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Merge pull request #812 from wenfei-li/develop
deepks : add unit test 604_NO_deepks_ut_CH4_gamma
2 parents eed4d64 + 4221d96 commit 0c8a108

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lines changed

‎source/module_deepks/test/klist_1.cpp‎

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@@ -117,19 +117,6 @@ namespace Test_Deepks
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{
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std::ifstream ifk(fn.c_str());
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if (!ifk || GAMMA_ONLY_LOCAL)
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{
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ofs_warning << " Gamma point only, auto generating k-points file: " << fn << std::endl;
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std::ofstream ofs(fn.c_str());
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ofs << "K_POINTS" << std::endl;
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ofs << "0" << std::endl;
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ofs << "Gamma" << std::endl;
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ofs << "1 1 1 0 0 0" << std::endl;
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ofs.close();
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ifk.close();
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std::ifstream ifk(fn.c_str());
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}
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ifk >> std::setiosflags(std::ios::uppercase);
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ifk.clear();

‎tests/deepks/604_NO_deepks_ut_CH4_gamma/E_delta_bands_ref.dat‎

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-0.01244916654

‎tests/deepks/604_NO_deepks_ut_CH4_gamma/E_delta_ref.dat‎

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-0.1522659119

‎tests/deepks/604_NO_deepks_ut_CH4_gamma/F_delta_ref.dat‎

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-0.001312181484 0.0005254111979 0.003958940218
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9.416397812e-05 7.996522543e-05 -0.009900211185
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-0.004487444347 1.636147674e-05 0.001471855951
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0.002673156339 0.004945644481 0.002072315444
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0.003032305514 -0.005567382381 0.002397099572

‎tests/deepks/604_NO_deepks_ut_CH4_gamma/H_V_delta_ref.dat‎

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‎tests/deepks/604_NO_deepks_ut_CH4_gamma/INPUT‎

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gamma_only_local 1

‎tests/deepks/604_NO_deepks_ut_CH4_gamma/KPT‎

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K_POINTS
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0
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Gamma
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1 1 1 0 0 0

‎tests/deepks/604_NO_deepks_ut_CH4_gamma/STRU‎

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ATOMIC_SPECIES
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C 12.000 ../../integrate/tools/PP_ORB/C_ONCV_PBE-1.0.upf #Element, Mass, Pseudopotential
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H 1.008 ../../integrate/tools/PP_ORB/H_ONCV_PBE-1.0.upf
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NUMERICAL_ORBITAL
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../../integrate/tools/PP_ORB/C_gga_8au_100Ry_2s2p1d.orb
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../../integrate/tools/PP_ORB/H_gga_8au_100Ry_2s1p.orb
8+
9+
NUMERICAL_DESCRIPTOR
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jle.orb
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LATTICE_CONSTANT
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47.24314972 #Lattice constant
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15+
LATTICE_VECTORS
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1 0 0
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0 1 0
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0 0 1
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ATOMIC_POSITIONS
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Cartesian #Cartesian(Unit is LATTICE_CONSTANT)
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C #Name of element
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0.0 #Magnetic for this element.
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1 #Number of atoms
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0.999619 0.000169648 0.00131031
26+
27+
H
28+
0.0
29+
4
30+
0.998911 6.75673e-05 0.0374835
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0.0418908 0.000157703 0.987531
32+
0.980183 0.965348 0.9869
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0.98072 0.0340401 0.987153

‎tests/deepks/604_NO_deepks_ut_CH4_gamma/S_I_mu_alpha_ref.dat‎

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‎tests/deepks/604_NO_deepks_ut_CH4_gamma/descriptor_ref.dat‎

