mirror of
https://github.com/triqs/dft_tools
synced 2024-12-21 20:03:41 +01:00
Fixed example and test case 'simple'
The test input files have been adapted to the new format of LOCPROJ.
This commit is contained in:
Oleg E. Peil
parent
9112587d18
commit
96104cf10d
@ -7,7 +7,7 @@ EMIN = -2.0
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ENCUT = 550
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ENAUG = 1100
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IBRION = -1
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ICHARG = 1
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ICHARG = 11
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ISIF = 4
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ISMEAR = -5
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ISPIN = 1
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@ -1,4 +1,4 @@
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Automatic kpoint scheme
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0
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Gamma
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3 3 3
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2 2 2
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@ -2,7 +2,6 @@
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[Shell 1]
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LSHELL = 2
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IONS = 1
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EMIN = -15.0
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EMAX = 5.0
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EWINDOW = -15.0 5.0
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File diff suppressed because it is too large
Load Diff
@ -1,10 +1,10 @@
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density matrix: [[[[ 0.54239247 -0.00069108 0.00000946 -0.0006764 -0.00000019]
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[-0.00069108 0.54295558 0.00000486 0.00082858 -0.00002492]
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[ 0.00000946 0.00000486 0.57155761 0.00000454 0.00000002]
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[-0.0006764 0.00082858 0.00000454 0.5466635 0.00002474]
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[-0.00000019 -0.00002492 0.00000002 0.00002474 0.57284184]]]]
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overlap matrix: [[[[ 1.00000008 0. -0. 0. 0. ]
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[ 0. 1.00000008 -0. -0. 0. ]
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[-0. -0. 1.00000008 -0. -0. ]
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[ 0. -0. -0. 1.00000008 -0. ]
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[ 0. 0. -0. -0. 1.00000008]]]]
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density matrix: [[[[ 0.54239242 -0.00069107 0.00000946 -0.00067639 -0.00000019]
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[-0.00069107 0.54295547 0.00000486 0.00082855 -0.00002492]
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[ 0.00000946 0.00000486 0.57155757 0.00000454 0.00000002]
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[-0.00067639 0.00082855 0.00000454 0.54666342 0.00002474]
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[-0.00000019 -0.00002492 0.00000002 0.00002474 0.57284179]]]]
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overlap matrix: [[[[ 1. -0. 0. 0. 0.]
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[-0. 1. -0. -0. 0.]
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[ 0. -0. 1. -0. -0.]
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[ 0. -0. -0. 1. 0.]
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[ 0. 0. -0. 0. 1.]]]]
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@ -1,507 +0,0 @@
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1 1 0 1
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0.1333597E+02 0.2587511E-09 0.2587511E-09 0.2587511E-09 0.4000000E-15
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1.000000000000000E-004
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CAR
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unknown system
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13.00000000 -2.00000000 501 7.60874112 1.00000000
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-2.000 0.0000E+00 0.6000E+01
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-1.970 0.0000E+00 0.6000E+01
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-1.940 0.0000E+00 0.6000E+01
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-1.910 0.0000E+00 0.6000E+01
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-1.880 0.0000E+00 0.6000E+01
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-1.850 0.0000E+00 0.6000E+01
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-1.820 0.0000E+00 0.6000E+01
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-1.790 0.0000E+00 0.6000E+01
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-1.760 0.0000E+00 0.6000E+01
