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Code Issues Releases Wiki Activity

Fixed tests for ProjectorGroup

Browse Source 
The tests have been modified to conform to the recent input and code
changes.
This commit is contained in:
Oleg E. Peil 2015-11-18 15:46:58 +01:00
parent c1b3000c00
commit 4af8406b4c
21 changed files with 11296 additions and 347 deletions
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7
python/vasp/test/_proj_group/example.cfg Normal file
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[Shell 1]
LSHELL = 2
IONS = 2
EWINDOW = -10.0 4.0

56
python/vasp/test/_proj_group/mytest.py Normal file
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r"""
Module defining a custom TestCase with extra functionality.
"""
import unittest
import numpy as np
import difflib
class MyTestCase(unittest.TestCase):
"""
Custom TestCase class supporting additional equality checks:
- numpy array equality
- file equality
"""
def __init__(self, *args, **kwargs):
"""
Initializes a custom equality function for comparing numpy arrays.
"""
super(MyTestCase, self).__init__(*args, **kwargs)
self.addTypeEqualityFunc(np.ndarray, self.is_arrays_equal)
def is_arrays_equal(self, arr1, arr2, msg=None):
"""
Raises self.failureException is arrays arr1 and arr2
are not equal.
"""
if not np.allclose(arr1, arr2):
raise self.failureException(msg)
def assertFileEqual(self, file1, file2):
"""
Compares two files using difflib.
Empty lines are ignored.
Files are assumed to be relatively small;
the data is truncated for files larger than MAX_SIZE bytes.
"""
MAX_SIZE = 100000
with open(file1, 'r') as f1:
str1 = f1.read(MAX_SIZE)
with open(file2, 'r') as f2:
str2 = f2.read(MAX_SIZE)
#
# Make a diff
#
# Remove empty lines
lstr1 = filter(lambda s: s.strip() != '', str1.splitlines(True))
lstr2 = filter(lambda s: s.strip() != '', str2.splitlines(True))
# diff
delta = difflib.unified_diff(lstr1, lstr2)
# combine delta's to a string
diff = ''.join(delta)
# if 'diff' is non-empty, files are different
if diff:
return self.fail("Files '%s' and '%s' differ"%(file1, file2))

