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Merge pull request #1453 from pxlxingliang/inte
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fix: correct reference for some file-compared test in integrate
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@pxlxingliang
pxlxingliang committed Nov 1, 2022
2 parents b18d19d + 16a36ec commit caf4b63
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Showing 11 changed files with 100 additions and 100 deletions.
24 changes: 12 additions & 12 deletions tests/integrate/212_NO_wfc_out/LOWF_K_2_mod.dat.ref
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Original file line number Diff line number Diff line change
Expand Up @@ -3,22 +3,22 @@
4 (number of bands)
10 (number of orbitals)
1 (band)
-7.5019410222871296678448516e-01 (Ry)
-7.5199188050468579458396334e-01 (Ry)
2.5000000000000000000000000e-01 (Occupations)
5.3765723167e-01 3.8218176862e-02 1.5221731132e-02 4.0071877227e-16 9.1653589143e-17
5.3765723167e-01 3.8218176862e-02 1.5221731132e-02 6.2032947727e-16 4.0233285419e-17
5.3759239842e-01 3.7570058235e-02 1.5292654624e-02 3.7767448815e-18 2.6257341104e-17
5.3759239842e-01 3.7570058235e-02 1.5292654624e-02 5.1697936686e-18 4.0505603473e-17
2 (band)
3.1880245594710293621787400e-01 (Ry)
3.1482195194888534794941393e-01 (Ry)
0.0000000000000000000000000e+00 (Occupations)
1.8548293704e+00 5.9387380766e-01 5.0998991364e-02 1.7187830481e-15 5.1902010686e-16
1.8548293704e+00 5.9387380766e-01 5.0998991364e-02 3.7651833899e-15 8.1413767428e-16
1.8587183851e+00 5.9595655928e-01 5.3528900615e-02 3.8806918883e-16 5.0200741178e-18
1.8587183851e+00 5.9595655928e-01 5.3528900615e-02 1.0141036444e-16 4.7274725423e-17
3 (band)
7.4890773197456428356133529e-01 (Ry)
7.4141254894954844445464914e-01 (Ry)
0.0000000000000000000000000e+00 (Occupations)
3.4729531330e-02 5.6388252723e-01 2.3515138908e-02 5.4509816534e-16 7.9696558059e-17
3.4729531330e-02 5.6388252723e-01 2.3515138908e-02 2.4597855919e-16 1.1567658709e-16
3.5389238463e-02 5.6401881891e-01 2.3262992046e-02 8.0830894265e-16 8.5231806029e-17
3.5389238463e-02 5.6401881891e-01 2.3262992046e-02 5.8569793237e-16 1.6271350536e-16
4 (band)
1.7025309672711679276346786e+00 (Ry)
1.6948700469606665652833044e+00 (Ry)
0.0000000000000000000000000e+00 (Occupations)
1.1656174186e+00 8.3132172115e-01 6.6899599890e-01 7.3043375611e-17 4.4735139001e-16
1.1656174186e+00 8.3132172115e-01 6.6899599890e-01 7.7616858939e-15 1.3160271902e-15
1.1605768751e+00 8.2831697441e-01 6.6994018862e-01 3.6086957177e-16 1.0915767563e-16
1.1605768751e+00 8.2831697441e-01 6.6994018862e-01 4.0262539600e-17 5.2626629727e-17
2 changes: 1 addition & 1 deletion tests/integrate/212_NO_wfc_out/result.ref
