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Added a test to '_proj_group' test suite

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Added a test comparing two-site density and overlap matrices.
This commit is contained in:
Oleg E. Peil 2015-11-18 19:02:21 +01:00
parent 4af8406b4c
commit 61cb087561
35 changed files with 33636 additions and 1959 deletions
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6 -0.0000000 0.0000000 -0.0000000 0.0000000 -0.0000000 0.0000000 -0.0000000 0.0000000 -0.0000000 0.0000000
7 -0.2330159 0.3163209 0.0039752 -0.0053964 -0.2383205 0.3235220 0.3284270 -0.4458423 -0.0042420 0.0057586
8 -0.4591349 0.6229892 0.0063464 -0.0086113 0.0076333 -0.0103574 -0.2537625 0.3443243 -0.0026448 0.0035886
9 -0.0080250 0.0108360 -0.3655828 0.4936379 -0.0030318 0.0040938 0.0002161 -0.0002918 0.3673121 -0.4959729
10 0.0110097 -0.0150159 0.0003450 -0.0004705 -0.0066299 0.0090424 -0.0164652 0.0224566 0.0001700 -0.0002319
11 -0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 -0.0000000 0.0000000 -0.0000000 0.0000000 -0.0000000
12 0.0000000 -0.0000000 0.0000000 -0.0000000 0.0000000 -0.0000000 -0.0000000 0.0000000 -0.0000000 0.0000000
13 0.0001409 -0.0001913 -0.0710710 0.0964787 0.0001268 -0.0001721 -0.0000100 0.0000136 -0.0713137 0.0968082
14 -0.0498012 0.0676716 0.0000764 -0.0001038 0.0342685 -0.0465653 0.0773897 -0.1051598 -0.0000386 0.0000525
15 -0.0000000 0.0000000 -0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 -0.0000000 -0.0000000 0.0000000
16 0.0195398 -0.0268494 -0.0000891 0.0001225 -0.0590975 0.0812052 -0.0299923 0.0412120 -0.0004007 0.0005506
17 -0.0550390 0.0791146 0.0000534 -0.0000768 0.0000530 -0.0000762 -0.0285922 0.0410992 0.0001275 -0.0001832
18 -0.0000000 0.0000000 -0.0000000 0.0000000 -0.0000000 0.0000000 -0.0000000 0.0000000 -0.0000000 0.0000000
19 0.0000000 -0.0000000 0.0000000 -0.0000000 -0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 -0.0000000
20 -0.0057403 0.0077720 -0.0000248 0.0000336 -0.0794672 0.1075925 0.0089318 -0.0120930 0.0001503 -0.0002035
21 -0.0000000 0.0000000 -0.0000000 0.0000000 -0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 -0.0000000
22 -0.0000221 0.0000300 -0.0406105 0.0550578 -0.0000034 0.0000047 0.0001057 -0.0001433 -0.0406747 0.0551449
23 -0.0000000 0.0000000 -0.0000000 0.0000000 0.0000000 -0.0000000 -0.0000000 0.0000000 -0.0000000 0.0000000
24 -0.0741164 0.1005500 0.0000997 -0.0001352 -0.0000380 0.0000516 -0.0383788 0.0520667 0.0000022 -0.0000029
25 -0.0001109 0.0001506 -0.0504075 0.0684593 -0.0000758 0.0001029 -0.0001517 0.0002060 0.0504810 -0.0685592
26 0.0000000 -0.0000000 -0.0000000 0.0000000 -0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 -0.0000000
27 0.0048728 -0.0066317 0.0001663 -0.0002263 0.0331622 -0.0451321 -0.0075099 0.0102206 -0.0001578 0.0002148
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 0.0000555 -0.0000753 0.0531956 -0.0721659 0.0001304 -0.0001769 0.0000282 -0.0000382 -0.0531969 0.0721676
31 -0.0352001 0.0476580 -0.0000219 0.0000297 0.0175865 -0.0238107 0.0547102 -0.0740731 0.0000467 -0.0000632
32 0.0000000 -0.0000000 0.0000000 -0.0000000 -0.0000000 0.0000000 -0.0000000 0.0000000 0.0000000 -0.0000000
k-point: 8 spin: 1
band n= 1 lm= dz2 n= 1 lm= dxz n= 1 lm= dyz n= 1 lm= dx2-y2 n= 1 lm= dxy
1 -0.0000000 0.0000000 0.0000000 -0.0000000 -0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 -0.0000000
2 -0.0000000 0.0000000 0.0000000 -0.0000000 -0.0000000 0.0000000 -0.0000000 0.0000000 -0.0000000 0.0000000
3 0.0000000 -0.0000000 -0.0000000 0.0000000 0.0000000 -0.0000000 -0.0000000 0.0000000 0.0000000 -0.0000000
4 0.9193809 -0.3505612 0.0001047 -0.0000399 0.0001055 -0.0000402 0.0004146 -0.0001581 0.0031088 -0.0011854
5 0.0004145 -0.0001581 -0.0001771 0.0000675 0.0001788 -0.0000682 -0.9193204 0.3505381 0.0000014 -0.0000006
6 -0.0000001 0.0000000 -0.6415065 0.2446073 0.6420946 -0.2448315 0.0002553 -0.0000973 -0.0001819 0.0000694
7 -0.0007352 0.0002803 0.6294267 -0.2400013 0.6289007 -0.2398007 0.0000010 -0.0000004 0.1786599 -0.0681232
8 -0.0028971 0.0011047 -0.1264818 0.0482277 -0.1261138 0.0480874 -0.0000001 0.0000000 0.8897825 -0.3392753
9 0.0000000 -0.0000000 -0.0000000 0.0000000 -0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 -0.0000000
10 0.0000000 -0.0000000 -0.0000000 0.0000000 0.0000000 -0.0000000 -0.0000000 0.0000000 0.0000000 -0.0000000
11 0.0000000 -0.0000000 -0.0000000 0.0000000 -0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 -0.0000000
12 -0.0959527 0.0365869 -0.0000057 0.0000022 -0.0000054 0.0000021 -0.0000555 0.0000212 0.0013106 -0.0004997
13 0.0000564 -0.0000215 -0.0000088 0.0000034 0.0000083 -0.0000032 -0.0966100 0.0368375 -0.0000008 0.0000003
14 -0.0000341 0.0000130 0.0001485 -0.0000566 0.0001487 -0.0000567 -0.0000003 0.0000001 -0.0004372 0.0001667
15 -0.0003838 0.0001463 0.0000568 -0.0000217 0.0000566 -0.0000216 0.0000005 -0.0000002 0.0005492 -0.0002094
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

