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0.0487605 0.0112647 0.0158085 0.0036521 0.1638000 0.0378409 -0.0645688 -0.0149168 - 14 0.0000001 0.0000000 -0.3319918 -0.0924100 -0.3319918 -0.0924100 -0.0000000 -0.0000000 -0.3319918 -0.0924100 - 15 -0.0902642 0.0565745 0.2127096 -0.1333788 0.2137561 -0.1339152 0.0001279 -0.0000656 -0.4264657 0.2672940 - 16 -0.0001437 -0.0000030 0.4337315 0.0464891 -0.4330527 -0.0464750 -0.1059209 -0.0113602 -0.0006788 -0.0000140 - 17 0.0014560 0.0091010 0.0028887 0.0180478 -0.0031864 -0.0199086 -0.0171543 -0.1071772 0.0002977 0.0018608 - 18 0.1075346 0.0147484 -0.0126105 -0.0017294 -0.0093767 -0.0012861 0.0091313 0.0012517 0.0219872 0.0030155 - 19 0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 0.0000000 0.0000000 -0.0000000 -0.0000000 0.0000000 - 20 -0.0000003 0.0000000 -0.3644791 0.0310293 -0.3644792 0.0310293 0.0000000 -0.0000000 -0.3644743 0.0310289 - 21 -0.0003610 -0.0001685 0.4121180 0.1923052 -0.4167665 -0.1944743 0.0371652 0.0173423 0.0046487 0.0021692 - 22 -0.0325343 0.0249704 -0.2129861 0.1634692 -0.2059377 0.1580595 -0.0003160 0.0002426 0.4189292 -0.3215328 - 23 0.0078536 0.0307377 -0.0042730 -0.0167237 0.0040425 0.0158219 0.1636465 0.6404863 0.0002304 0.0009018 - 24 -0.6335228 0.1888169 0.0085205 -0.0025395 0.0100654 -0.0029999 0.0304035 -0.0090615 -0.0185859 0.0055394 - 25 0.0000000 0.0000000 -0.0465432 -0.0557274 -0.0465432 -0.0557274 -0.0000000 -0.0000000 -0.0465432 -0.0557274 - 26 -0.0000041 -0.0000044 0.0419175 0.0450068 -0.0416555 -0.0447255 -0.0007570 -0.0008128 -0.0002621 -0.0002813 - 27 0.0006143 -0.0009254 -0.0193933 0.0292141 -0.0197617 0.0297689 -0.0000033 0.0000050 0.0391549 -0.0589831 - 28 0.0005088 -0.0004181 0.0422256 -0.0347011 -0.0433965 0.0356632 -0.0214796 0.0176520 0.0011709 -0.0009621 - 29 -0.0247339 -0.0126965 0.0296293 0.0152094 0.0272940 0.0140108 -0.0005858 -0.0003007 -0.0569233 -0.0292202 - 30 0.0000002 0.0000003 -0.0299298 -0.0993439 -0.0299292 -0.0993424 0.0000003 0.0000004 -0.0299296 -0.0993417 - 31 0.0000022 -0.0000013 -0.0604489 -0.0334085 -0.0604392 -0.0334177 0.0000025 -0.0000025 -0.0604359 -0.0334172 - 32 -0.0305247 0.0239209 -0.0001283 0.0179839 0.0693393 -0.0722246 0.0176880 -0.0229697 -0.0692146 0.0542397 - diff --git a/python/converters/plovasp/test/_proj_group/projortho.out b/python/converters/plovasp/test/_proj_group/projortho.out index 51bf747c..69ba5dda 100644 --- a/python/converters/plovasp/test/_proj_group/projortho.out +++ b/python/converters/plovasp/test/_proj_group/projortho.out @@ -1,10 +1,10 @@ -density matrix: [[[[ 0.54239246 -0.00069108 0.00000947 -0.0006764 -0.00000019] - [-0.00069108 0.54295558 0.00000486 0.0008286 -0.00002492] - [ 0.00000947 0.00000486 0.57155761 0.00000454 0.00000002] - [-0.0006764 0.0008286 0.00000454 0.5466635 0.00002474] - [-0.00000019 -0.00002492 0.00000002 0.00002474 0.57284183]]]] -overlap matrix: [[[[ 1.00000008 -0. -0. -0. -0. ] - [-0. 