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1+
C atom_index 1 n_descriptor 117
2+
1.130506426 0.7036953206 0.1036217599 0.001913432749 0.001818298514 0.002573135063 0.001408043792 0.0009146295144
3+
0.0004754421622 0.000286340238 7.021138653e-05 2.630226926e-05 2.745526301e-06 0.7163804675 0.8138670737 0.8561192595
4+
0.6055126899 0.6293813577 0.6589994162 0.2261440769 0.2495986873 0.3008999158 0.05266210922 0.06125445624
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0.08706859858 0.02369428347 0.02493262967 0.0317065923 0.009892417311 0.009963838369 0.01108129385 0.007639078776
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0.008384795442 0.008754207894 0.003332814812 0.003492533264 0.003542106665 0.002464882705 0.002617725597 0.002701535182
7+
0.0005192223432 0.0006222338531 0.0008587828382 0.0005227365994 0.0005287667916 0.0006069330707 6.066302009e-05 6.65750932e-05
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0.0001016409138 0.0001131978506 0.0001288735554 0.0001408738791 3.511812971e-17 1.445756911e-06 0.04394613118 0.06004178615
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0.01946344943 0.02257826951 0.02868304011 -5.398002512e-19 2.973532417e-07 0.0009695018539 0.002006093841 0.005990432032
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4.190222687e-21 1.470799721e-06 6.020758341e-06 4.176775922e-05 0.0006491852643 -1.201794622e-19 2.2408915e-09 6.228812266e-05
12+
0.0002282791775 0.0002431237794 1.34009398e-20 3.849562803e-09 2.534197588e-06 1.484783259e-05 4.44765552e-05 2.819254548e-21
13+
8.996959976e-12 4.866692727e-07 2.22656937e-06 3.016515645e-05 9.310853293e-22 4.425580367e-10 6.914167477e-06 3.093030557e-05
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3.516448638e-05 -1.176401755e-22 3.090287165e-10 2.930866437e-07 7.916999675e-07 1.006402553e-06 3.603282177e-22 5.211419311e-11
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1.638450706e-06 2.880785996e-06 7.118532968e-06 -3.215366068e-21 1.223067116e-11 7.288442465e-07 3.408921811e-06 4.505722079e-06
16+
-2.10858037e-22 3.381864627e-11 7.068804591e-07 9.437319565e-07 1.972894856e-06
17+
18+
H atom_index 1 n_descriptor 117
19+
0.8913482443 0.8028936835 0.3833794761 0.09782949636 0.01369026285 0.002660436519 0.0004339838505 0.0005812938876
20+
0.0003649824792 0.0006221788141 0.0001202510326 0.0001064738792 1.813142358e-05 0.5141844921 0.5370743544 0.8332132357
21+
0.1107615507 0.1207877971 0.1679172813 0.007684101313 0.008198346579 0.07349800302 4.09484798e-06 1.583808567e-05
22+
0.05890282367 0.0003286353132 0.0004390754315 0.007719692488 0.0001159671422 0.0001704316477 0.0009304404908 6.355162582e-06
23+
8.940433181e-06 0.0009848104856 7.054258878e-05 7.209308346e-05 0.0002291383883 9.148842967e-05 0.0001091408441 0.0003546175548
24+
1.618590114e-05 2.439582053e-05 9.29245013e-05 3.600374029e-06 3.027061851e-05 3.596819747e-05 2.70135541e-05 3.097482206e-05
25+
9.639061191e-05 2.15645668e-05 2.527786955e-05 3.259569907e-05 6.80330673e-17 1.242682485e-07 0.3047560673 0.4790454255
26+
0.4995456571 -5.766062557e-17 2.577422533e-07 0.1095715845 0.1906696079 0.2056524663 -5.651650527e-20 2.30270349e-06
27+
0.004628469832 0.02701743415 0.03025461204 -1.027877507e-18 3.258073231e-07 0.0007985809698 0.0008387987888 0.02068054543
28+
1.080188042e-18 1.604941125e-07 0.0007173127754 0.0009751592161 0.01048957826 2.840889766e-19 1.632794975e-07 5.240384211e-05