0
python/vasp/examples/simple/REPORT Normal file
View File

0
python/vasp/examples/simple/WAVECAR Normal file
View File

9
python/vasp/examples/simple/XDATCAR Normal file
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@ -0,0 +1,9 @@
unknown system
1
-1.493900 1.493900 1.493900
1.493900 -1.493900 1.493900
1.493900 1.493900 -1.493900
V
1
Direct configuration= 1
0.00000000 0.00000000 0.00000000

3102
python/vasp/examples/simple/vasprun.xml Normal file
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File diff suppressed because it is too large Load Diff

0
python/vasp/test/_inpconf/test_inpconf.py → python/vasp/test/_inpconf/test_all.py
View File

0
python/vasp/test/_plotools/test_plotools.py → python/vasp/test/_plotools/test_all.py
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0
python/vasp/test/_proj_group/__init__.py Normal file
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7
python/vasp/test/_proj_group/example_two_site.cfg Normal file
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@ -0,0 +1,7 @@
[Shell 1]
LSHELL = 2
IONS = 1 2
EWINDOW = -10.0 4.0

1
python/vasp/test/_proj_group/mytest.py
View File

@ -17,6 +17,7 @@ class MyTestCase(unittest.TestCase):
Initializes a custom equality function for comparing numpy arrays.
"""
super(MyTestCase, self).__init__(*args, **kwargs)
np.set_printoptions(suppress=True)
self.addTypeEqualityFunc(np.ndarray, self.is_arrays_equal)
def is_arrays_equal(self, arr1, arr2, msg=None):

22
python/vasp/test/_proj_group/projortho_2site.out Normal file
View File

@ -0,0 +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]]
[[ 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.]]
[[ 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.]]]]

