (-4.21774e-17,0) (4.90541e-16,0) (1.70469e-16,0) (-1.07887e-16,0) (-1.17855e-16,0) (1.23069e-16,0) (2.37217e-16,0) (2.35614e-16,0) (-0.563521,0) (-0.426089,0) (-8.68456e-18,0) (-4.73858e-16,0) (-3.53723e-16,0) (1.43276e-17,0) (1.64794e-16,0) (-4.33543e-16,0) (1.92671e-16,0) (1.52736e-16,0) (-2.2502e-16,0) (2.82298e-16,0) (5.08933e-17,0)
2+
(0.841478,0) (4.38354e-16,0) (1.89222e-16,0) (3.75844e-17,0) (-6.38242e-16,0) (1.15166e-16,0) (-1.57077e-16,0) (7.17958e-17,0) (1.35151e-16,0) (-9.06973e-17,0) (2.68593e-16,0) (-3.1777e-17,0) (-0.426089,0) (0.0974045,0) (-6.83966e-17,0) (-2.25614e-16,0) (-1.13087e-16,0) (-4.9172e-16,0) (9.35158e-17,0) (-4.258e-18,0) (3.24532e-17,0) (5.42734e-16,0) (4.37428e-17,0) (2.64321e-16,0) (4.17532e-17,0)
3+
(0.373864,0) (4.51029e-17,0) (2.30258e-16,0) (0.439218,0) (1.93713e-16,0) (6.90595e-17,0) (-2.51278e-16,0) (-2.9879e-16,0) (-2.57504e-16,0) (-2.13296e-17,0) (0.0654546,0) (-8.58956e-17,0) (-6.89651e-17,0) (-0.0400321,0) (4.35005e-17,0) (-1.91145e-16,0) (-0.0113879,0) (-9.93351e-17,0) (-5.19832e-17,0) (4.09001e-17,0) (1.37675e-17,0) (1.06703e-16,0) (-1.44659e-17,0) (-0.173298,0)
4+
(0.373864,0) (-7.48901e-18,0) (1.25291e-16,0) (0.439218,0) (1.01302e-17,0) (-7.26134e-17,0) (2.84999e-16,0) (0.0654546,0) (-6.53916e-17,0) (4.41637e-16,0) (-8.32334e-17,0) (-1.07155e-16,0) (-5.39219e-17,0) (-0.0400321,0) (1.68438e-16,0) (3.7668e-17,0) (-0.0113879,0) (-8.05495e-17,0) (-1.15573e-16,0) (1.9465e-17,0) (-0.173298,0) (-1.38443e-17,0) (2.1146e-16,0)
5+
(0.373864,0) (7.37153e-17,0) (-9.94724e-17,0) (0.439218,0) (3.09645e-17,0) (0.0654546,0) (-6.17119e-17,0) (-1.4066e-16,0) (3.04932e-16,0) (-4.31515e-16,0) (-1.17458e-17,0) (8.95399e-17,0) (-4.08947e-17,0) (-0.0400321,0) (-2.11055e-17,0) (4.61105e-17,0) (-0.0113879,0) (-6.60377e-17,0) (-0.173298,0) (-2.46699e-18,0) (4.37302e-17,0) (-2.41994e-18,0)
6+
(0.710441,0) (-2.5646e-16,0) (-1.97977e-16,0) (2.44458e-16,0) (-1.14639e-16,0) (-1.73402e-16,0) (-3.16629e-17,0) (0.041349,0) (-1.12247e-16,0) (-2.45636e-17,0) (-0.0113879,0) (1.38499e-16,0) (1.47156e-16,0) (0.140887,0) (2.15977e-16,0) (-9.80975e-17,0) (-2.04975e-17,0) (3.84299e-17,0) (1.69035e-16,0) (1.99367e-17,0) (-0.0362192,0)
7+
(0.710441,0) (1.91706e-16,0) (-1.34749e-17,0) (-1.5186e-16,0) (0.041349,0) (-1.30555e-16,0) (-2.52881e-16,0) (2.06098e-16,0) (3.28293e-16,0) (-9.56316e-18,0) (-0.0113879,0) (-1.96192e-17,0) (1.15648e-16,0) (0.140887,0) (1.14062e-16,0) (2.7208e-17,0) (-5.58995e-18,0) (-0.0362192,0) (-8.78911e-17,0) (1.74467e-16,0)
8+
(0.710441,0) (1.10093e-16,0) (0.041349,0) (3.60702e-16,0) (-3.93069e-17,0) (-4.11175e-16,0) (7.2747e-16,0) (2.46496e-16,0) (-4.4545e-18,0) (8.49133e-17,0) (-0.0113879,0) (3.13899e-16,0) (1.6052e-16,0) (0.140887,0) (1.11164e-17,0) (-0.0362192,0) (-4.19603e-18,0) (-8.38457e-17,0) (1.94199e-17,0)
9+
(1.40041,0) (6.97271e-17,0) (5.53394e-18,0) (-2.08692e-17,0) (2.46692e-16,0) (1.31042e-16,0) (-3.7444e-17,0) (-1.18809e-16,0) (-4.35205e-17,0) (-5.2762e-17,0) (-6.86171e-18,0) (9.64724e-17,0) (2.68443e-17,0) (-0.296151,0) (5.05475e-18,0) (-9.06061e-17,0) (-2.95539e-17,0) (-8.58333e-17,0)
10+
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‎source/module_hsolver/test/data-H‎ renamed to ‎source/module_hsolver/test/H-KPoints-Si64.dat‎

File renamed without changes.

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