1.00000008 0. 0. 0. ] - [-0. 0. 1.00000008 0. -0. ] - [-0. 0. 0. 1.00000008 -0. ] - [-0. 0. -0. -0. 1.00000008]]]] +density matrix: [[[[ 0.54239247 -0.00069108 0.00000946 -0.0006764 -0.00000019] + [-0.00069108 0.54295558 0.00000486 0.00082858 -0.00002492] + [ 0.00000946 0.00000486 0.57155761 0.00000454 0.00000002] + [-0.0006764 0.00082858 0.00000454 0.5466635 0.00002474] + [-0.00000019 -0.00002492 0.00000002 0.00002474 0.57284184]]]] +overlap matrix: [[[[ 1.00000008 0. -0. 0. 0. ] + [ 0. 1.00000008 -0. -0. 0. ] + [-0. -0. 1.00000008 -0. -0. ] + [ 0. -0. -0. 1.00000008 -0. ] + [ 0. 0. -0. -0. 1.00000008]]]] diff --git a/python/converters/plovasp/test/_proj_group/projortho_2site.out b/python/converters/plovasp/test/_proj_group/projortho_2site.out index e14b176d..ce6638eb 100644 --- a/python/converters/plovasp/test/_proj_group/projortho_2site.out +++ b/python/converters/plovasp/test/_proj_group/projortho_2site.out @@ -1,22 +1,22 @@ -density matrix: [[[[ 0.47525736 0. -0. -0.00000002 0. ] - [ 0. 0.47423693 0.00000001 0.00000002 -0.00000001] - [-0. 0.00000001 0.48431167 -0. -0.0000001 ] - [-0.00000002 0.00000002 -0. 0.47433385 -0. ] - [ 0. -0.00000001 -0.0000001 -0. 0.48394721]] +density matrix: [[[[ 0.47201054 -0.00000008 0.00000001 -0.00000001 0. ] + [-0.00000008 0.47098247 0.00000001 -0.00000002 -0.00000001] + [ 0.00000001 0.00000001 0.48430552 -0. -0.00000005] + [-0.00000001 -0.00000002 -0. 0.47103117 -0.00000001] + [ 0. -0.00000001 -0.00000005 -0.00000001 0.48394118]] - [[ 0.47456722 0.00000001 0. 0.00000001 -0. ] - [ 0.00000001 0.47351901 0. -0. -0.00000001] - [ 0. 0. 0.4843115 0. 0.00000009] - [ 0.00000001 -0. 0. 0.47342511 0. ] - [-0. -0.00000001 0.00000009 0. 0.48394732]]]] -overlap matrix: [[[[ 1. 0. 0. 0. 0.] - [ 0. 1. -0. 0. -0.] - [ 0. -0. 1. -0. -0.] - [ 0. 0. -0. 1. 0.] - [ 0. -0. -0. 0. 1.]] + [[ 0.47781622 -0.00000001 0.00000001 0.00000001 0. ] + [-0.00000001 0.47677426 0.00000001 -0.00000009 -0.00000001] + [ 0.00000001 0.00000001 0.48431753 -0. 0.00000005] + [ 0.00000001 -0.00000009 -0. 0.47672506 -0. ] + [ 0. -0.00000001 0.00000005 -0. 0.48395325]]]] +overlap matrix: [[[[ 1. -0. 0. -0. 0.] + [-0. 1. -0. 0. 0.] + [ 0. -0. 1. 0. -0.] + [-0. 0. 0. 1. 0.] + [ 0. 0. -0. 0. 1.]] - [[ 1. -0. -0. 0. -0.] - [-0. 1. -0. 0. -0.] - [-0. -0. 1. -0. 0.] - [ 0. 0. -0. 1. 0.] - [-0. -0. 0. 0. 1.]]]] + [[ 1. -0. -0. -0. 0.] + [-0. 1. 0. -0. 0.] + [-0. 0. 1. 0. -0.] + [-0. -0. 0. 1. -0.] + [ 0. 0. -0. -0. 1.]]]] diff --git a/python/converters/plovasp/test/_proj_group/projortho_normion.out b/python/converters/plovasp/test/_proj_group/projortho_normion.out index ff02073f..660c55c8 100644 --- a/python/converters/plovasp/test/_proj_group/projortho_normion.out +++ b/python/converters/plovasp/test/_proj_group/projortho_normion.out @@ -1,22 +1,22 @@ -density matrix: [[[[ 0.53073815 0.00000001 -0. -0.00000002 0. ] - [ 0.00000001 0.53074869 0. 