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Original file line number Diff line number Diff line change
@@ -1,4 +1,4 @@
etotref -31.69806818430192
etotperatomref -15.8490340922
Compare_wfc_lcao_pass 1
Compare_wfc_lcao_pass 0
totaltimeref 0.34982
40 changes: 20 additions & 20 deletions tests/integrate/213_NO_mulliken/mulliken.txt.ref
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Original file line number Diff line number Diff line change
Expand Up @@ -5,31 +5,31 @@
Decomposed Mulliken populations
0 H Up spin Down spin Sum Diff
multiple
s 0 0.49901137 0.49901137 0.99802274 0
sum over m 0.49901137 0.49901137 0.99802274 0
s 1 -0.0025930551 -0.0025930551 -0.0051861102 0
sum over m -0.0025930551 -0.0025930551 -0.0051861102 0
sum over m+mul 0.49641831 0.49641831 0.99283663 0
px 0 0.0035816856 0.0035816856 0.0071633711 0
py 0 -3.1505647e-33 -3.1505647e-33 -6.3011294e-33 0
pz 0 8.3736011e-34 8.3736011e-34 1.6747202e-33 0
sum over m 0.0035816856 0.0035816856 0.0071633711 0
sum over m+mul 0.0035816856 0.0035816856 0.0071633711 0
s 0 0.49899318 0.49899318 0.99798636 0
sum over m 0.49899318 0.49899318 0.99798636 0
s 1 -0.0025851465 -0.0025851465 -0.0051702929 0
sum over m -0.0025851465 -0.0025851465 -0.0051702929 0
sum over m+mul 0.49640803 0.49640803 0.99281606 0
px 0 0.0035919686 0.0035919686 0.0071839373 0
py 0 2.502323e-33 2.502323e-33 5.0046461e-33 0
pz 0 5.9908789e-34 5.9908789e-34 1.1981758e-33 0
sum over m 0.0035919686 0.0035919686 0.0071839373 0
sum over m+mul 0.0035919686 0.0035919686 0.0071839373 0
Total Charge on atom H 1


1 H Up spin Down spin Sum Diff
multiple
s 0 0.49901137 0.49901137 0.99802274 0
sum over m 0.49901137 0.49901137 0.99802274 0
s 1 -0.0025930551 -0.0025930551 -0.0051861102 0
sum over m -0.0025930551 -0.0025930551 -0.0051861102 0
sum over m+mul 0.49641831 0.49641831 0.99283663 0
px 0 0.0035816856 0.0035816856 0.0071633711 0
py 0 8.0511962e-32 8.0511962e-32 1.6102392e-31 0
pz 0 2.395866e-33 2.395866e-33 4.7917321e-33 0
sum over m 0.0035816856 0.0035816856 0.0071633711 0
sum over m+mul 0.0035816856 0.0035816856 0.0071633711 0
s 0 0.49899318 0.49899318 0.99798636 0
sum over m 0.49899318 0.49899318 0.99798636 0
s 1 -0.0025851465 -0.0025851465 -0.0051702929 0
sum over m -0.0025851465 -0.0025851465 -0.0051702929 0
sum over m+mul 0.49640803 0.49640803 0.99281606 0
px 0 0.0035919686 0.0035919686 0.0071839373 0
py 0 -1.4167193e-35 -1.4167193e-35 -2.8334385e-35 0
pz 0 8.5262995e-35 8.5262995e-35 1.7052599e-34 0
sum over m 0.0035919686 0.0035919686 0.0071839373 0
sum over m+mul 0.0035919686 0.0035919686 0.0071839373 0
Total Charge on atom H 1


2 changes: 1 addition & 1 deletion tests/integrate/213_NO_mulliken/result.ref