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-1.730 0.0000E+00 0.6000E+01
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-1.700 0.0000E+00 0.6000E+01
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-1.670 0.0000E+00 0.6000E+01
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-1.640 0.0000E+00 0.6000E+01
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-1.610 0.0000E+00 0.6000E+01
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-1.580 0.0000E+00 0.6000E+01
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-1.550 0.0000E+00 0.6000E+01
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-1.520 0.0000E+00 0.6000E+01
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-1.490 0.0000E+00 0.6000E+01
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-1.460 0.0000E+00 0.6000E+01
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-1.430 0.0000E+00 0.6000E+01
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-1.400 0.0000E+00 0.6000E+01
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-1.370 0.0000E+00 0.6000E+01
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-1.340 0.0000E+00 0.6000E+01
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-1.310 0.0000E+00 0.6000E+01
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-1.280 0.0000E+00 0.6000E+01
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-1.250 0.0000E+00 0.6000E+01
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-1.220 0.0000E+00 0.6000E+01
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-1.190 0.0000E+00 0.6000E+01
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-1.160 0.0000E+00 0.6000E+01
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-1.130 0.0000E+00 0.6000E+01
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-1.100 0.0000E+00 0.6000E+01
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-1.070 0.0000E+00 0.6000E+01
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-1.040 0.0000E+00 0.6000E+01
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-1.010 0.0000E+00 0.6000E+01
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-0.980 0.0000E+00 0.6000E+01
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-0.950 0.0000E+00 0.6000E+01
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-0.920 0.0000E+00 0.6000E+01
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-0.890 0.0000E+00 0.6000E+01
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-0.860 0.0000E+00 0.6000E+01
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-0.830 0.0000E+00 0.6000E+01
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-0.800 0.0000E+00 0.6000E+01
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-0.770 0.0000E+00 0.6000E+01
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-0.740 0.0000E+00 0.6000E+01
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-0.710 0.0000E+00 0.6000E+01
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-0.680 0.0000E+00 0.6000E+01
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-0.650 0.6251E-04 0.6000E+01
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-0.620 0.2552E-03 0.6000E+01
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-0.590 0.5782E-03 0.6000E+01
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-0.560 0.1031E-02 0.6000E+01
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-0.530 0.1615E-02 0.6000E+01
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-0.500 0.2329E-02 0.6000E+01
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-0.470 0.3173E-02 0.6000E+01
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-0.440 0.4147E-02 0.6000E+01
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-0.410 0.5251E-02 0.6000E+01
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-0.380 0.6486E-02 0.6001E+01
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-0.350 0.7851E-02 0.6001E+01
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-0.320 0.9346E-02 0.6001E+01
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-0.290 0.1097E-01 0.6001E+01
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-0.260 0.1273E-01 0.6002E+01
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-0.230 0.1461E-01 0.6002E+01
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-0.200 0.1663E-01 0.6003E+01
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-0.170 0.1878E-01 0.6003E+01
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-0.140 0.2105E-01 0.6004E+01
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-0.110 0.2346E-01 0.6004E+01
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-0.080 0.2600E-01 0.6005E+01
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-0.050 0.2866E-01 0.6006E+01
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-0.020 0.3146E-01 0.6007E+01
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0.010 0.3439E-01 0.6008E+01
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0.040 0.3745E-01 0.6009E+01
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0.070 0.4064E-01 0.6010E+01