29+
8.049831842e-05 0.003682717188 -2.328031423e-20 6.594482219e-08 7.997423402e-06 9.813074124e-06 0.0001755343361 1.554480313e-20
30+
2.945236874e-10 0.0001047142084 0.0002439548084 0.0002473577983 -2.393786418e-20 1.367370861e-09 4.316265e-05 6.330984339e-05
31+
0.0004344095757 -5.025740156e-21 1.958693173e-10 1.276213461e-05 1.855777558e-05 2.127409872e-05 1.148051333e-21 2.159676763e-11
32+
8.392841016e-06 4.023910268e-05 4.268603193e-05 1.188137286e-21 6.520881775e-11 2.802686559e-05 3.220084638e-05 4.187080721e-05
33+
-3.180930337e-21 1.577399468e-11 3.155078032e-06 2.229254498e-05 2.818799735e-05
34+
35+
H atom_index 2 n_descriptor 117
36+
0.9244322111 0.7833612347 0.2586279817 0.03278273361 0.004808542026 0.001570164116 0.001288072761 0.001806365817
37+
0.0005801370688 0.0002876866049 4.976402831e-05 5.31475485e-05 1.547331327e-05 0.3777887964 0.418677653 0.8066990862
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0.04588291774 0.05610563745 0.1591650148 0.0003476878505 0.0004260392577 0.09737339546 0.0004972233667 0.0007532801869
39+
0.02562181126 0.000118674094 0.0002186840825 0.001962494557 6.801199128e-05 0.0001585323881 0.0008810010894 6.229498267e-05
40+
9.441802692e-05 0.001032296061 1.328880471e-05 1.604841318e-05 0.000206337642 1.862337971e-05 6.929294192e-05 8.467588715e-05
41+
3.096399413e-05 5.531488815e-05 0.0002264044111 1.634043908e-05 3.150689268e-05 7.997286792e-05 1.451321132e-05 2.539119903e-05
42+
2.895928579e-05 1.881833414e-05 2.781205048e-05 6.200455598e-05 1.493868147e-16 8.96930102e-08 0.4296582238 0.483819274
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0.529056196 -2.479960244e-17 2.550982035e-08 0.08294648648 0.1264082521 0.1547892996 1.328998727e-18 5.368142025e-06
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0.006521185649 0.008843696831 0.02807303387 4.037965126e-19 5.34044497e-07 0.0005488192114 0.0008315723144 0.03023104605
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0.0002744265203 0.0004271397535 1.473559641e-19 9.380954988e-11 9.007224287e-06 1.176696059e-05 0.001299065557 -1.579319263e-20
47+
2.425930999e-09 4.714188223e-05 5.017922183e-05 9.300218101e-05 -1.400922501e-20 1.786199873e-08 8.765396891e-06 0.000112838111
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0.0001498028204 -5.603304123e-21 1.222855421e-08 3.023138588e-05 6.089392261e-05 0.0001816583039 -2.068192986e-21 1.469422387e-12
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7.430855895e-06 2.430786158e-05 3.491874344e-05 -1.241432556e-20 1.213583272e-09 1.529115887e-05 3.40522994e-05 4.17226559e-05
50+
2.702284008e-22 2.496970693e-09 2.465888211e-05 3.650461261e-05 4.034585351e-05
51+
52+
H atom_index 3 n_descriptor 117
53+
0.9133689714 0.7920975727 0.2892181252 0.04433217521 0.005726341133 0.001428437519 0.0008692833753 0.001597301724
54+
0.0006406872692 0.0004042390353 5.926363344e-05 4.828457029e-05 1.594761147e-05 0.399656069 0.4521269832 0.8164318073
55+
0.05543731296 0.0704421669 0.1610306554 0.001143393256 0.001391074218 0.09618126244 0.0003279317705 0.000610774964
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0.03539027137 9.008488339e-05 0.0002308380314 0.001265727672 8.10421101e-05 0.0002131769125 0.0006909719097 4.477074321e-05
57+
7.780366297e-05 0.001446317624 1.620238894e-05 2.019581099e-05 8.093392089e-05 6.620043978e-06 7.798180297e-05 0.0001034413631