507
python/vasp/test/_proj_group/one_site/DOSCAR Normal file
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python/vasp/test/_proj_group/one_site/EIGENVAL Normal file
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python/vasp/test/_proj_group/one_site/LOCPROJ Normal file
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k-point: 3 spin: 1
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k-point: 4 spin: 1
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k-point: 5 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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k-point: 9 spin: 1
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k-point: 10 spin: 1
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k-point: 11 spin: 1
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k-point: 12 spin: 1
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k-point: 13 spin: 1
band n= 1 lm= dz2 n= 1 lm= dxz n= 1 lm= dyz n= 1 lm= dx2-y2 n= 1 lm= dxy
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32 0.0238368 -0.0121560 -0.0000152 -0.0000089 -0.0620710 0.0316537 -0.0396298 0.0202065 -0.0000154 -0.0000075
k-point: 14 spin: 1
band n= 1 lm= dz2 n= 1 lm= dxz n= 1 lm= dyz n= 1 lm= dx2-y2 n= 1 lm= dxy
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32 -0.0038047 -0.0232159 0.0798685 0.0609347 -0.0712353 -0.0082908 -0.0384739 -0.0176272 -0.0086290 -0.0526366
k-point: 15 spin: 1
band n= 1 lm= dz2 n= 1 lm= dxz n= 1 lm= dyz n= 1 lm= dx2-y2 n= 1 lm= dxy
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k-point: 16 spin: 1
band n= 1 lm= dz2 n= 1 lm= dxz n= 1 lm= dyz n= 1 lm= dx2-y2 n= 1 lm= dxy
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32 -0.0113687 0.0242245 -0.0000018 -0.0000410 -0.0296064 0.0630651 0.0189143 -0.0402654 -0.0000040 0.0000379
k-point: 17 spin: 1
band n= 1 lm= dz2 n= 1 lm= dxz n= 1 lm= dyz n= 1 lm= dx2-y2 n= 1 lm= dxy
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k-point: 18 spin: 1
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k-point: 19 spin: 1
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k-point: 20 spin: 1
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k-point: 21 spin: 1
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k-point: 22 spin: 1
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k-point: 23 spin: 1
band n= 1 lm= dz2 n= 1 lm= dxz n= 1 lm= dyz n= 1 lm= dx2-y2 n= 1 lm= dxy
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27 0.0010771 -0.0002714 0.0340106 -0.0085698 0.0346399 -0.0087283 -0.0000057 0.0000014 0.0686505 -0.0172981
28 0.0001403 0.0006529 -0.0114806 -0.0534241 0.0118035 0.0549268 -0.0058412 -0.0271815 0.0003229 0.0015027
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32 0.0103452 0.0118029 0.0891134 -0.0324630 -0.0656570 0.0592264 0.0394085 -0.0233460 0.0234589 0.0267635
k-point: 24 spin: 1
band n= 1 lm= dz2 n= 1 lm= dxz n= 1 lm= dyz n= 1 lm= dx2-y2 n= 1 lm= dxy
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27 -0.0009837 -0.0005156 0.0305936 0.0160371 -0.0321047 -0.0168293 0.0000137 0.0000072 0.0626984 0.0328665
28 0.0011100 0.0004871 -0.0519849 -0.0228135 -0.0494302 -0.0216924 0.0254416 0.0111650 -0.0025547 -0.0011211
29 0.0257362 0.0104680 -0.0273770 -0.0111353 0.0318531 0.0129560 -0.0011229 -0.0004567 -0.0592301 -0.0240913