61
python/vasp/test/_proj_group/test_two_site.py Normal file
View File

@ -0,0 +1,61 @@
import os
import rpath
_rpath = os.path.dirname(rpath.__file__) + '/'
import numpy as np
import vaspio
import elstruct
from inpconf import ConfigParameters
from proj_shell import ProjectorShell
from proj_group import ProjectorGroup
import mytest
################################################################################
#
# TestProjectorGroup
#
################################################################################
class TestProjectorGroupTwoSite(mytest.MyTestCase):
"""
Tests for a two-site problem.
Class:
ProjectorGroup(sh_pars, proj_raw)
Scenarios:
- **test** that orthogonalization is correct
"""
def setUp(self):
conf_file = _rpath + 'example_two_site.cfg'
self.pars = ConfigParameters(conf_file)
self.pars.parse_input()
vasp_data = vaspio.VaspData(_rpath + 'two_site/')
self.el_struct = elstruct.ElectronicStructure(vasp_data)
efermi = vasp_data.doscar.efermi
self.eigvals = vasp_data.eigenval.eigs - efermi
ferw = vasp_data.eigenval.ferw
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, ferw)
# Scenario 1
def test_ortho(self):
self.proj_gr.orthogonalize()
dens_mat, overl = self.proj_sh.density_matrix(self.el_struct)
testout = _rpath + 'projortho_2site.out.test'
with open(testout, 'wt') as f:
f.write("density matrix: %s\n"%(dens_mat))
f.write("overlap matrix: %s\n"%(overl))
self.assertEqual(overl[0, 0, ...], np.eye(5))
self.assertEqual(overl[0, 1, ...], np.eye(5))
expected_file = _rpath + 'projortho_2site.out'
self.assertFileEqual(testout, expected_file)