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0.100 0.4395E-01 0.6011E+01
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0.130 0.4740E-01 0.6013E+01
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0.160 0.5098E-01 0.6014E+01
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0.190 0.5469E-01 0.6016E+01
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0.220 0.5853E-01 0.6018E+01
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0.250 0.6250E-01 0.6019E+01
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0.280 0.6660E-01 0.6021E+01
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0.310 0.7083E-01 0.6023E+01
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0.340 0.7519E-01 0.6026E+01
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0.370 0.7968E-01 0.6028E+01
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0.400 0.8430E-01 0.6030E+01
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0.430 0.8906E-01 0.6033E+01
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0.460 0.9394E-01 0.6036E+01
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0.490 0.9895E-01 0.6039E+01
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0.520 0.1041E+00 0.6042E+01
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0.550 0.1094E+00 0.6045E+01
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0.580 0.1148E+00 0.6048E+01
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0.610 0.1203E+00 0.6052E+01
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0.640 0.1260E+00 0.6055E+01
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0.670 0.1318E+00 0.6059E+01
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0.700 0.1377E+00 0.6063E+01
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0.730 0.1437E+00 0.6068E+01
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0.760 0.1499E+00 0.6072E+01
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0.790 0.1562E+00 0.6077E+01
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0.820 0.1627E+00 0.6081E+01
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0.850 0.1693E+00 0.6086E+01
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0.880 0.1760E+00 0.6091E+01
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0.910 0.1828E+00 0.6097E+01
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0.940 0.1898E+00 0.6102E+01
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0.970 0.1969E+00 0.6108E+01
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1.000 0.2041E+00 0.6114E+01
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1.030 0.2114E+00 0.6120E+01
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1.060 0.2189E+00 0.6127E+01
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1.090 0.2265E+00 0.6134E+01
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1.120 0.2343E+00 0.6141E+01
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1.150 0.2422E+00 0.6148E+01
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1.180 0.2502E+00 0.6155E+01
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1.210 0.2583E+00 0.6163E+01
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1.240 0.2666E+00 0.6171E+01
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1.270 0.2750E+00 0.6179E+01
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1.300 0.2835E+00 0.6187E+01
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1.330 0.2922E+00 0.6196E+01
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1.360 0.3010E+00 0.6205E+01
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1.390 0.3099E+00 0.6214E+01
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1.420 0.3189E+00 0.6223E+01
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1.450 0.3281E+00 0.6233E+01
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1.480 0.3374E+00 0.6243E+01
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1.510 0.3468E+00 0.6253E+01
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1.540 0.3564E+00 0.6264E+01
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1.570 0.3661E+00 0.6275E+01
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1.600 0.3760E+00 0.6286E+01
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1.630 0.3859E+00 0.6297E+01
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1.660 0.3960E+00 0.6309E+01
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1.690 0.4062E+00 0.6321E+01
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1.720 0.4166E+00 0.6333E+01
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1.750 0.4271E+00 0.6346E+01
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1.780 0.4377E+00 0.6359E+01
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1.810 0.4484E+00 0.6372E+01
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1.840 0.4593E+00 0.6386E+01
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1.870 0.4703E+00 0.6400E+01
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1.900 0.4814E+00 0.6414E+01