58+
2.375921503e-05 5.271003361e-05 0.0002850165388 1.317115647e-05 2.871331218e-05 4.952898413e-05 1.728847569e-05 2.645603693e-05
59+
3.668687346e-05 1.766013077e-05 2.914547049e-05 6.945885057e-05 4.966917966e-17 3.027070535e-07 0.4021144418 0.4776680866
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0.009929729203 0.01408128382 0.02036246556 -9.79182037e-18 2.743108733e-06 0.0002046199205 0.0003960170078 0.0313844316
62+
2.98390121e-19 2.386369399e-06 6.852076943e-05 0.0002937120882 0.00418503966 1.111762893e-20 1.10333174e-06 0.0002156814999
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0.0002950229275 0.0004678918449 -6.584677127e-19 3.134511585e-08 1.041073342e-06 2.911545502e-06 0.001101044335 -4.488009133e-20
64+
1.343578408e-09 7.242061951e-05 7.571644428e-05 0.0001887839185 4.259620297e-20 4.250240801e-08 6.322856311e-05 0.0001099832282
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0.0001561864029 -1.077692676e-20 6.434716526e-09 1.803223592e-05 4.982427566e-05 0.0001381716804 4.484349712e-21 4.375265953e-09
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3.444955108e-06 2.518419157e-05 3.954224266e-05 5.02314446e-21 2.006346335e-09 2.601936562e-05 3.43076054e-05 4.4114761e-05
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5.706437331e-21 2.514826235e-09 1.961281073e-05 3.147397685e-05 3.773089383e-05
68+
69+
H atom_index 4 n_descriptor 117
70+
0.9081310925 0.7958300132 0.3060148373 0.05180603419 0.006452709863 0.001464406751 0.0006912248026 0.001428292525
71+
0.0006424791258 0.000472383756 6.622163e-05 4.961090599e-05 1.673513846e-05 0.4129930674 0.4707711272 0.8211202099
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0.06271107608 0.07747835518 0.1623766549 0.001755857021 0.002211005417 0.09418280702 0.0002455152476 0.000489642691
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0.04063053783 9.300091066e-05 0.0002559161399 0.001447037066 9.414819236e-05 0.0002301480365 0.0005269465746 3.72403387e-05
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2.071782103e-05 5.008371645e-05 0.0002916751507 1.020743739e-05 2.88627497e-05 3.903178195e-05 1.911778187e-05 3.073074566e-05
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0.5338744593 -2.359986079e-17 2.860867065e-07 0.09129108704 0.1447386918 0.1849793269 -5.015865657e-18 1.301113791e-05
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2.872417089e-19 8.619822664e-07 9.913477269e-05 0.0003798252518 0.005562045464 3.203415043e-20 1.431707586e-06 0.0002247944735
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0.0004132609844 0.0005223874591 2.503451784e-19 1.788787585e-07 7.952306191e-07 1.388221591e-06 0.0008944914825 -3.180077427e-20
81+
2.807563357e-09 9.30462661e-05 9.430589584e-05 0.0002380915649 1.696787491e-20 5.715225574e-08 8.252945864e-05 0.0001453981442
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0.000155088241 3.603401677e-21 3.55081166e-09 1.409415096e-05 4.344906342e-05 9.983455049e-05 2.49888742e-22 6.10257096e-09
83+
3.43948834e-06 2.811062905e-05 3.981350968e-05 -2.801526333e-21 2.896706672e-09 2.979780051e-05 3.813984496e-05 4.338185377e-05
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5.035870815e-21 2.87648651e-09 1.633249115e-05 2.811975172e-05 3.589965206e-05
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