Skip to content

Commit 1e3d4f1

Browse files
pxlxingliangpxlxingliang
committed
test: add the unit test of diagonalization by ELPA
range: source/src_pdiag
1 parent 81cd871 commit 1e3d4f1

File tree

9 files changed

+870
-0
lines changed

9 files changed

+870
-0
lines changed

‎source/src_pdiag/CMakeLists.txt‎

Lines changed: 4 additions & 0 deletions
Original file line numberDiff line numberDiff line change
@@ -22,3 +22,7 @@ add_library(
2222
pzt2s.cpp
2323
diag_scalapack_gvx.cpp
2424
)
25+
26+
IF (BUILD_TESTING)
27+
add_subdirectory(test)
28+
endif()

‎source/src_pdiag/test/CMakeLists.txt‎

Lines changed: 17 additions & 0 deletions
Original file line numberDiff line numberDiff line change
@@ -0,0 +1,17 @@
1+
AddTest(
2+
TARGET hsolver_diago_elpa
3+
LIBS ${math_libs} ELPA::ELPA
4+
SOURCES diago_elpa_test.cpp
5+
)
6+
7+
install(FILES H-KPonts.dat DESTINATION ${CMAKE_CURRENT_BINARY_DIR})
8+
install(FILES H-GammaOnly.dat DESTINATION ${CMAKE_CURRENT_BINARY_DIR})
9+
install(FILES S-KPoints.dat DESTINATION ${CMAKE_CURRENT_BINARY_DIR})
10+
install(FILES S-GammaOnly.dat DESTINATION ${CMAKE_CURRENT_BINARY_DIR})
11+
install(FILES diago_elpa_parallel_test.sh DESTINATION ${CMAKE_CURRENT_BINARY_DIR})
12+
13+
find_program(BASH bash)
14+
add_test(NAME hsolver_diago_elpa_parallel
15+
COMMAND ${BASH} diago_elpa_parallel_test.sh
16+
WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR}
17+
)