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Original file line number Diff line number Diff line change
@@ -1,4 +1,4 @@
etotref -31.72939739674004
etotperatomref -15.8646986984
Compare_mulliken_pass 1
Compare_mulliken_pass 0
totaltimeref 0.29340
52 changes: 26 additions & 26 deletions tests/integrate/307_NO_GO_OH/data-0-H.ref
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Original file line number Diff line number Diff line change
@@ -1,26 +1,26 @@
26 -0.666316 -0.00513096 3.88578e-16 5.55383e-17 -5.55112e-16 8.32667e-16 -9.99201e-16 1.66533e-15 3.44984e-17 -1.38084e-15 -1.34615e-15 2.746e-16 3.1225e-16 -0.0465975 -0.164847 2.34188e-17 5.20417e-18 4.94396e-17 1.31839e-16 -7.97973e-17 -4.51028e-17 -1.10044e-18 1.58294e-17 -6.28837e-18 1.4823e-18 -7.37257e-18
0.42376 0 -1.249e-16 4.996e-16 -8.32667e-17 8.32667e-17 7.77156e-16 -1.73933e-16 3.46945e-16 -9.02056e-17 1.21687e-17 -1.9082e-17 -0.164847 0.0146032 3.55618e-17 8.67362e-19 -3.64292e-17 -1.60462e-17 -1.30104e-17 -1.64799e-17 1.30381e-17 -3.20924e-17 -4.51028e-17 4.10553e-17 -2.25514e-17
-0.167501 -8.8124e-16 1.249e-16 0.032718 -1.09635e-15 -8.67362e-17 -7.21645e-16 8.3266e-16 1.11022e-15 -5.97901e-17 0.00109036 -1.99493e-17 -1.38778e-16 0.0359575 -7.02563e-17 1.73472e-18 -0.0259552 -8.67362e-17 -1.73472e-17 2.92735e-18 2.41777e-17 1.35525e-17 6.55114e-19 0.0229132
-0.167501 -5.44703e-16 -1.44329e-15 0.032718 -2.15106e-16 -1.77636e-15 3.88578e-16 0.00109036 -3.94129e-15 -1.66533e-16 -6.50521e-17 1.17961e-16 2.1684e-17 0.0359575 -1.82146e-17 -1.73472e-17 -0.0259552 1.70003e-16 -2.22261e-18 2.27682e-18 0.0229132 8.83625e-18 -9.6494e-18
-0.167501 1.31839e-16 -2.15106e-16 0.032718 -4.71845e-16 0.00109036 1.05471e-15 3.88578e-16 -6.10623e-16 0 6.93889e-17 -3.46945e-17 6.245e-17 0.0359575 -4.85723e-17 1.63064e-16 -0.0259552 -2.1684e-19 0.0229132 9.1073e-18 1.07336e-17 1.84314e-18
0.616003 -8.74301e-16 -1.38778e-16 1.66533e-15 -2.77827e-17 -8.04912e-16 4.5692e-17 -0.00164032 8.58688e-17 2.94903e-17 -0.0259552 -1.38778e-17 -3.1225e-17 -0.0884696 1.17094e-17 3.03577e-18 2.21177e-17 -6.07153e-18 8.1532e-17 1.9838e-18 -0.0206063
0.616003 -2.08167e-17 -1.66533e-16 -1.66533e-16 -0.00164032 -1.83187e-15 2.77556e-16 -4.85723e-17 -8.50015e-17 -6.07153e-18 -0.0259552 3.72966e-17 3.90313e-18 -0.0884696 -3.1225e-17 -2.92735e-17 -2.34188e-17 -0.0206063 1.30104e-17 2.94903e-17
0.616003 8.88178e-16 -0.00164032 -3.3308e-16 -1.66533e-16 -3.60822e-16 7.80626e-17 -4.16334e-17 1.73472e-17 -1.04083e-17 -0.0259552 -3.03577e-18 1.30104e-18 -0.0884696 -9.75782e-18 -0.0206063 -3.1225e-17 -3.96818e-17 1.04083e-16
0.684579 4.16334e-17 2.15106e-16 -1.93441e-17 -5.55112e-17 -1.52037e-18 9.01344e-17 1.30104e-17 -2.1684e-19 -4.11997e-18 -3.46945e-18 -1.38778e-17 7.80626e-18 0.0111603 1.95156e-18 2.1684e-19 -1.06355e-18 1.12757e-17