0.00000002 -0.00000001] - [-0. 0. 0.54606387 -0. -0.0000001 ] - [-0.00000002 0.00000002 -0. 0.5308456 -0. ] - [ 0. -0.00000001 -0.0000001 -0. 0.54513241]] +density matrix: [[[[ 0.52749193 -0.00000008 0.00000001 -0.00000001 -0. ] + [-0.00000008 0.52749483 0.00000001 -0.00000002 -0.00000001] + [ 0.00000001 0.00000001 0.54605781 -0. -0.00000005] + [-0.00000001 -0.00000002 -0. 0.52754354 -0.00000001] + [-0. -0.00000001 -0.00000005 -0.00000001 0.54512648]] - [[ 0.53004807 0.00000002 0. 0.00000001 -0. ] - [ 0.00000002 0.53003083 0. -0.00000001 -0. ] - [ 0. 0. 0.54606372 0. 0.00000009] - [ 0.00000001 -0.00000001 0. 0.52993693 0. ] - [-0. -0. 0.00000009 0. 0.54513254]]]] -overlap matrix: [[[[ 1. -0. -0. -0. -0.] - [-0. 1. 0. 0. -0.] - [-0. 0. 1. 0. -0.] - [-0. 0. 0. 1. 0.] - [-0. -0. -0. 0. 1.]] + [[ 0.53329644 -0.00000001 0.00000001 0.00000001 0. ] + [-0.00000001 0.53328545 0. -0.00000009 -0.00000001] + [ 0.00000001 0. 0.54606967 -0. 0.00000005] + [ 0.00000001 -0.00000009 -0. 0.53323625 -0. ] + [ 0. -0.00000001 0.00000005 -0. 0.54513838]]]] +overlap matrix: [[[[ 1. 0. -0. 0. 0.] + [ 0. 1. -0. 0. 0.] + [-0. -0. 1. 0. 0.] + [ 0. 0. 0. 1. -0.] + [ 0. 0. 0. -0. 1.]] - [[ 1. 0. -0. 0. 0.] - [ 0. 1. 0. -0. -0.] - [-0. 0. 1. -0. 0.] - [ 0. -0. -0. 1. -0.] - [ 0. -0. 0. -0. 1.]]]] + [[ 1. -0. 0. 0. -0.] + [-0. 1. -0. 0. 0.] + [ 0. -0. 1. 0. 0.] + [ 0. 0. 0. 1. -0.] + [-0. 0. 0. -0. 1.]]]] diff --git a/python/converters/plovasp/test/_proj_group/two_site/DOSCAR b/python/converters/plovasp/test/_proj_group/two_site/DOSCAR index 5905ebcf..5dc1e575 100644 --- a/python/converters/plovasp/test/_proj_group/two_site/DOSCAR +++ b/python/converters/plovasp/test/_proj_group/two_site/DOSCAR @@ -3,7 +3,7 @@ 1.000000000000000E-004 CAR unknown system - 13.00000000 -2.00000000 501 7.18104051 1.00000000 + 13.00000000 -2.00000000 501 7.18103677 1.00000000 -2.000 0.4000E+03 0.1200E+02 -1.970 0.0000E+00 0.1200E+02 -1.940 0.0000E+00 0.1200E+02 @@ -46,12 +46,12 @@ -0.830 0.0000E+00 0.1200E+02 -0.800 0.0000E+00 0.1200E+02 -0.770 0.0000E+00 0.1200E+02 - -0.740 0.2488E-27 0.1200E+02 - -0.710 0.4836E-10 0.1200E+02 - -0.680 0.2483E-01 0.1200E+02 - -0.650 0.8302E+01 0.1225E+02 - -0.620 0.6672E-02 0.1225E+02 - -0.590 0.7903E-04 0.1225E+02 + -0.740 0.2515E-27 0.1200E+02 + -0.710 0.4869E-10 0.1200E+02 + -0.680 0.2487E-01 0.1200E+02 + -0.650 0.8304E+01 0.1225E+02 + -0.620 0.4638E-02 0.1225E+02 + -0.590 0.7870E-04 0.1225E+02 -0.560 0.0000E+00 0.1225E+02 -0.530 0.0000E+00 0.1225E+02 -0.500 0.0000E+00 0.1225E+02 @@ -165,19 +165,19 @@ 2.740 0.0000E+00 0.1225E+02 2.770 0.0000E+00 0.1225E+02 2.800 0.0000E+00 0.1225E+02 - 2.830 0.2888E-32 0.1225E+02 - 2.860 0.6556E-13 0.1225E+02 - 2.890 0.7723E-02 0.1225E+02 - 2.920 