‎source/src_pdiag/test/H-GammaOnly.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/src_pdiag/test/H-KPonts.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+
(1.34736,0) (1.71529e-17,0) (-2.32828e-18,0) (7.45597e-17,0) (-2.02819e-16,0) (9.52603e-17,0) (7.97867e-17,0) (-1.64811e-16,0) (0.173298,0) (-1.14892e-16,0) (-6.13053e-17,0) (0.0362192,0) (-1.32649e-17,0) (0.105571,0) (-1.05555e-16,0) (-1.43645e-16,0) (1.44857e-16,0)
11+
(1.34736,0) (-1.10644e-16,0) (-7.72676e-17,0) (-5.49029e-16,0) (1.19972e-18,0) (7.2105e-17,0) (0.173298,0) (-1.09679e-16,0) (4.55457e-17,0) (0.0362192,0) (1.84743e-16,0) (-2.28867e-17,0) (-2.07922e-16,0) (0.105571,0) (5.4067e-17,0) (4.33498e-17,0)
12+
(1.40041,0) (-7.26263e-17,0) (2.14687e-16,0) (2.64023e-16,0) (4.35585e-17,0) (-3.44501e-17,0) (1.10835e-16,0) (6.68097e-17,0) (-9.85239e-17,0) (1.23961e-16,0) (-4.72934e-17,0) (4.71598e-17,0) (-2.10964e-17,0) (-0.296151,0) (2.1718e-17,0)
13+
(1.34736,0) (1.76609e-16,0) (-1.7384e-16,0) (0.173298,0) (-3.99104e-18,0) (-1.09236e-16,0) (0.0362192,0) (-1.40518e-16,0) (-2.7151e-16,0) (8.42255e-17,0) (1.09353e-16,0) (1.19338e-17,0) (-2.33747e-17,0) (0.105571,0)
14+
(-0.345473,0) (-0.781403,0) (-1.68242e-16,0) (8.90597e-17,0) (-1.76709e-16,0) (-1.65629e-17,0) (4.7536e-16,0) (7.63679e-16,0) (-1.10612e-16,0) (-4.57045e-16,0) (-3.48155e-16,0) (4.69423e-17,0) (1.30847e-16,0)
15+
(0.841478,0) (1.86046e-16,0) (-4.67353e-16,0) (-1.08531e-16,0) (2.93358e-16,0) (1.87627e-16,0) (-1.42416e-16,0) (1.90549e-17,0) (1.21977e-16,0) (7.21174e-17,0) (2.22416e-16,0) (-1.71427e-16,0)
16+
(0.373864,0) (-4.01365e-17,0) (-7.19297e-17,0) (0.439218,0) (1.21629e-16,0) (9.17003e-17,0) (4.71676e-17,0) (-1.83914e-16,0) (3.10057e-16,0) (7.39595e-17,0) (-0.0654546,0)
17+
(0.373864,0) (1.67318e-17,0) (2.14058e-16,0) (0.439218,0) (3.2805e-16,0) (-1.33688e-17,0) (-6.75128e-17,0) (-0.0654546,0) (2.07431e-16,0) (-2.61428e-17,0)
18+
(0.373864,0) (-2.89684e-17,0) (4.78002e-16,0) (0.439218,0) (-3.79086e-17,0) (-0.0654546,0) (2.56989e-17,0) (2.48563e-16,0) (-1.1645e-16,0)
19+
(0.710441,0) (-3.23448e-16,0) (-4.32398e-17,0) (-5.34817e-18,0) (3.13821e-16,0) (9.16692e-17,0) (-2.97403e-18,0) (-0.041349,0)
20+
(0.710441,0) (-2.6014e-17,0) (-3.22142e-16,0) (6.56236e-17,0) (-0.041349,0) (-1.23043e-17,0) (2.74788e-16,0)
21+
(0.710441,0) (-1.96652e-16,0) (-0.041349,0) (-1.43043e-16,0) (-3.24572e-16,0) (2.19298e-16,0)
22+
(1.40041,0) (2.15303e-18,0) (-6.77038e-17,0) (-7.71563e-17,0) (1.03302e-16,0)
23+
(1.34736,0) (5.60626e-17,0) (-3.95309e-16,0) (-1.40638e-17,0)
24+
(1.34736,0) (4.13967e-16,0) (1.22419e-16,0)
25+
(1.40041,0) (-4.10375e-17,0)
26+
(1.34736,0)