507
python/vasp/test/_proj_group/two_site/DOSCAR Normal file
View File

@ -0,0 +1,507 @@
2 2 0 1
0.1333597E+02 0.2987800E-09 0.2987800E-09 0.2987800E-09 0.4000000E-15
1.000000000000000E-004
CAR
unknown system
13.00000000 -2.00000000 501 7.18104051 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
-1.910 0.0000E+00 0.1200E+02
-1.880 0.0000E+00 0.1200E+02
-1.850 0.0000E+00 0.1200E+02
-1.820 0.0000E+00 0.1200E+02
-1.790 0.0000E+00 0.1200E+02
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-0.650 0.8302E+01 0.1225E+02
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-0.200 0.0000E+00 0.1225E+02
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-0.110 0.0000E+00 0.1225E+02
-0.080 0.0000E+00 0.1225E+02
-0.050 0.0000E+00 0.1225E+02
-0.020 0.0000E+00 0.1225E+02
0.010 0.0000E+00 0.1225E+02
0.040 0.0000E+00 0.1225E+02
0.070 0.0000E+00 0.1225E+02
0.100 0.0000E+00 0.1225E+02
0.130 0.0000E+00 0.1225E+02
0.160 0.0000E+00 0.1225E+02
0.190 0.0000E+00 0.1225E+02
0.220 0.0000E+00 0.1225E+02
0.250 0.0000E+00 0.1225E+02
0.280 0.0000E+00 0.1225E+02
0.310 0.0000E+00 0.1225E+02
0.340 0.0000E+00 0.1225E+02
0.370 0.0000E+00 0.1225E+02
0.400 0.0000E+00 0.1225E+02
0.430 0.0000E+00 0.1225E+02
0.460 0.0000E+00 0.1225E+02
0.490 0.0000E+00 0.1225E+02
0.520 0.0000E+00 0.1225E+02
0.550 0.0000E+00 0.1225E+02
0.580 0.0000E+00 0.1225E+02
0.610 0.0000E+00 0.1225E+02
0.640 0.0000E+00 0.1225E+02
0.670 0.0000E+00 0.1225E+02
0.700 0.0000E+00 0.1225E+02
0.730 0.0000E+00 0.1225E+02
0.760 0.0000E+00 0.1225E+02
0.790 0.0000E+00 0.1225E+02
0.820 0.0000E+00 0.1225E+02
0.850 0.0000E+00 0.1225E+02
0.880 0.0000E+00 0.1225E+02
0.910 0.0000E+00 0.1225E+02
0.940 0.0000E+00 0.1225E+02
0.970 0.0000E+00 0.1225E+02
1.000 0.0000E+00 0.1225E+02
1.030 0.0000E+00 0.1225E+02
1.060 0.0000E+00 0.1225E+02
1.090 0.0000E+00 0.1225E+02
1.120 0.0000E+00 0.1225E+02
1.150 0.0000E+00 0.1225E+02
1.180 0.0000E+00 0.1225E+02
1.210 0.0000E+00 0.1225E+02
1.240 0.0000E+00 0.1225E+02
1.270 0.0000E+00 0.1225E+02
1.300 0.0000E+00 0.1225E+02
1.330 0.0000E+00 0.1225E+02
1.360 0.0000E+00 0.1225E+02
1.390 0.0000E+00 0.1225E+02
1.420 0.0000E+00 0.1225E+02
1.450 0.0000E+00 0.1225E+02
1.480 0.0000E+00 0.1225E+02
1.510 0.0000E+00 0.1225E+02
1.540 0.0000E+00 0.1225E+02
1.570 0.0000E+00 0.1225E+02
1.600 0.0000E+00 0.1225E+02
1.630 0.0000E+00 0.1225E+02
1.660 0.0000E+00 0.1225E+02
1.690 0.0000E+00 0.1225E+02
1.720 0.0000E+00 0.1225E+02
1.750 0.0000E+00 0.1225E+02
1.780 0.0000E+00 0.1225E+02
1.810 0.0000E+00 0.1225E+02
1.840 0.0000E+00 0.1225E+02
1.870 0.0000E+00 0.1225E+02
1.900 0.0000E+00 0.1225E+02
1.930 0.0000E+00 0.1225E+02
1.960 0.0000E+00 0.1225E+02
1.990 0.0000E+00 0.1225E+02
2.020 0.0000E+00 0.1225E+02
2.050 0.0000E+00 0.1225E+02
2.080 0.0000E+00 0.1225E+02
2.110 0.0000E+00 0.1225E+02
2.140 0.0000E+00 0.1225E+02
2.170 0.0000E+00 0.1225E+02
2.200 0.0000E+00 0.1225E+02
2.230 0.0000E+00 0.1225E+02
2.260 0.0000E+00 0.1225E+02
2.290 0.0000E+00 0.1225E+02
2.320 0.0000E+00 0.1225E+02
2.350 0.0000E+00 0.1225E+02
2.380 0.0000E+00 0.1225E+02
2.410 0.0000E+00 0.1225E+02
2.440 0.0000E+00 0.1225E+02
2.470 0.0000E+00 0.1225E+02
2.500 0.0000E+00 0.1225E+02
2.530 0.0000E+00 0.1225E+02
2.560 0.0000E+00 0.1225E+02
2.590 0.0000E+00 0.1225E+02
2.620 0.0000E+00 0.1225E+02
2.650 0.0000E+00 0.1225E+02
2.680 0.0000E+00 0.1225E+02
2.710 0.0000E+00 0.1225E+02
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
3.220 0.0000E+00 0.1575E+02
3.250 0.0000E+00 0.1575E+02
3.280 0.0000E+00 0.1575E+02
3.310 0.0000E+00 0.1575E+02
3.340 0.0000E+00 0.1575E+02
3.370 0.0000E+00 0.1575E+02
3.400 0.0000E+00 0.1575E+02
3.430 0.0000E+00 0.1575E+02
3.460 0.0000E+00 0.1575E+02
3.490 0.0000E+00 0.1575E+02
3.520 0.0000E+00 0.1575E+02
3.550 0.0000E+00 0.1575E+02
3.580 0.0000E+00 0.1575E+02
3.610 0.0000E+00 0.1575E+02
3.640 0.0000E+00 0.1575E+02
3.670 0.0000E+00 0.1575E+02
3.700 0.0000E+00 0.1575E+02
3.730 0.0000E+00 0.1575E+02
3.760 0.0000E+00 0.1575E+02
3.790 0.0000E+00 0.1575E+02
3.820 0.0000E+00 0.1575E+02
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278
python/vasp/test/_proj_group/two_site/EIGENVAL Normal file
View File