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1.930 0.4927E+00 0.6429E+01
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1.960 0.5041E+00 0.6443E+01
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1.990 0.5156E+00 0.6459E+01
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2.020 0.5273E+00 0.6474E+01
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2.050 0.5390E+00 0.6490E+01
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2.080 0.5510E+00 0.6507E+01
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2.110 0.5630E+00 0.6523E+01
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2.140 0.5752E+00 0.6541E+01
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2.170 0.5875E+00 0.6558E+01
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2.200 0.5999E+00 0.6576E+01
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2.230 0.6125E+00 0.6594E+01
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2.260 0.6252E+00 0.6613E+01
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2.290 0.6380E+00 0.6632E+01
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2.320 0.6510E+00 0.6651E+01
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2.350 0.6641E+00 0.6671E+01
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2.380 0.6773E+00 0.6691E+01
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2.410 0.6906E+00 0.6711E+01
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2.440 0.7041E+00 0.6732E+01
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2.470 0.7177E+00 0.6753E+01
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2.500 0.7314E+00 0.6775E+01
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2.530 0.7453E+00 0.6797E+01
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2.560 0.7593E+00 0.6820E+01
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2.590 0.7734E+00 0.6843E+01
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2.620 0.7877E+00 0.6866E+01
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2.650 0.8021E+00 0.6890E+01
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2.680 0.8166E+00 0.6914E+01
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2.710 0.8313E+00 0.6939E+01
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2.740 0.8460E+00 0.6964E+01
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2.770 0.7408E+01 0.7618E+01
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2.800 0.4811E+01 0.7800E+01
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2.830 0.2772E+01 0.7913E+01
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2.860 0.1292E+01 0.7972E+01
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2.890 0.3701E+00 0.7996E+01
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2.920 0.6406E-02 0.8000E+01
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2.950 0.6159E-06 0.8000E+01
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2.980 0.3448E-03 0.8000E+01
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3.010 0.1322E-02 0.8000E+01
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3.040 0.2931E-02 0.8000E+01
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3.070 0.5173E-02 0.8000E+01
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3.100 0.8047E-02 0.8000E+01
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3.130 0.1155E-01 0.8001E+01
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3.160 0.1569E-01 0.8001E+01
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3.190 0.2047E-01 0.8002E+01
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3.220 0.2587E-01 0.8002E+01
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3.250 0.3191E-01 0.8003E+01
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3.280 0.3858E-01 0.8004E+01
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3.310 0.4588E-01 0.8006E+01
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3.340 0.5381E-01 0.8007E+01
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3.370 0.6238E-01 0.8009E+01
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3.400 0.7158E-01 0.8011E+01
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3.430 0.8141E-01 0.8013E+01
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3.460 0.9188E-01 0.8016E+01
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3.490 0.1030E+00 0.8019E+01
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3.520 0.1147E+00 0.8022E+01
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3.550 0.1271E+00 0.8025E+01
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3.580 0.1401E+00 0.8029E+01
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3.610 0.1537E+00 0.8034E+01
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3.640 0.1680E+00 0.8039E+01
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3.670 0.1828E+00 0.8044E+01
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3.700 0.1984E+00 0.8050E+01
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3.730 0.2145E+00 0.8056E+01
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3.760 0.2313E+00 0.8063E+01