‎source/src_pdiag/test/S-GammaOnly.dat‎

Lines changed: 26 additions & 0 deletions
Original file line numberDiff line numberDiff line change
@@ -0,0 +1,26 @@
1+
26 1.48884 1.85689 1.69136e-17 -8.55842e-18 1.90413e-18 -2.9924e-17 8.80643e-17 5.40204e-17 6.64921e-18 1.40946e-18 -5.61752e-18 -3.46239e-17 3.52027e-18 1.23629 2.25011 -7.11412e-17 1.53523e-16 -8.71004e-18 9.32372e-17 -1.01495e-16 1.05808e-16 6.27757e-17 -7.65146e-18 -3.20348e-18 5.95769e-17 -1.04321e-17
2+
4.31584 5.63785e-18 1.28749e-16 3.84892e-18 1.07553e-16 -8.99888e-17 -1.71304e-17 3.24448e-17 5.42101e-18 -1.0842e-19 -7.41281e-17 6.01732e-18 2.25011 3.67665 -6.26838e-17 1.31161e-16 5.35325e-17 1.37511e-16 -8.7983e-17 -8.10441e-17 -2.62445e-17 5.07034e-18 -7.48438e-18 -5.42101e-17 1.94682e-17
3+
0.544409 -8.67362e-18 -7.58942e-19 0.583529 4.0766e-17 -6.50521e-18 -2.71051e-19 2.33781e-18 1.14722e-17 6.23416e-19 5.42101e-20 7.70353e-17 5.54722e-17 -0.124837 8.04766e-18 3.98834e-17 -0.117058 5.37358e-17 -4.91211e-17 -3.24388e-17 -6.04273e-18 1.21778e-17 -1.65171e-20 -0.482743
4+
0.544409 -1.10047e-17 4.0766e-17 0.583529 2.2443e-17 -9.08019e-19 -1.0842e-18 5.42101e-20 2.15485e-18 -2.58853e-18 -1.52745e-16 -1.44118e-16 8.04766e-18 -0.124837 -2.18365e-17 5.37358e-17 -0.117058 1.54363e-17 -1.82773e-17 -4.15046e-18 -0.482743 2.41371e-17 3.24583e-18
5+
0.544409 -6.50521e-18 2.2443e-17 0.583529 -4.81115e-19 5.42101e-20 -4.74338e-19 -2.50722e-18 2.83248e-18 1.28851e-17 -6.09186e-17 3.98834e-17 -2.18365e-17 -0.124837 -4.91211e-17 1.54363e-17 -0.117058 2.6258e-19 -0.482743 1.75039e-18 5.59126e-18 -1.48468e-17
6+
0.694819 8.67362e-18 1.12757e-17 -1.73472e-18 -3.69984e-18 -4.97378e-18 -1.6263e-19 -2.1684e-19 -5.76177e-17 -1.48908e-16 -0.117058 -1.71507e-17 -5.33936e-17 -0.0647327 7.02834e-17 2.48011e-18 -8.38054e-18 1.4508e-17 -1.86517e-18 2.30393e-19 -0.419198
7+
0.694819 6.72205e-18 2.00577e-18 -4.33681e-19 -2.1684e-19 -1.46367e-18 8.99888e-18 1.73032e-16 -1.66805e-16 -1.71507e-17 -0.117058 3.31901e-17 7.02834e-17 -0.0647327 5.30988e-17 2.50044e-18 -7.69106e-19 -0.419198 -1.20414e-17 1.27394e-18
8+