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32 -0.0010108 -0.0211936 0.0860420 0.0339104 0.0837422 -0.0141492 -0.0432301 -0.0050303 0.0022917 0.0480537
k-point: 25 spin: 1
band n= 1 lm= dz2 n= 1 lm= dxz n= 1 lm= dyz n= 1 lm= dx2-y2 n= 1 lm= dxy
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31 -0.0456883 -0.0558262 0.0000042 0.0000059 0.0000014 0.0000006 -0.0253103 -0.0309274 0.0000041 0.0000055
32 -0.0004467 -0.0267625 -0.0000020 0.0000071 0.0011695 0.0696590 0.0007488 0.0444736 -0.0000009 0.0000050
k-point: 26 spin: 1
band n= 1 lm= dz2 n= 1 lm= dxz n= 1 lm= dyz n= 1 lm= dx2-y2 n= 1 lm= dxy
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7 0.0696396 -0.0242882 0.0766848 -0.0268126 0.0604498 -0.0211503 0.3396176 -0.1187814 -0.0162350 0.0056623
8 -0.0468255 -0.0130512 0.0822560 0.0230789 -0.1108924 -0.0307553 0.0040082 0.0010745 -0.1931485 -0.0538342
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25 -0.0000000 0.0000000 0.0002408 0.0726069 -0.0002408 -0.0726069 0.0000000 -0.0000000 0.0002408 0.0726069
26 -0.0000026 -0.0000024 0.0446110 0.0418946 0.0447758 0.0420495 0.0008097 0.0007604 0.0001648 0.0001549
27 0.0007733 0.0007974 0.0247791 0.0255529 -0.0245064 -0.0252718 0.0000025 0.0000025 -0.0492855 -0.0508247
28 0.0024849 0.0003695 -0.0517415 -0.0076965 -0.0574603 -0.0085469 -0.0273950 -0.0040749 -0.0057188 -0.0008504
29 0.0268586 0.0067605 0.0357622 0.0090017 -0.0260511 -0.0065570 0.0024362 0.0006133 -0.0618133 -0.0155587
30 -0.0000001 0.0000001 -0.0820222 0.0635386 0.0820219 -0.0635388 -0.0000001 0.0000001 -0.0820216 0.0635382
31 -0.0000016 0.0000019 -0.0405072 -0.0559369 0.0405032 0.0559370 -0.0000010 0.0000002 -0.0405001 -0.0559427
32 0.0133755 0.0142384 0.0142337 -0.0708539 -0.0160971 -0.1031382 -0.0004727 -0.0443005 -0.0303250 -0.0322871
k-point: 27 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 -0.0000010 -0.0000008 -0.0160998 -0.0122737 -0.0161000 -0.0122738 -0.0000004 -0.0000003 -0.0161003 -0.0122740
2 -0.0075954 -0.0008693 0.0101398 0.0011603 -0.0081586 -0.0009335 -0.0405154 -0.0046361 -0.0019802 -0.0002266
3 -0.0277354 0.0298954 0.0024423 -0.0026325 0.0047906 -0.0051637 0.0051994 -0.0056046 -0.0072317 0.0077949
4 0.0000000 -0.0000001 0.1239800 0.1230727 0.1239800 0.1230727 0.0000000 0.0000000 0.1239800 0.1230726
5 -0.0000000 -0.0000000 -0.0831865 -0.0625292 -0.0831865 -0.0625292 0.0000000 0.0000000 -0.0831865 -0.0625292
6 0.2814453 -0.2241092 -0.0211445 0.0168364 -0.0444686 0.0354100 -0.0577628 0.0459979 0.0656131 -0.0522464
7 -0.0326790 0.0662150 0.0359538 -0.0728551 -0.0283354 0.0574184 -0.1592138 0.3226257 -0.0076184 0.0154367
8 -0.0174318 0.0454172 -0.0312500 0.0813709 -0.0406539 0.1059686 0.0013163 -0.0034429 0.0719039 -0.1873395
9 0.0035504 -0.0009905 0.1746499 -0.0489598 -0.1600052 0.0448743 0.0468412 -0.0131338 -0.0146447 0.0040855
10 -0.0000000 -0.0000000 -0.0765179 -0.0019803 -0.0765179 -0.0019803 -0.0000000 -0.0000000 -0.0765179 -0.0019803
11 0.0000001 0.0000000 -0.1913920 -0.0257530 -0.1913920 -0.0257530 -0.0000000 -0.0000000 -0.1913920 -0.0257530
12 -0.1149507 -0.1226732 0.0325665 0.0347542 -0.0459177 -0.0490024 0.3901350 0.4163429 0.0133511 0.0142481
13 0.5559247 0.1284306 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