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python/vasp/test/_proj_group/two_site/LOCPROJ Normal file
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File diff suppressed because it is too large Load Diff

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python/vasp/test/_proj_group/two_site/POSCAR Normal file
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V SF test
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python/vasp/test/_proj_group/two_site/PROJCAR Normal file
View File

@ -0,0 +1,580 @@
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k-point: 6 spin: 1
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k-point: 7 spin: 1
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k-point: 8 spin: 1
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ISITE: 2 R= ( -0.5000000 -0.5000000 -0.5000000 ) Hydrogen-like : n= 1 za= 1.0000
k-point: 1 spin: 1
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k-point: 2 spin: 1
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k-point: 4 spin: 1
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k-point: 6 spin: 1
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k-point: 7 spin: 1
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k-point: 8 spin: 1
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1
python/vasp/test/_proj_shell/mytest.py
View File

@ -17,6 +17,7 @@ class MyTestCase(unittest.TestCase):
Initializes a custom equality function for comparing numpy arrays.
"""
super(MyTestCase, self).__init__(*args, **kwargs)
np.set_printoptions(suppress=True)
self.addTypeEqualityFunc(np.ndarray, self.is_arrays_equal)
def is_arrays_equal(self, arr1, arr2, msg=None):

200
python/vasp/test/_vaspio/EIGENVAL.example.out
View File

@ -4,16 +4,16 @@ nelect = 11
nktot = 10
nband = 9
kpts:
[[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 2.00000000e-01 0.00000000e+00 0.00000000e+00]
[ 4.00000000e-01 0.00000000e+00 0.00000000e+00]
[ 2.00000000e-01 2.00000000e-01 0.00000000e+00]
[ 4.00000000e-01 2.00000000e-01 -5.55111500e-17]
[ 2.00000000e-01 2.00000000e-01 2.00000000e-01]
[ -2.00000000e-01 2.00000000e-01 2.00000000e-01]
[ -4.00000000e-01 4.00000000e-01 2.00000000e-01]
[ -4.00000000e-01 -4.00000000e-01 2.00000000e-01]
[ -4.00000000e-01 4.00000000e-01 4.00000000e-01]]
[[ 0. 0. 0. ]
[ 0.2 0. 0. ]
[ 0.4 0. 0. ]
[ 0.2 0.2 0. ]
[ 0.4 0.2 -0. ]
[ 0.2 0.2 0.2]
[-0.2 0.2 0.2]
[-0.4 0.4 0.2]
[-0.4 -0.4 0.2]
[-0.4 0.4 0.4]]
kwghts:
[ 0.008 0.096 0.096 0.192 0.192 0.064 0.048 0.192 0.064 0.048]
eigs:
@ -117,102 +117,102 @@ eigs:
[ 9.144518]
[ 13.491662]]]
ferw:
[[[ 1.00000000e+00]
[ 1.00000000e+00]
[ 1.00000000e+00]
[ 1.00000000e+00]
[ 3.07472000e-01]
[ 3.14000000e-04]
[ 0.00000000e+00]