0.694819 3.68629e-18 -2.1684e-19 -2.71051e-19 -1.38236e-18 -2.71051e-19 -3.68358e-17 -5.0307e-17 -5.33936e-17 3.31901e-17 -0.117058 2.48011e-18 5.30988e-17 -0.0647327 2.93751e-18 -0.419198 -5.9665e-18 -7.96211e-19 -4.33003e-18
9+
0.988981 -1.21295e-18 -2.8833e-18 2.66939e-17 -6.9931e-18 6.28575e-17 -3.071e-17 -2.7324e-17 4.30632e-18 5.66326e-18 -4.55704e-18 -2.73761e-18 -3.38813e-18 -0.511065 -9.68752e-18 -1.59412e-18 -6.00326e-17 1.28876e-17
10+
1.1347 -4.84842e-18 -2.76472e-18 -1.23328e-18 -1.13945e-17 2.13774e-17 6.31548e-18 -7.66904e-18 0.482743 -2.5987e-18 -2.26124e-17 0.419198 -9.68752e-18 0.131954 -2.54533e-18 -8.64969e-18 -8.66557e-18
11+
1.1347 -1.71439e-18 -3.80826e-18 -1.38608e-17 8.29076e-18 -5.04323e-18 0.482743 -8.54021e-18 -1.58666e-17 0.419198 2.95293e-17 -1.59412e-18 -2.54533e-18 0.131954 -1.98733e-17 -1.35906e-18
12+
0.988981 -3.98143e-21 5.82217e-17 -5.85469e-17 -8.51692e-19 7.72494e-19 1.09437e-18 -2.28699e-19 -1.12486e-18 -3.38813e-19 -6.00326e-17 -8.64969e-18 -1.98733e-17 -0.511065 2.41404e-19
13+
1.1347 -1.70059e-17 2.55736e-17 0.482743 -2.36153e-18 1.05744e-17 0.419198 -4.18638e-17 -1.20821e-17 1.28876e-17 -8.66557e-18 -1.35906e-18 2.41404e-19 0.131954
14+
1.48884 1.85689 1.69136e-17 -8.55842e-18 1.90413e-18 -2.9924e-17 8.80643e-17 5.40204e-17 6.64921e-18 1.40946e-18 -5.61752e-18 -3.46239e-17 3.52027e-18
15+
4.31584 5.63785e-18 1.28749e-16 3.84892e-18 1.07553e-16 -8.99888e-17 -1.71304e-17 3.24448e-17 5.42101e-18 -1.0842e-19 -7.41281e-17 6.01732e-18
16+
0.544409 -8.67362e-18 -7.58942e-19 0.583529 4.0766e-17 -6.50521e-18 -2.71051e-19 2.33781e-18 1.14722e-17 6.23416e-19 5.42101e-20
17+
0.544409 -1.10047e-17 4.0766e-17 0.583529 2.2443e-17 -9.08019e-19 -1.0842e-18 5.42101e-20 2.15485e-18 -2.58853e-18
18+
0.544409 -6.50521e-18 2.2443e-17 0.583529 -4.81115e-19 5.42101e-20 -4.74338e-19 -2.50722e-18 2.83248e-18
19+
0.694819 8.67362e-18 1.12757e-17 -1.73472e-18 -3.69984e-18 -4.97378e-18 -1.6263e-19 -2.1684e-19
20+
0.694819 6.72205e-18 2.00577e-18 -4.33681e-19 -2.1684e-19 -1.46367e-18 8.99888e-18
21+
0.694819 3.68629e-18 -2.1684e-19 -2.71051e-19 -1.38236e-18 -2.71051e-19
22+
0.988981 -1.21295e-18 -2.8833e-18 2.66939e-17 -6.9931e-18
23+
1.1347 -4.84842e-18 -2.76472e-18 -1.23328e-18
24+
1.1347 -1.71439e-18 -3.80826e-18
25+
0.988981 -3.98143e-21
26+
1.1347