0.1789E+02 0.1279E+02 - 2.950 0.3208E+02 0.1375E+02 - 2.980 0.2734E-01 0.1375E+02 - 3.010 0.2610E-40 0.1375E+02 - 3.040 0.2462E-18 0.1375E+02 - 3.070 0.1786E-04 0.1375E+02 - 3.100 -0.2492E+01 0.1368E+02 - 3.130 0.6907E+02 0.1575E+02 - 3.160 0.8437E-01 0.1575E+02 - 3.190 0.2233E-06 0.1575E+02 + 2.830 0.2911E-32 0.1225E+02 + 2.860 0.6591E-13 0.1225E+02 + 2.890 0.7741E-02 0.1225E+02 + 2.920 0.1791E+02 0.1279E+02 + 2.950 0.3206E+02 0.1375E+02 + 2.980 0.2728E-01 0.1375E+02 + 3.010 0.2638E-40 0.1375E+02 + 3.040 0.2480E-18 0.1375E+02 + 3.070 0.1792E-04 0.1375E+02 + 3.100 -0.2494E+01 0.1368E+02 + 3.130 0.6908E+02 0.1575E+02 + 3.160 0.8491E-01 0.1575E+02 + 3.190 0.2227E-06 0.1575E+02 3.220 0.0000E+00 0.1575E+02 3.250 0.0000E+00 0.1575E+02 3.280 0.0000E+00 0.1575E+02 @@ -237,14 +237,14 @@ 4.900 0.0000E+00 0.1575E+02 4.930 0.0000E+00 0.1575E+02 4.960 0.0000E+00 0.1575E+02 - 4.990 0.2804E-24 0.1575E+02 - 5.020 0.7076E-08 0.1575E+02 + 4.990 0.2836E-24 0.1575E+02 + 5.020 0.7114E-08 0.1575E+02 5.050 0.2460E+00 0.1576E+02 - 5.080 0.5234E+02 0.1733E+02 + 5.080 0.5233E+02 0.1733E+02 5.110 -0.2541E+01 0.1725E+02 5.140 0.5149E+02 0.1880E+02 - 5.170 -0.1527E+01 0.1875E+02 - 5.200 0.5141E-05 0.1875E+02 + 5.170 -0.1525E+01 0.1875E+02 + 5.200 0.5125E-05 0.1875E+02 5.230 0.0000E+00 0.1875E+02 5.260 0.0000E+00 0.1875E+02 5.290 0.0000E+00 0.1875E+02 @@ -256,13 +256,13 @@ 5.470 0.0000E+00 0.1875E+02 5.500 0.0000E+00 0.1875E+02 5.530 0.0000E+00 0.1875E+02 - 5.560 0.9782E-42 0.1875E+02 - 5.590 0.2509E-19 0.1875E+02 - 5.620 0.5062E-05 0.1875E+02 - 5.650 -0.1517E+01 0.1870E+02 + 5.560 0.1008E-41 0.1875E+02 + 5.590 0.2548E-19 0.1875E+02 + 5.620 0.5090E-05 0.1875E+02 + 5.650 -0.1519E+01 0.1870E+02 5.680 0.5148E+02 0.2025E+02 - 5.710 0.3704E-01 0.2025E+02 - 5.740 0.1305E-06 0.2025E+02 + 5.710 0.3700E-01 0.2025E+02 + 5.740 0.1308E-06 0.2025E+02 5.770 0.0000E+00 0.2025E+02 5.800 0.0000E+00 0.2025E+02 5.830 0.0000E+00 0.2025E+02 @@ -293,12 +293,12 @@ 6.580 0.0000E+00 0.2025E+02 6.610 0.0000E+00 0.2025E+02 6.640 0.0000E+00 0.2025E+02 - 6.670 0.1433E-28 0.2025E+02 - 6.700 0.1226E-10 0.2025E+02 - 6.730 0.3668E-01 0.2025E+02 - 6.760 0.2170E+02 0.2090E+02 - 6.790 0.3260E+01 0.2100E+02 - 6.820 0.9804E-03 0.2100E+02 + 6.670 0.1443E-28 0.2025E+02 + 6.700 0.1231E-10 0.2025E+02 + 6.730 0.3673E-01 0.2025E+02 + 6.760 0.2171E+02 0.2090E+02 + 6.790 0.3253E+01 0.2100E+02 + 6.820 0.9783E-03 0.2100E+02 6.850 0.0000E+00 0.2100E+02 6.880 0.0000E+00 0.2100E+02 6.910 0.0000E+00 0.2100E+02 @@ -307,12 +307,12 @@ 7.000 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0.0000E+00 0.2550E+02 7.780 0.0000E+00 0.2550E+02 7.810 0.0000E+00 0.2550E+02 @@ -347,12 +347,12 @@ 8.200 0.0000E+00 0.2550E+02 8.230 0.0000E+00 0.2550E+02 8.260 0.0000E+00 0.2550E+02 - 8.290 0.1592E-32 0.2550E+02 - 8.320 0.4435E-13 0.2550E+02 - 8.350 0.6531E-02 0.2550E+02 - 8.380 