[ 0.00000000e+00]
[ 0.00000000e+00]]
[[[ 1. ]
[ 1. ]
[ 1. ]
[ 1. ]
[ 0.307472]
[ 0.000314]
[ 0. ]
[ 0. ]
[ 0. ]]
[[ 1.00000000e+00]
[ 1.00000000e+00]
[ 1.00000000e+00]
[ 1.00000000e+00]
[ 9.97357000e-01]
[ 4.07717000e-01]
[ 0.00000000e+00]
[ 0.00000000e+00]
[ 0.00000000e+00]]
[[ 1. ]
[ 1. ]
[ 1. ]
[ 1. ]
[ 0.997357]
[ 0.407717]
[ 0. ]
[ 0. ]
[ 0. ]]
[[ 1.00000000e+00]
[ 1.00000000e+00]
[ 1.00000000e+00]
[ 1.00000000e+00]
[ 1.00377100e+00]
[ -1.48217000e-01]
[ 0.00000000e+00]
[ 0.00000000e+00]
[ 0.00000000e+00]]
[[ 1. ]
[ 1. ]
[ 1. ]
[ 1. ]
[ 1.003771]
[-0.148217]
[ 0. ]
[ 0. ]
[ 0. ]]
[[ 1.00000000e+00]
[ 1.00000000e+00]
[ 1.00000000e+00]
[ 1.00000000e+00]
[ 1.00818600e+00]
[ 1.08548500e+00]
[ 0.00000000e+00]
[ 0.00000000e+00]
[ 0.00000000e+00]]
[[ 1. ]
[ 1. ]
[ 1. ]
[ 1. ]
[ 1.008186]
[ 1.085485]
[ 0. ]
[ 0. ]
[ 0. ]]
[[ 1.00000000e+00]
[ 1.00000000e+00]
[ 1.00000000e+00]
[ 1.00000000e+00]
[ 1.00017900e+00]
[ 8.10394000e-01]
[ 0.00000000e+00]
[ 0.00000000e+00]
[ 0.00000000e+00]]
[[ 1. ]
[ 1. ]
[ 1. ]
[ 1. ]
[ 1.000179]
[ 0.810394]
[ 0. ]
[ 0. ]
[ 0. ]]
[[ 1.00000000e+00]
[ 1.00000000e+00]
[ 1.00000000e+00]
[ 1.00000000e+00]
[ 1.00000000e+00]
[ 1.06213300e+00]
[ 0.00000000e+00]
[ 0.00000000e+00]
[ 0.00000000e+00]]
[[ 1. ]
[ 1. ]
[ 1. ]
[ 1. ]
[ 1. ]
[ 1.062133]
[ 0. ]
[ 0. ]
[ 0. ]]
[[ 1.00000000e+00]
[ 1.00000000e+00]
[ 1.00000000e+00]
[ 1.00000000e+00]
[ 8.79283000e-01]
[ -1.07980000e-02]
[ 0.00000000e+00]
[ 0.00000000e+00]
[ 0.00000000e+00]]
[[ 1. ]
[ 1. ]
[ 1. ]
[ 1. ]
[ 0.879283]
[-0.010798]
[ 0. ]
[ 0. ]
[ 0. ]]
[[ 1.00000000e+00]
[ 1.00000000e+00]
[ 1.00000000e+00]
[ 1.00000000e+00]
[ 1.00221100e+00]
[ 1.83505000e-01]
[ 0.00000000e+00]
[ 0.00000000e+00]
[ 0.00000000e+00]]
[[ 1. ]
[ 1. ]
[ 1. ]
[ 1. ]
[ 1.002211]
[ 0.183505]
[ 0. ]
[ 0. ]
[ 0. ]]
[[ 1.00000000e+00]
[ 1.00000000e+00]
[ 1.00000000e+00]
[ 1.00000000e+00]
[ 1.00029800e+00]
[ 3.24984000e-01]
[ 0.00000000e+00]
[ 0.00000000e+00]
[ 0.00000000e+00]]
[[ 1. ]
[ 1. ]
[ 1. ]
[ 1. ]
[ 1.000298]
[ 0.324984]
[ 0. ]
[ 0. ]
[ 0. ]]
[[ 1.00000000e+00]
[ 1.00000000e+00]
[ 1.00000000e+00]
[ 1.00000000e+00]
[ 1.00086100e+00]
[ -6.82920000e-02]
[ 0.00000000e+00]
[ 0.00000000e+00]
[ 0.00000000e+00]]]
[[ 1. ]
[ 1. ]
[ 1. ]
[ 1. ]
[ 1.000861]
[-0.068292]
[ 0. ]
[ 0. ]
[ 0. ]]]

1
python/vasp/test/_vaspio/mytest.py
View File

@ -17,6 +17,7 @@ class MyTestCase(unittest.TestCase):
Initializes a custom equality function for comparing numpy arrays.
"""
super(MyTestCase, self).__init__(*args, **kwargs)
np.set_printoptions(suppress=True)
self.addTypeEqualityFunc(np.ndarray, self.is_arrays_equal)
def is_arrays_equal(self, arr1, arr2, msg=None):

0
python/vasp/test/_vaspio/test_vaspio.py → python/vasp/test/_vaspio/test_all.py
View File