‎source/src_pdiag/test/S-KPoints.dat‎

Lines changed: 26 additions & 0 deletions
Original file line numberDiff line numberDiff line change
@@ -0,0 +1,26 @@
1+
26 (1.48884,0) (1.85689,0) (1.69136e-17,0) (-8.55842e-18,0) (1.90413e-18,0) (-2.9924e-17,0) (8.80643e-17,0) (5.40204e-17,0) (6.64921e-18,0) (1.40946e-18,0) (-5.61752e-18,0) (-3.46239e-17,0) (3.52027e-18,0) (1.23629,0) (2.25011,0) (-7.11412e-17,0) (1.53523e-16,0) (-8.71004e-18,0) (9.32372e-17,0) (-1.01495e-16,0) (1.05808e-16,0) (6.27757e-17,0) (-7.65146e-18,0) (-3.20348e-18,0) (5.95769e-17,0) (-1.04321e-17,0)
2+
(4.31584,0) (5.63785e-18,0) (1.28749e-16,0) (3.84892e-18,0) (1.07553e-16,0) (-8.99888e-17,0) (-1.71304e-17,0) (3.24448e-17,0) (5.42101e-18,0) (-1.0842e-19,0) (-7.41281e-17,0) (6.01732e-18,0) (2.25011,0) (3.67665,0) (-6.26838e-17,0) (1.31161e-16,0) (5.35325e-17,0) (1.37511e-16,0) (-8.7983e-17,0) (-8.10441e-17,0) (-2.62445e-17,0) (5.07034e-18,0) (-7.48438e-18,0) (-5.42101e-17,0) (1.94682e-17,0)
3+
(0.544409,0) (-8.67362e-18,0) (-7.58942e-19,0) (0.583529,0) (4.0766e-17,0) (-6.50521e-18,0) (-2.71051e-19,0) (2.33781e-18,0) (1.14722e-17,0) (6.23416e-19,0) (5.42101e-20,0) (7.70353e-17,0) (5.54722e-17,0) (-0.124837,0) (8.04766e-18,0) (3.98834e-17,0) (-0.117058,0) (5.37358e-17,0) (-4.91211e-17,0) (-3.24388e-17,0) (-6.04273e-18,0) (1.21778e-17,0) (-1.65171e-20,0) (-0.482743,0)
4+
(0.544409,0) (-1.10047e-17,0) (4.0766e-17,0) (0.583529,0) (2.2443e-17,0) (-9.08019e-19,0) (-1.0842e-18,0) (5.42101e-20,0) (2.15485e-18,0) (-2.58853e-18,0) (-1.52745e-16,0) (-1.44118e-16,0) (8.04766e-18,0) (-0.124837,0) (-2.18365e-17,0) (5.37358e-17,0) (-0.117058,0) (1.54363e-17,0) (-1.82773e-17,0) (-4.15046e-18,0) (-0.482743,0) (2.41371e-17,0) (3.24583e-18,0)
5+
(0.544409,0) (-6.50521e-18,0) (2.2443e-17,0) (0.583529,0) (-4.81115e-19,0) (5.42101e-20,0) (-4.74338e-19,0) (-2.50722e-18,0) (2.83248e-18,0) (1.28851e-17,0) (-6.09186e-17,0) (3.98834e-17,0) (-2.18365e-17,0) (-0.124837,0) (-4.91211e-17,0) (1.54363e-17,0) (-0.117058,0) (2.6258e-19,0) (-0.482743,0) (1.75039e-18,0) (5.59126e-18,0) (-1.48468e-17,0)
6+
(0.694819,0) (8.67362e-18,0) (1.12757e-17,0) (-1.73472e-18,0) (-3.69984e-18,0) (-4.97378e-18,0) (-1.6263e-19,0) (-2.1684e-19,0) (-5.76177e-17,0) (-1.48908e-16,0) (-0.117058,0) (-1.71507e-17,0) (-5.33936e-17,0) (-0.0647327,0) (7.02834e-17,0) (2.48011e-18,0) (-8.38054e-18,0) (1.4508e-17,0) (-1.86517e-18,0) (2.30393e-19,0) (-0.419198,0)
7+
(0.694819,0) (6.72205e-18,0) (2.00577e-18,0) (-4.33681e-19,0) (-2.1684e-19,0) (-1.46367e-18,0) (8.99888e-18,0) (1.73032e-16,0) (-1.66805e-16,0) (-1.71507e-17,0) (-0.117058,0) (3.31901e-17,0) (7.02834e-17,0) (-0.0647327,0) (5.30988e-17,0) (2.50044e-18,0) (-7.69106e-19,0) (-0.419198,0) (-1.20414e-17,0) (1.27394e-18,0)
8+
(0.694819,0) (3.68629e-18,0) (-2.1684e-19,0) (-2.71051e-19,0) (-1.38236e-18,0) (-2.71051e-19,0) (-3.68358e-17,0) (-5.0307e-17,0) (-5.33936e-17,0) (3.31901e-17,0) (-0.117058,0) (2.48011e-18,0) (5.30988e-17,0) (-0.0647327,0) (2.93751e-18,0) (-0.419198,0) (-5.9665e-18,0) (-7.96211e-19,0) (-4.33003e-18,0)