1903
python/vasp/test/_proj_group/projgroups.out
View File

File diff suppressed because it is too large Load Diff

125
python/vasp/test/_proj_group/projortho.out
View File

@ -1,115 +1,10 @@
pars: {'normalize': True, 'index': '1', 'emin': -15.0, 'emax': 5.0, 'normion': False, 'shells': [0]}
3 8
1 (2.5198055198e-08+0j)
2 (2.51956215891e-08+0j)
3 (-1.39707700703e-12+0j)
4 (2.51956464581e-08+0j)
5 (-9.58669992349e-14+0j)
1 (0.423249542713+0j)
2 (0.441459685564+0j)
3 (5.45383349593e-10+0j)
4 (0.441459536552+0j)
5 (-5.07696386694e-15+0j)
1 (-0.624317586422+0j)
2 (0.299283236265+0j)
3 (3.00651912255e-08+0j)
4 (0.299281418324+0j)
5 (-5.44629513472e-14+0j)
1 (-2.9753928743e-07+0j)
2 (-0.495364636183+0j)
3 (1.61749496311e-14+0j)
4 (0.495365083218+0j)
5 (2.86656725024e-08+0j)
1 (2.31630860326e-12+0j)
2 (-2.07712407274e-08+0j)
3 (6.79555596435e-05+0j)
4 (2.07689296872e-08+0j)
5 (-0.686951518059+0j)
1 (-2.55608547661e-08+0j)
2 (1.27339729872e-08+0j)
3 (-0.749936163425+0j)
4 (1.27377095538e-08+0j)
5 (-6.18639533059e-05+0j)
3 8
1 (-7.42354511196e-10+0j)
2 (-0.407458901405+0j)
3 (-0.132825627923+0j)
4 (-1.12258624618e-09+0j)
5 (0.230060741305+0j)
1 (-0.529840826988+0j)
2 (1.02242869726e-09+0j)
3 (1.47169805231e-08+0j)
4 (0.529840826988+0j)
5 (8.58095106082e-09+0j)
1 (-5.59593660299e-09+0j)
2 (-0.46026712656+0j)
3 (-0.189698129892+0j)
4 (-3.64733043767e-09+0j)
5 (0.328566819429+0j)
1 (-5.92653073284e-08+0j)
2 (-0.511403858662+0j)
3 (0.342116594315+0j)
4 (-5.81566510505e-08+0j)
5 (-0.592563331127+0j)
1 (9.17969966707e-09+0j)
2 (3.7528921637e-10+0j)
3 (0.743389487267+0j)
4 (-7.80711495452e-09+0j)
5 (0.429196119308+0j)
1 (-0.60352396965+0j)
2 (5.06060757743e-07+0j)
3 (1.02901012156e-07+0j)
4 (-0.60352396965+0j)
5 (-1.76288821763e-07+0j)
3 7
1 (-0.157831609249+0j)
2 (0.157831639051+0j)
3 (1.93573299612e-08+0j)
4 (0.157831639051+0j)
5 (5.40782289825e-14+0j)
1 (-1.07380124348e-07+0j)
2 (-0.227066069841+0j)
3 (-1.22580686934e-07+0j)
4 (0.227065965533+0j)
5 (0.299297988415+0j)
1 (0.115845791996+0j)
2 (0.057922616601+0j)
3 (0.13223952055+0j)
4 (0.0579231306911+0j)
5 (3.36705625159e-07+0j)
1 (0.159106343985+0j)
2 (0.0795532241464+0j)
3 (-0.240490317345+0j)
4 (0.0795530825853+0j)
5 (1.18692518924e-07+0j)
1 (3.98122104173e-08+0j)
2 (-0.241537705064+0j)
3 (-6.01558127755e-08+0j)
4 (0.241537734866+0j)
5 (-0.421558618546+0j)
3 7
1 (7.91286647317e-10+0j)
2 (3.03037844818e-10+0j)
3 (0.204362645745+0j)
4 (4.89190632447e-10+0j)
5 (-0.353966474533+0j)
1 (9.13699960137e-09+0j)
2 (1.0438577086e-10+0j)
3 (-0.42577791214+0j)
4 (-6.95880419954e-09+0j)
5 (-0.245822981+0j)
1 (0.368288576603+0j)
2 (1.67113629601e-08+0j)
3 (-1.44080747333e-10+0j)
4 (0.365979760885+0j)
5 (1.25375620996e-09+0j)
1 (0.365983724594+0j)
2 (-2.74820233237e-09+0j)
3 (1.77222470032e-09+0j)
4 (-0.368292748928+0j)
5 (7.90098320103e-10+0j)
1 (-3.99936368467e-08+0j)
2 (0.546248733997+0j)
3 (-2.91795543284e-09+0j)
4 (-2.16134438347e-07+0j)
5 (1.55786352707e-08+0j)
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]]]]