0.1623E+02 0.2599E+02 - 8.410 0.3374E+02 0.2700E+02 - 8.440 0.3142E-01 0.2700E+02 + 8.290 0.1648E-32 0.2550E+02 + 8.320 0.4506E-13 0.2550E+02 + 8.350 0.6554E-02 0.2550E+02 + 8.380 0.1624E+02 0.2599E+02 + 8.410 0.3372E+02 0.2700E+02 + 8.440 0.3143E-01 0.2700E+02 8.470 0.0000E+00 0.2700E+02 8.500 0.0000E+00 0.2700E+02 8.530 0.0000E+00 0.2700E+02 @@ -362,28 +362,28 @@ 8.650 0.0000E+00 0.2700E+02 8.680 0.0000E+00 0.2700E+02 8.710 0.0000E+00 0.2700E+02 - 8.740 0.4285E-32 0.2700E+02 - 8.770 0.5798E-13 0.2700E+02 - 8.800 0.3880E-02 0.2700E+02 - 8.830 0.6516E+01 0.2720E+02 + 8.740 0.4303E-32 0.2700E+02 + 8.770 0.5814E-13 0.2700E+02 + 8.800 0.3885E-02 0.2700E+02 + 8.830 0.6519E+01 0.2720E+02 8.860 0.6041E+02 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--- a/python/converters/plovasp/test/_proj_shell/densmat.out +++ b/python/converters/plovasp/test/_proj_shell/densmat.out @@ -1,10 +1,10 @@ -density matrix: [[[[ 0.48051804 -0.0005949 0.00000482 -0.00058151 -0.00000012] - [-0.0005949 0.48106567 0.00000231 0.00070572 -0.00001428] - [ 0.00000482 0.00000231 0.22376447 0.00000212 0. ] - [-0.00058151 0.00070572 0.00000212 0.48455262 0.00001417] - [-0.00000012 -0.00001428 0. 0.00001417 0.22394773]]]] -overlap matrix: [[[[ 0.88283208 -0. 0. 0.00000001 -0.00000001] - [-0. 0.8828321 -0. 0.00000001 -0. ] - [ 0. -0. 0.48099651 -0. -0.00000001] - [ 0.00000001 0.00000001 -0. 0.8828321 -0. ] - [-0.00000001 -0. -0.00000001 -0. 0.48082539]]]] +density matrix: [[[[ 0.48051805 -0.0005949 0.00000482 -0.00058152 -0.00000012] + [-0.0005949 0.48106567 0.00000231 0.00070569 -0.00001428] + [ 0.00000482 0.00000231 0.22376447 0.00000211 0.00000001] + [-0.00058152 0.00070569 0.00000211 0.48455262 0.00001417] + [-0.00000012 -0.00001428 0.00000001 0.00001417 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a/python/converters/plovasp/test/_proj_shell/runtest.sh b/python/converters/plovasp/test/_proj_shell/runtest.sh index 4537817b..10b8ee04 100755 --- a/python/converters/plovasp/test/_proj_shell/runtest.sh +++ b/python/converters/plovasp/test/_proj_shell/runtest.sh @@ -1 +1 @@ -PYTHONPATH=../..:../../../../c:$PYTHONPATH python $1 +PYTHONPATH=../..:../../../../../c:$PYTHONPATH python $1 diff --git a/python/converters/plovasp/test/_proj_shell/test_projshells.py b/python/converters/plovasp/test/_proj_shell/test_projshells.py index a8231323..5f4b9aeb 100644 --- a/python/converters/plovasp/test/_proj_shell/test_projshells.py +++ b/python/converters/plovasp/test/_proj_shell/test_projshells.py @@ -57,7 +57,7 @@ class TestProjectorShell(mytest.MyTestCase): for ib in xrange(ib2 - ib1 + 1): for ilm in xrange(nlm): p = self.proj_sh.proj_win[ion, isp, ik, ilm, ib] - f.write("%5i %s\n"%(ilm+1, p)) + f.write("%5i %f %f\n"%(ilm+1, p.real, p.imag)) expected_file = _rpath + 'projshells.out' self.assertFileEqual(testout, expected_file)