9+
(0.988981,0) (-1.21295e-18,0) (-2.8833e-18,0) (2.66939e-17,0) (-6.9931e-18,0) (6.28575e-17,0) (-3.071e-17,0) (-2.7324e-17,0) (4.30632e-18,0) (5.66326e-18,0) (-4.55704e-18,0) (-2.73761e-18,0) (-3.38813e-18,0) (-0.511065,0) (-9.68752e-18,0) (-1.59412e-18,0) (-6.00326e-17,0) (1.28876e-17,0)
10+
(1.1347,0) (-4.84842e-18,0) (-2.76472e-18,0) (-1.23328e-18,0) (-1.13945e-17,0) (2.13774e-17,0) (6.31548e-18,0) (-7.66904e-18,0) (0.482743,0) (-2.5987e-18,0) (-2.26124e-17,0) (0.419198,0) (-9.68752e-18,0) (0.131954,0) (-2.54533e-18,0) (-8.64969e-18,0) (-8.66557e-18,0)
11+
(1.1347,0) (-1.71439e-18,0) (-3.80826e-18,0) (-1.38608e-17,0) (8.29076e-18,0) (-5.04323e-18,0) (0.482743,0) (-8.54021e-18,0) (-1.58666e-17,0) (0.419198,0) (2.95293e-17,0) (-1.59412e-18,0) (-2.54533e-18,0) (0.131954,0) (-1.98733e-17,0) (-1.35906e-18,0)
12+
(0.988981,0) (-3.98143e-21,0) (5.82217e-17,0) (-5.85469e-17,0) (-8.51692e-19,0) (7.72494e-19,0) (1.09437e-18,0) (-2.28699e-19,0) (-1.12486e-18,0) (-3.38813e-19,0) (-6.00326e-17,0) (-8.64969e-18,0) (-1.98733e-17,0) (-0.511065,0) (2.41404e-19,0)
13+
(1.1347,0) (-1.70059e-17,0) (2.55736e-17,0) (0.482743,0) (-2.36153e-18,0) (1.05744e-17,0) (0.419198,0) (-4.18638e-17,0) (-1.20821e-17,0) (1.28876e-17,0) (-8.66557e-18,0) (-1.35906e-18,0) (2.41404e-19,0) (0.131954,0)
14+
(1.48884,0) (1.85689,0) (1.69136e-17,0) (-8.55842e-18,0) (1.90413e-18,0) (-2.9924e-17,0) (8.80643e-17,0) (5.40204e-17,0) (6.64921e-18,0) (1.40946e-18,0) (-5.61752e-18,0) (-3.46239e-17,0) (3.52027e-18,0)
15+
(4.31584,0) (5.63785e-18,0) (1.28749e-16,0) (3.84892e-18,0) (1.07553e-16,0) (-8.99888e-17,0) (-1.71304e-17,0) (3.24448e-17,0) (5.42101e-18,0) (-1.0842e-19,0) (-7.41281e-17,0) (6.01732e-18,0)
16+
(0.544409,0) (-8.67362e-18,0) (-7.58942e-19,0) (0.583529,0) (4.0766e-17,0) (-6.50521e-18,0) (-2.71051e-19,0) (2.33781e-18,0) (1.14722e-17,0) (6.23416e-19,0) (5.42101e-20,0)
17+
(0.544409,0) (-1.10047e-17,0) (4.0766e-17,0) (0.583529,0) (2.2443e-17,0) (-9.08019e-19,0) (-1.0842e-18,0) (5.42101e-20,0) (2.15485e-18,0) (-2.58853e-18,0)
18+
(0.544409,0) (-6.50521e-18,0) (2.2443e-17,0) (0.583529,0) (-4.81115e-19,0) (5.42101e-20,0) (-4.74338e-19,0) (-2.50722e-18,0) (2.83248e-18,0)
19+
(0.694819,0) (8.67362e-18,0) (1.12757e-17,0) (-1.73472e-18,0) (-3.69984e-18,0) (-4.97378e-18,0) (-1.6263e-19,0) (-2.1684e-19,0)
20+
(0.694819,0) (6.72205e-18,0) (2.00577e-18,0) (-4.33681e-19,0) (-2.1684e-19,0) (-1.46367e-18,0) (8.99888e-18,0)
21+
(0.694819,0) (3.68629e-18,0) (-2.1684e-19,0) (-2.71051e-19,0) (-1.38236e-18,0) (-2.71051e-19,0)
22+
(0.988981,0) (-1.21295e-18,0) (-2.8833e-18,0) (2.66939e-17,0) (-6.9931e-18,0)
23+
(1.1347,0) (-4.84842e-18,0) (-2.76472e-18,0) (-1.23328e-18,0)
24+
(1.1347,0) (-1.71439e-18,0) (-3.80826e-18,0)
25+
(0.988981,0) (-3.98143e-21,0)
26+
(1.1347,0)

0 commit comments

Comments
 (0)