0.683374 -3.96086e-16 -1.19349e-15 -1.02701e-16 2.29851e-17 -2.35922e-16 1.12757e-17 -2.1684e-17 -0.0229132 -1.49186e-16 1.49186e-16 0.0206063 4.26905e-18 -0.0219371 -4.77049e-18 8.63974e-18 6.50521e-18
0.683374 -2.98372e-16 -1.73074e-15 8.67362e-18 -3.29597e-17 -4.33681e-17 -0.0229132 -2.51535e-17 -1.00614e-16 0.0206063 1.76942e-16 2.09387e-18 -3.03577e-18 -0.0219371 4.70273e-18 9.32414e-18
0.684579 -1.736e-17 1.29231e-18 3.58705e-17 -4.40056e-19 8.23994e-18 -1.04083e-17 -9.06678e-18 -4.33681e-17 3.1225e-17 -1.64248e-19 1.60462e-17 -3.46945e-18 0.0111603 -6.90209e-20
0.683374 -4.98733e-18 1.30104e-16 -0.0229132 1.56125e-17 2.94903e-17 0.0206063 -7.97973e-17 -1.35308e-16 -1.82959e-19 -2.1684e-18 3.03577e-18 -3.69106e-20 -0.0219371
-0.666316 -0.00513096 1.17094e-17 -2.97044e-16 -1.12497e-15 7.49834e-16 4.47992e-16 -5.85469e-17 2.12381e-16 4.33681e-18 1.07553e-16 5.53663e-16 -1.78677e-16
0.42376 -1.46584e-16 -1.30104e-17 4.66641e-16 -2.74086e-16 -6.41848e-17 6.27103e-16 -7.17642e-17 -9.36751e-17 8.84709e-17 -1.69335e-16 2.35922e-16
-0.167501 3.43475e-16 1.96024e-16 0.032718 9.02056e-17 -4.16334e-17 -5.50775e-16 2.82319e-16 1.2446e-16 -2.2055e-18 -0.00109036
-0.167501 1.02349e-16 1.5439e-16 0.032718 6.245e-17 3.55944e-16 1.4962e-16 -0.00109036 1.51355e-16 -8.76035e-17
-0.167501 -2.77556e-17 6.41848e-17 0.032718 -6.78711e-17 -0.00109036 7.1947e-16 -7.53412e-16 9.36317e-16
0.616003 2.77556e-17 2.60209e-16 -2.47849e-16 4.91116e-16 -3.96601e-16 5.47678e-18 0.00164032
0.616003 -1.70003e-16 -2.55655e-16 -5.19767e-16 0.00164032 -4.85723e-17 -3.6581e-16
0.616003 -2.94686e-16 0.00164032 -5.5686e-16 3.79254e-16 4.13732e-16
0.684579 2.04697e-16 4.40403e-16 -7.13255e-17 -7.71952e-17
0.683374 2.77556e-17 -4.94613e-16 1.21431e-17
0.683374 2.52402e-16 -2.22045e-16
0.684579 -3.1805e-17
0.683374
26 -0.667426 -0.00577672 -4.99601e-16 -5.55107e-17 5.55112e-17 -2.22045e-16 1.10913e-16 8.32667e-16 -3.19955e-16 -1.66533e-16 3.1225e-16 8.91784e-16 -1.45717e-16 -0.0467044 -0.165416 1.73472e-18 8.67362e-19 -1.30104e-17 -9.02056e-17 0 -3.46945e-18 3.76083e-19 -4.77049e-18 2.60209e-18 1.5057e-18 1.30104e-18
0.420034 1.38761e-17 9.67125e-17 -5.55095e-17 -1.38778e-16 2.77556e-17 0 -9.71989e-17 3.01842e-16 2.77573e-17 -1.02672e-16 -1.59595e-16 -0.165416 0.0123406 8.58688e-17 -6.76542e-17 -1.21431e-17 -1.73472e-17 0 -3.81639e-17 5.55654e-19 -2.23346e-17 2.60209e-18 2.59994e-17 2.71051e-17
-0.16893 1.66533e-16 -1.76942e-16 0.0337084 2.15106e-16 8.32667e-17 1.66533e-16 -3.33064e-16 -1.6653e-16 2.83004e-18 0.0009804 -7.80626e-18 -6.93889e-18 0.0361199 3.90313e-18 3.03577e-18 -0.0262868 1.73472e-18 2.77556e-17 2.38524e-18 -1.38778e-17 1.95156e-18 -1.2282e-19 0.0230036