7
python/vasp/test/_proj_group/simple.cfg Normal file
View File

@ -0,0 +1,7 @@
[Shell 1]
LSHELL = 2
IONS = 1
EWINDOW = -15.0 2.0

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

@ -0,0 +1,507 @@
1 1 0 1
0.1333597E+02 0.2587511E-09 0.2587511E-09 0.2587511E-09 0.4000000E-15
1.000000000000000E-004
CAR
unknown system
13.00000000 -2.00000000 501 7.60877984 1.00000000
-2.000 0.0000E+00 0.6000E+01
-1.970 0.0000E+00 0.6000E+01
-1.940 0.0000E+00 0.6000E+01
-1.910 0.0000E+00 0.6000E+01
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-0.980 0.0000E+00 0.6000E+01
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-0.650 0.6243E-04 0.6000E+01
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-0.260 0.1272E-01 0.6002E+01
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-0.170 0.1877E-01 0.6003E+01
-0.140 0.2105E-01 0.6004E+01
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-0.080 0.2599E-01 0.6005E+01
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-0.020 0.3146E-01 0.6007E+01
0.010 0.3438E-01 0.6008E+01
0.040 0.3744E-01 0.6009E+01
0.070 0.4063E-01 0.6010E+01
0.100 0.4395E-01 0.6011E+01
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0.160 0.5097E-01 0.6014E+01
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0.220 0.5852E-01 0.6018E+01
0.250 0.6249E-01 0.6019E+01
0.280 0.6659E-01 0.6021E+01
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0.430 0.8904E-01 0.6033E+01
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0.670 0.1317E+00 0.6059E+01
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0.790 0.1562E+00 0.6077E+01
0.820 0.1627E+00 0.6081E+01
0.850 0.1692E+00 0.6086E+01
0.880 0.1759E+00 0.6091E+01
0.910 0.1828E+00 0.6097E+01
0.940 0.1897E+00 0.6102E+01
0.970 0.1968E+00 0.6108E+01
1.000 0.2041E+00 0.6114E+01
1.030 0.2114E+00 0.6120E+01
1.060 0.2189E+00 0.6127E+01
1.090 0.2265E+00 0.6134E+01
1.120 0.2343E+00 0.6141E+01
1.150 0.2421E+00 0.6148E+01
1.180 0.2501E+00 0.6155E+01
1.210 0.2583E+00 0.6163E+01
1.240 0.2665E+00 0.6171E+01
1.270 0.2749E+00 0.6179E+01
1.300 0.2835E+00 0.6187E+01
1.330 0.2921E+00 0.6196E+01
1.360 0.3009E+00 0.6205E+01
1.390 0.3098E+00 0.6214E+01
1.420 0.3189E+00 0.6223E+01
1.450 0.3281E+00 0.6233E+01
1.480 0.3374E+00 0.6243E+01
1.510 0.3468E+00 0.6253E+01
1.540 0.3564E+00 0.6264E+01
1.570 0.3661E+00 0.6274E+01
1.600 0.3759E+00 0.6286E+01
1.630 0.3859E+00 0.6297E+01
1.660 0.3960E+00 0.6309E+01
1.690 0.4062E+00 0.6321E+01
1.720 0.4165E+00 0.6333E+01
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1.780 0.4376E+00 0.6359E+01
1.810 0.4484E+00 0.6372E+01
1.840 0.4592E+00 0.6386E+01
1.870 0.4702E+00 0.6400E+01
1.900 0.4814E+00 0.6414E+01
1.930 0.4926E+00 0.6428E+01
1.960 0.5040E+00 0.6443E+01
1.990 0.5155E+00 0.6459E+01
2.020 0.5272E+00 0.6474E+01
2.050 0.5390E+00 0.6490E+01
2.080 0.5509E+00 0.6507E+01
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2.170 0.5874E+00 0.6558E+01
2.200 0.5998E+00 0.6576E+01
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2.290 0.6379E+00 0.6631E+01
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2.350 0.6640E+00 0.6670E+01
2.380 0.6772E+00 0.6691E+01
2.410 0.6905E+00 0.6711E+01
2.440 0.7040E+00 0.6732E+01
2.470 0.7176E+00 0.6753E+01
2.500 0.7314E+00 0.6775E+01
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2.560 0.7592E+00 0.6820E+01
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2.620 0.7876E+00 0.6866E+01
2.650 0.8020E+00 0.6890E+01
2.680 0.8165E+00 0.6914E+01
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2.740 0.8459E+00 0.6964E+01
2.770 0.7422E+01 0.7617E+01
2.800 0.4822E+01 0.7800E+01
2.830 0.2781E+01 0.7912E+01
2.860 0.1298E+01 0.7972E+01
2.890 0.3730E+00 0.7996E+01
2.920 0.6775E-02 0.8000E+01
2.950 0.4296E-06 0.8000E+01
2.980 0.3400E-03 0.8000E+01
3.010 0.1312E-02 0.8000E+01
3.040 0.2917E-02 0.8000E+01
3.070 0.5154E-02 0.8000E+01
3.100 0.8023E-02 0.8000E+01
3.130 0.1153E-01 0.8001E+01
3.160 0.1566E-01 0.8001E+01
3.190 0.2043E-01 0.8002E+01
3.220 0.2583E-01 0.8002E+01
3.250 0.3186E-01 0.8003E+01
3.280 0.3852E-01 0.8004E+01
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3.400 0.7151E-01 0.8011E+01
3.430 0.8133E-01 0.8013E+01
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3.580 0.1400E+00 0.8029E+01
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3.790 0.2486E+00 0.8070E+01
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3.850 0.2853E+00 0.8086E+01
3.880 0.3046E+00 0.8095E+01
3.910 0.3246E+00 0.8104E+01
3.940 0.3452E+00 0.8114E+01