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3.790 0.2487E+00 0.8070E+01
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3.820 0.2668E+00 0.8077E+01
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3.850 0.2855E+00 0.8086E+01
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||||
3.880 0.3048E+00 0.8095E+01
|
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3.910 0.3248E+00 0.8104E+01
|
||||
3.940 0.3453E+00 0.8114E+01
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3.970 0.3666E+00 0.8125E+01
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4.000 0.3884E+00 0.8136E+01
|
||||
4.030 0.4109E+00 0.8148E+01
|
||||
4.060 0.4340E+00 0.8161E+01
|
||||
4.090 0.4578E+00 0.8174E+01
|
||||
4.120 0.4821E+00 0.8188E+01
|
||||
4.150 0.5072E+00 0.8203E+01
|
||||
4.180 0.5328E+00 0.8219E+01
|
||||
4.210 0.5591E+00 0.8235E+01
|
||||
4.240 0.5860E+00 0.8252E+01
|
||||
4.270 0.6135E+00 0.8270E+01
|
||||
4.300 0.6417E+00 0.8289E+01
|
||||
4.330 0.6705E+00 0.8309E+01
|
||||
4.360 0.7000E+00 0.8329E+01
|
||||
4.390 0.7300E+00 0.8351E+01
|
||||
4.420 0.7607E+00 0.8373E+01
|
||||
4.450 0.7921E+00 0.8396E+01
|
||||
4.480 0.8240E+00 0.8421E+01
|
||||
4.510 0.8567E+00 0.8446E+01
|
||||
4.540 0.8899E+00 0.8472E+01
|
||||
4.570 0.9238E+00 0.8499E+01
|
||||
4.600 0.9583E+00 0.8527E+01
|
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4.630 0.9934E+00 0.8557E+01
|
||||
4.660 0.1029E+01 0.8587E+01
|
||||
4.690 0.1066E+01 0.8618E+01
|
||||
4.720 0.1103E+01 0.8651E+01
|
||||
4.750 0.1140E+01 0.8685E+01
|
||||
4.780 0.1179E+01 0.8719E+01
|
||||
4.810 0.4971E+01 0.8766E+01
|
||||
4.840 0.1381E+01 0.9298E+01
|
||||
4.870 0.1327E+01 0.9339E+01
|
||||
4.900 0.1274E+01 0.9378E+01
|
||||
4.930 0.1223E+01 0.9415E+01
|
||||
4.960 0.1172E+01 0.9451E+01
|
||||
4.990 0.1122E+01 0.9486E+01
|
||||
5.020 0.1074E+01 0.9519E+01
|
||||
5.050 0.1027E+01 0.9550E+01
|
||||
5.080 0.9803E+00 0.9580E+01
|
||||
5.110 0.9350E+00 0.9609E+01
|
||||
5.140 0.8908E+00 0.9636E+01
|
||||
5.170 0.8477E+00 0.9662E+01
|
||||
5.200 0.8057E+00 0.9687E+01
|
||||
5.230 0.7647E+00 0.9711E+01
|
||||
5.260 0.7248E+00 0.9733E+01
|
||||
5.290 0.6859E+00 0.9754E+01
|
||||
5.320 0.6482E+00 0.9774E+01
|
||||
5.350 0.6115E+00 0.9793E+01
|
||||
5.380 0.5758E+00 0.9811E+01
|
||||
5.410 0.5413E+00 0.9828E+01
|
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5.440 0.5078E+00 0.9844E+01
|
||||
5.470 0.4754E+00 0.9858E+01
|
||||
5.500 0.4440E+00 0.9872E+01
|
||||
5.530 0.4137E+00 0.9885E+01
|
||||
5.560 0.3845E+00 0.9897E+01
|
||||
5.590 0.3564E+00 0.9908E+01
|
||||
5.620 0.3293E+00 0.9918E+01
|
||||
5.650 0.3033E+00 0.9928E+01
|
||||
5.680 0.2784E+00 0.9936E+01
|
||||
5.710 0.2545E+00 0.9944E+01
|
||||
5.740 0.2317E+00 0.9952E+01
|
||||
5.770 0.2100E+00 0.9958E+01
|
||||
5.800 0.1893E+00 0.9964E+01
|
||||
5.830 0.1697E+00 0.9970E+01
|
||||
5.860 0.1512E+00 0.9975E+01
|
||||
5.890 0.1338E+00 0.9979E+01
|
||||
5.920 0.1174E+00 0.9983E+01
|
||||
5.950 0.1021E+00 0.9986E+01
|
||||
5.980 0.8783E-01 0.9989E+01
|
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6.010 0.7466E-01 0.9991E+01
|
||||
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||||
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||||
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||||
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|
||||
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||||
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|
||||
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||||
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|
||||
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12.550 0.1621E+00 0.1780E+02
|
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|
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|
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|
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|
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|
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|
||||
13.000 0.1254E+00 0.1786E+02
|
||||
@ -1,278 +0,0 @@
|
||||
1 1 1 1
|
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0.1333597E+02 0.2587511E-09 0.2587511E-09 0.2587511E-09 0.4000000E-15
|
||||
1.000000000000000E-004
|
||||
CAR
|
||||
unknown system
|
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11 8 32
|
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|
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0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1250000E+00
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1 -31.021111 1.000000
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|
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|
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|
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|
||||
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|
||||
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|
||||
31 90.212352 0.000000
|
||||
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|
||||
|
||||