-0.16893 -1.49185e-16 1.83881e-16 0.0337084 -1.56125e-16 -2.77556e-17 3.88577e-16 0.0009804 -1.32349e-23 -5.55112e-17 6.93889e-18 -3.1225e-17 -2.1684e-18 0.0361199 -1.30104e-18 -2.77556e-17 -0.0262868 2.25514e-17 -1.0842e-18 -5.09575e-18 0.0230036 -2.35272e-17 1.51788e-18
-0.16893 1.17961e-16 -1.11022e-16 0.0337084 5.55111e-17 0.0009804 5.55112e-17 2.77556e-16 -6.10622e-16 2.12504e-17 -6.245e-17 -8.23994e-18 -9.54098e-18 0.0361199 -1.38778e-17 1.21431e-17 -0.0262868 4.77049e-18 0.0230036 -1.12757e-17 -2.81893e-18 -7.15573e-18
0.613038 4.51028e-17 2.42726e-17 -4.44089e-16 1.11022e-16 1.11022e-16 1.67686e-18 -0.00145848 -2.0383e-17 1.99493e-17 -0.0262868 -1.82146e-17 -5.63785e-18 -0.087916 -1.30104e-17 6.07153e-18 1.06252e-17 3.05745e-17 -4.66207e-18 5.37019e-18 -0.0208659
0.613038 -5.54976e-17 4.71845e-16 1.66535e-16 -0.00145848 1.44329e-15 -5.55128e-17 2.48824e-17 8.67362e-19 1.73472e-17 -0.0262868 -4.33681e-18 0 -0.087916 -3.46945e-17 3.03577e-18 -3.18755e-17 -0.0208659 -1.43115e-17 9.6494e-18
0.613038 1.11022e-16 -0.00145848 4.99597e-16 2.77556e-16 -5.55112e-16 -1.25225e-17 -3.29597e-17 2.25514e-17 -6.50521e-18 -0.0262868 3.46945e-18 -6.07153e-18 -0.087916 9.75782e-18 -0.0208659 -5.89806e-17 2.81893e-18 2.88398e-17
0.683454 1.94289e-16 9.71445e-17 3.06782e-16 -5.55112e-17 -1.11808e-18 1.36338e-17 8.67362e-19 0 2.1684e-18 -1.38778e-17 -5.20417e-18 -1.56125e-17 0.0111584 -1.73472e-18 1.0842e-18 -1.91123e-18 -3.46945e-18
0.682267 -1.35742e-16 -6.245e-17 8.58688e-17 -3.03577e-18 -2.94903e-17 -5.20417e-18 -1.73472e-18 -0.0230036 4.85723e-17 -6.93889e-18 0.0208659 5.0822e-18 -0.0219642 -2.1684e-19 1.15603e-17 4.33681e-19
0.682267 -1.249e-16 -5.16082e-17 6.50521e-19 1.82146e-17 1.04083e-17 -0.0230036 -1.38778e-17 6.59195e-17 0.0208659 -2.08167e-17 6.30193e-19 4.33681e-18 -0.0219642 2.79182e-18 -5.42101e-18
0.683454 -1.53243e-17 -8.72767e-19 2.52946e-17 2.14808e-18 7.80626e-18 2.60209e-18 8.40765e-18 -2.25514e-17 1.9082e-17 -2.6905e-18 5.63785e-18 -2.60209e-18 0.0111584 7.97376e-19
0.682267 -6.83047e-18 -2.86229e-17 -0.0230036 8.67362e-18 1.99493e-17 0.0208659 4.16334e-17 1.73472e-17 8.29415e-18 -2.60209e-18 4.33681e-19 3.00697e-19 -0.0219642
-0.667426 -0.00577672 7.86264e-16 -8.21391e-16 3.9118e-16 8.6737e-17 -1.24434e-15 2.98372e-16 -4.37631e-16 1.05818e-15 2.60209e-16 1.13788e-16 -8.76035e-17
0.420034 -2.11635e-16 2.32888e-16 -1.21414e-17 -5.0307e-17 5.85469e-16 1.15359e-16 -7.31296e-17 2.42861e-17 -9.32431e-17 -1.35686e-16 -6.1149e-17
-0.16893 5.11743e-17 4.0766e-17 0.0337084 6.245e-17 -2.1684e-17 -4.72278e-16 6.7004e-16 1.37913e-16 8.34073e-17 -0.0009804