3.970 0.3664E+00 0.8125E+01
4.000 0.3882E+00 0.8136E+01
4.030 0.4107E+00 0.8148E+01
4.060 0.4338E+00 0.8161E+01
4.090 0.4576E+00 0.8174E+01
4.120 0.4819E+00 0.8188E+01
4.150 0.5069E+00 0.8203E+01
4.180 0.5326E+00 0.8219E+01
4.210 0.5588E+00 0.8235E+01
4.240 0.5858E+00 0.8252E+01
4.270 0.6133E+00 0.8270E+01
4.300 0.6415E+00 0.8289E+01
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278
python/vasp/test/_proj_group/simple/EIGENVAL Normal file
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23 -0.0000000 0.0000000 -0.0000000 0.0000000 0.0000000 -0.0000000 -0.0000000 0.0000000 0.0000000 -0.0000000
24 0.0000001 -0.0000001 0.0000078 -0.0000044 -0.0000077 0.0000044 -0.1341501 0.0758380 -0.0000000 0.0000000
25 0.0000383 -0.0000217 0.0740720 -0.0420293 0.0740719 -0.0420292 0.0000001 -0.0000001 -0.0000367 0.0000208
26 0.0000000 -0.0000000 0.0000000 -0.0000000 0.0000000 -0.0000000 0.0000000 -0.0000000 0.0000000 -0.0000000
27 -0.0121173 0.0068834 0.0000967 -0.0000549 0.0000966 -0.0000549 -0.0000001 0.0000001 -0.0488206 0.0277333
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 -0.0000937 0.0000530 -0.0780440 0.0440904 -0.0780439 0.0440903 -0.0000001 0.0000000 0.0000897 -0.0000507
31 -0.0883692 0.0499516 0.0000783 -0.0000443 0.0000783 -0.0000443 0.0000001 -0.0000001 0.0260493 -0.0147246
32 -0.0000000 0.0000000 -0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 -0.0000000 0.0000000 -0.0000000
k-point: 6 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 0.0542265 -0.4343122 -0.1101998 0.8826148 0.0006213 -0.0049764 0.0839490 -0.6723662 0.0004809 -0.0038520
5 0.0000772 -0.0006215 0.0006255 -0.0050377 0.0929534 -0.7486865 -0.0007332 0.0059056 0.0926566 -0.7462954
6 0.0000000 -0.0000000 0.0000000 -0.0000000 -0.0000000 0.0000000 0.0000000 -0.0000000 -0.0000000 0.0000000
7 -0.0483347 0.3899275 -0.0494315 0.3987757 0.0008250 -0.0066557 -0.0681179 0.5495237 -0.0008803 0.0071016
8 -0.0941153 0.7681378 0.0015666 -0.0127861 0.0013006 -0.0106150 0.0520214 -0.4245816 -0.0005414 0.0044185
9 0.0016449 -0.0133798 0.0006220 -0.0050591 0.0749556 -0.6096787 0.0000450 -0.0003661 -0.0753107 0.6125670
10 -0.0022709 0.0184828 0.0013671 -0.0111272 -0.0000712 0.0005791 -0.0033961 0.0276410 -0.0000350 0.0002848
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 -0.0000292 0.0002358 -0.0000262 0.0002120 0.0147017 -0.1189243 -0.0000021 0.0000167 0.0147520 -0.1193311
14 -0.0103164 0.0833853 0.0070989 -0.0573786 0.0000158 -0.0001280 -0.0160315 0.1295793 -0.0000080 0.0000646
15 0.0000000 -0.0000000 0.0000000 -0.0000000 0.0000000 -0.0000000 -0.0000000 0.0000000 -0.0000000 0.0000000
16 0.0037387 -0.0329954 -0.0113078 0.0997944 -0.0000170 0.0001501 0.0057386 -0.0506448 -0.0000767 0.0006766
17 0.0120742 -0.0956174 -0.0000116 0.0000921 -0.0000117 0.0000929 -0.0062725 0.0496726 -0.0000280 0.0002216
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 -0.0011462 0.0095938 -0.0158672 0.1328135 -0.0000050 0.0000415 -0.0017834 0.0149278 0.0000300 -0.0002513
21 -0.0000000 0.0000000 -0.0000000 0.0000000 0.0000000 -0.0000000 -0.0000000 0.0000000 -0.0000000 0.0000000
22 -0.0000045 0.0000369 -0.0000007 0.0000058 -0.0083391 0.0679045 -0.0000217 0.0001767 -0.0083523 0.0680120
23 0.0000000 -0.0000000 0.0000000 -0.0000000 -0.0000000 0.0000000 -0.0000000 0.0000000 0.0000000 -0.0000000
24 -0.0152281 0.1239825 -0.0000078 0.0000637 0.0000205 -0.0001667 0.0078854 -0.0642007 0.0000005 -0.0000037
25 -0.0000228 0.0001854 -0.0000156 0.0001270 -0.0103704 0.0843802 0.0000312 -0.0002540 0.0103855 -0.0845035
26 0.0000000 -0.0000000 0.0000000 -0.0000000 -0.0000000 0.0000000 -0.0000000 0.0000000 0.0000000 -0.0000000
27 -0.0010049 0.0081679 -0.0068390 0.0555865 -0.0000343 0.0002788 -0.0015488 0.0125880 0.0000326 -0.0002648
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 -0.0000114 0.0000927 -0.0000268 0.0002182 -0.0109403 0.0889830 0.0000058 -0.0000472 0.0109406 -0.0889852
31 0.0072266 -0.0588055 -0.0036105 0.0293804 0.0000045 -0.0000367 0.0112320 -0.0913995 -0.0000096 0.0000780
32 0.0000000 -0.0000000 -0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 -0.0000000 -0.0000000 0.0000000
k-point: 7 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 -0.2597849 0.3522453 -0.0029780 0.0040379 0.5279427 -0.7158437 0.4021794 -0.5453196 -0.0023059 0.0031265
5 0.0003695 -0.0005014 0.4475762 -0.6073257 0.0030135 -0.0040890 0.0035313 -0.0047917 0.4461490 -0.6053891
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