0.5000000E+00 0.0000000E+00 0.0000000E+00 0.1250000E+00
|
||||
1 -31.933859 1.000000
|
||||
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|
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|
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|
||||
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|
||||
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|
||||
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|
||||
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||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
24 59.480652 0.000000
|
||||
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|
||||
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|
||||
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|
||||
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|
||||
29 73.053660 0.000000
|
||||
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|
||||
31 76.351795 0.000000
|
||||
32 81.860817 0.000000
|
||||
|
||||
0.0000000E+00 0.5000000E+00 0.0000000E+00 0.1250000E+00
|
||||
1 -31.933793 1.000000
|
||||
2 -31.274078 1.000000
|
||||
3 -31.002789 1.000000
|
||||
4 2.751975 1.000000
|
||||
5 4.826515 1.000000
|
||||
6 7.608206 0.505538
|
||||
7 8.447936 0.013703
|
||||
8 8.805647 0.000000
|
||||
9 10.160418 0.000000
|
||||
10 16.238920 0.000000
|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
20 50.270835 0.000000
|
||||
21 53.534457 0.000000
|
||||
22 54.514850 0.000000
|
||||
23 57.450381 0.000000
|
||||
24 59.480660 0.000000
|
||||
25 60.310990 0.000000
|
||||
26 61.311383 0.000000
|
||||
27 65.711111 0.000000
|
||||
28 66.022767 0.000000
|
||||
29 73.053657 0.000000
|
||||
30 74.112794 0.000000
|
||||
31 76.351794 0.000000
|
||||
32 81.860816 0.000000
|
||||
|
||||
0.5000000E+00 0.5000000E+00 0.0000000E+00 0.1250000E+00
|
||||
1 -31.948528 1.000000
|
||||
2 -31.310684 1.000000
|
||||
3 -30.950673 1.000000
|
||||
4 2.741003 1.000000
|
||||
5 4.836373 1.000000
|
||||
6 7.603011 0.595059
|
||||
7 8.460253 0.010175
|
||||
8 8.831092 0.000000
|
||||
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|
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||||
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|
||||
|
||||
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|
||||
|
||||
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|
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|
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|
||||
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|
||||
|
||||
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|
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||||
|
||||
k-point: 6 spin: 1
|
||||
|
||||
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||||
|
||||
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|
||||
|
||||
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|
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||||
|
||||
k-point: 8 spin: 1
|
||||
|
||||
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|
||||
16 -0.0000000 0.0000000 -0.0000000 0.0000000 -0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 -0.0000000
|
||||
17 0.0000000 -0.0000000 0.0000001 -0.0000001 -0.0000002 0.0000001 0.0000000 -0.0000000 -0.0000000 0.0000000
|
||||
18 0.0000191 -0.0000073 0.0974149 -0.0371444 0.1017636 -0.0388026 -0.0000009 0.0000003 -0.0111942 0.0042684
|
||||
19 0.0000004 -0.0000001 0.1017412 -0.0387941 -0.0973925 0.0371359 0.0000369 -0.0000141 -0.0002578 0.0000983
|
||||
20 0.0000329 -0.0000126 0.0078179 -0.0029810 0.0077994 -0.0029739 0.0000000 -0.0000000 0.1407493 -0.0536679
|
||||
21 0.0000000 -0.0000000 -0.0000000 0.0000000 0.0000001 -0.0000000 -0.0000000 0.0000000 0.0000000 -0.0000000
|
||||
22 0.0000000 -0.0000000 -0.0000000 0.0000000 -0.0000000 0.0000000 -0.0000000 0.0000000 0.0000000 -0.0000000
|
||||
23 0.0000209 -0.0000080 0.0001095 -0.0000418 0.0001097 -0.0000418 -0.0000001 0.0000000 -0.0002293 0.0000874
|
||||
24 -0.0000000 0.0000000 0.0000000 -0.0000000 -0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 -0.0000000
|
||||
25 0.0000000 -0.0000000 -0.0000000 0.0000000 0.0000000 -0.0000000 -0.0000000 0.0000000 0.0000000 -0.0000000
|
||||
26 -0.0000000 0.0000000 0.0000000 -0.0000000 -0.0000000 0.0000000 -0.0000000 0.0000000 0.0000000 -0.0000000
|
||||
27 0.0000000 -0.0000000 -0.0000000 0.0000000 0.0000000 -0.0000000 -0.0000000 0.0000000 -0.0000000 0.0000000
|
||||
28 0.0000000 -0.0000000 0.0000000 -0.0000000 -0.0000000 0.0000000 -0.0000000 0.0000000 0.0000000 -0.0000000
|
||||
29 0.0000000 -0.0000000 0.0000000 -0.0000000 0.0000000 -0.0000000 0.0000000 -0.0000000 0.0000000 -0.0000000
|
||||
30 -0.0000001 0.0000000 -0.0000518 0.0000198 0.0000518 -0.0000198 0.0000061 -0.0000023 0.0000001 -0.0000000
|
||||
31 0.0000000 -0.0000000 0.0000595 -0.0000227 -0.0000580 0.0000221 0.0002120 -0.0000808 0.0000004 -0.0000002
|
||||
32 -0.0000108 0.0000041 -0.0001899 0.0000724 -0.0001903 0.0000726 0.0000008 -0.0000003 -0.0000909 0.0000347
|
||||
|
||||
@ -4,7 +4,8 @@ Test suite for module `plotools`.