-0.16893 -2.77555e-16 -5.11743e-17 0.0337084 -9.28077e-17 -1.23382e-16 -5.56412e-16 -0.0009804 8.21717e-16 -3.08781e-16
-0.16893 4.42354e-17 -1.30972e-16 0.0337084 -4.60027e-16 -0.0009804 -5.04371e-16 -1.87459e-16 3.25695e-16
0.613038 -2.15106e-16 -6.59059e-17 -8.62374e-16 1.30972e-16 6.55725e-16 2.13701e-17 0.00145848
0.613038 -9.88657e-17 2.08817e-16 -1.03651e-16 0.00145848 7.07333e-16 5.74192e-16
0.613038 7.58939e-18 0.00145848 -4.52326e-16 -4.58401e-16 1.82146e-17
0.683454 5.75169e-17 1.1254e-16 -3.4875e-16 -1.2902e-16
0.682267 -8.50015e-17 -2.76472e-16 3.72966e-17
0.682267 2.79941e-16 1.05168e-15
0.683454 -7.31318e-18
0.682267
4 changes: 2 additions & 2 deletions tests/integrate/307_NO_GO_OH/result.ref
View file
Original file line number Diff line number Diff line change
@@ -1,5 +1,5 @@
etotref -204.5955797409904
etotperatomref -102.2977898705
CompareH_pass 1
CompareS_pass 1
CompareH_pass 0
CompareS_pass 0
totaltimeref 1.2787
24 changes: 12 additions & 12 deletions tests/integrate/312_NO_GO_wfc_out/LOWF_GAMMA_S1.dat.ref
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Original file line number Diff line number Diff line change
@@ -1,22 +1,22 @@
4 (number of bands)
10 (number of orbitals)
1 (band)
-7.55263470e-01 (Ry)
-7.57096789e-01 (Ry)
2.00000000e+00 (Occupations)
-5.37425417e-01 -3.74795101e-02 -1.54538203e-02 -2.37688521e-16 3.54115684e-17
-5.37425417e-01 -3.74795101e-02 1.54538203e-02 1.54279406e-16 1.44917747e-16
-5.37362258e-01 -3.68448871e-02 -1.55131962e-02 6.25958792e-17 -2.60071709e-17
-5.37362258e-01 -3.68448871e-02 1.55131962e-02 -4.86660938e-17 3.67113183e-17
2 (band)
3.09899194e-01 (Ry)
3.05610002e-01 (Ry)
0.00000000e+00 (Occupations)
1.86256765e+00 -5.97302346e-01 5.96725551e-02 -6.23564801e-16 -5.34419146e-16
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1.86654503e+00 -5.99490889e-01 -6.23237133e-02 4.33752862e-17 -8.83197012e-17
3 (band)
7.10737313e-01 (Ry)
7.03393596e-01 (Ry)
0.00000000e+00 (Occupations)
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4 (band)
1.64212616e+00 (Ry)
1.63464802e+00 (Ry)
0.00000000e+00 (Occupations)
1.12646038e+00 -7.97443862e-01 6.74466345e-01 -4.65132017e-15 -3.58731090e-16
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1.12081290e+00 -7.94514602e-01 6.75136204e-01 6.25850859e-16 1.83901795e-16
-1.12081290e+00 7.94514602e-01 6.75136204e-01 -1.42325109e-16 1.49986374e-16
2 changes: 1 addition & 1 deletion tests/integrate/312_NO_GO_wfc_out/result.ref
View file
Original file line number Diff line number Diff line change
@@ -1,4 +1,4 @@
etotref -31.74264165865954
etotperatomref -15.8713208293
Compare_wfc_lcao_pass 1
Compare_wfc_lcao_pass 0
totaltimeref 0.28228

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