|
||||
import unittest
|
||||
|
||||
if __name__ == '__main__':
|
||||
suite = unittest.TestLoader().discover('./')
|
||||
# suite = unittest.TestLoader().discover('./')
|
||||
suite = unittest.TestLoader().discover('./', pattern='test_two*')
|
||||
unittest.TextTestRunner(verbosity=2, buffer=True).run(suite)
|
||||
# unittest.TextTestRunner(verbosity=2, buffer=False).run(suite)
|
||||
|
||||
|
||||
@ -4,8 +4,6 @@ import rpath
|
||||
_rpath = os.path.dirname(rpath.__file__) + '/'
|
||||
|
||||
import numpy as np
|
||||
import pytriqs.applications.dft.converters.plovasp.vaspio as vaspio
|
||||
import pytriqs.applications.dft.converters.plovasp.elstruct as elstruct
|
||||
from pytriqs.applications.dft.converters.plovasp.inpconf import ConfigParameters
|
||||
from pytriqs.applications.dft.converters.plovasp.proj_shell import ProjectorShell
|
||||
from pytriqs.applications.dft.converters.plovasp.proj_group import ProjectorGroup
|
||||
|
||||
@ -4,8 +4,8 @@ import rpath
|
||||
_rpath = os.path.dirname(rpath.__file__) + '/'
|
||||
|
||||
import numpy as np
|
||||
import pytriqs.applications.dft.converters.plovasp.vaspio as vaspio
|
||||
import pytriqs.applications.dft.converters.plovasp.elstruct as elstruct
|
||||
from pytriqs.applications.dft.converters.plovasp.vaspio import VaspData
|
||||
from pytriqs.applications.dft.converters.plovasp.elstruct import ElectronicStructure
|
||||
from pytriqs.applications.dft.converters.plovasp.inpconf import ConfigParameters
|
||||
from pytriqs.applications.dft.converters.plovasp.proj_shell import ProjectorShell
|
||||
from pytriqs.applications.dft.converters.plovasp.proj_group import ProjectorGroup
|
||||
@ -30,11 +30,11 @@ class TestProjectorGroup(mytest.MyTestCase):
|
||||
conf_file = _rpath + 'example.cfg'
|
||||
self.pars = ConfigParameters(conf_file)
|
||||
self.pars.parse_input()
|
||||
vasp_data = vaspio.VaspData(_rpath + 'one_site/')
|
||||
self.el_struct = elstruct.ElectronicStructure(vasp_data)
|
||||
vasp_data = VaspData(_rpath + 'one_site/')
|
||||
self.el_struct = ElectronicStructure(vasp_data)
|
||||
|
||||
efermi = vasp_data.doscar.efermi
|
||||
self.eigvals = vasp_data.eigenval.eigs - efermi
|
||||
efermi = self.el_struct.efermi
|
||||
self.eigvals = self.el_struct.eigvals - efermi
|
||||
|
||||
self.proj_sh = ProjectorShell(self.pars.shells[0], vasp_data.plocar.plo, vasp_data.plocar.proj_params, 0)
|
||||
self.proj_gr = ProjectorGroup(self.pars.groups[0], [self.proj_sh], self.eigvals)
|
||||
|
||||
@ -4,8 +4,8 @@ import rpath
|
||||
_rpath = os.path.dirname(rpath.__file__) + '/'
|
||||
|
||||
import numpy as np
|
||||
import pytriqs.applications.dft.converters.plovasp.vaspio as vaspio
|
||||
import pytriqs.applications.dft.converters.plovasp.elstruct as elstruct
|
||||
from pytriqs.applications.dft.converters.plovasp.vaspio import VaspData
|
||||
from pytriqs.applications.dft.converters.plovasp.elstruct import ElectronicStructure
|
||||
from pytriqs.applications.dft.converters.plovasp.inpconf import ConfigParameters
|
||||
from pytriqs.applications.dft.converters.plovasp.proj_shell import ProjectorShell
|
||||
from pytriqs.applications.dft.converters.plovasp.proj_group import ProjectorGroup
|
||||
@ -31,11 +31,11 @@ class TestSelectBands(mytest.MyTestCase):
|
||||
conf_file = _rpath + 'simple.cfg'
|
||||
self.pars = ConfigParameters(conf_file)
|
||||
self.pars.parse_input()
|
||||
vasp_data = vaspio.VaspData(_rpath + 'simple/')
|
||||
self.el_struct = elstruct.ElectronicStructure(vasp_data)
|
||||
vasp_data = VaspData(_rpath + 'simple/')
|
||||
self.el_struct = ElectronicStructure(vasp_data)
|
||||
|
||||
efermi = vasp_data.doscar.efermi
|
||||
self.eigvals = vasp_data.eigenval.eigs - efermi
|
||||
efermi = self.el_struct.efermi
|
||||
self.eigvals = self.el_struct.eigvals - efermi
|
||||
|
||||
self.proj_sh = ProjectorShell(self.pars.shells[0], vasp_data.plocar.plo, vasp_data.plocar.proj_params, 0)
|
||||
self.proj_gr = ProjectorGroup(self.pars.groups[0], [self.proj_sh], self.eigvals)
|
||||
|
||||
Loading…
Reference in New Issue
Block a user