58
python/vasp/test/_proj_group/test_one_site.py Normal file
View File

@ -0,0 +1,58 @@
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 TestProjectorGroup(mytest.MyTestCase):
"""
Class:
ProjectorGroup(sh_pars, proj_raw)
Scenarios:
- **test** that orthogonalization is correct
"""
def setUp(self):
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)
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.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, np.eye(5))
expected_file = _rpath + 'projortho.out'
self.assertFileEqual(testout, expected_file)

80
python/vasp/test/_proj_group/test_projgroups.py
View File

@ -1,80 +0,0 @@
import numpy as np
import vaspio
from inpconf import ConfigParameters
from plotools import ProjectorShell, ProjectorGroup
import mytest
################################################################################
#
# TestProjectorGroup
#
################################################################################
class TestProjectorGroup(mytest.MyTestCase):
"""
Class:
ProjectorGroup(sh_pars, proj_raw)
Scenarios:
- test output for a correct input
- test the output of 'orthogonalization()' (sanity check)
"""
def setUp(self):
conf_file = 'example.cfg'
self.pars = ConfigParameters(conf_file)
self.pars.parse_input()
self.vasp_data = vaspio.VaspData('./')
efermi = self.vasp_data.doscar.efermi
eigvals = self.vasp_data.eigenval.eigs - efermi
ferw = self.vasp_data.plocar.ferw
self.shells = [ProjectorShell(self.pars.shells[0], self.vasp_data.plocar.plo)]
self.proj_gr = ProjectorGroup(self.pars.groups[0], self.shells, eigvals, ferw)
# Scenario 1
def test_example(self):
# proj_sh.select_projectors(ib_win, nb_min, nb_max)
#
testout = 'projgroups.out.test'
nion, ns, nk, nlm, nbtot = self.proj_gr.shells[0].proj_win.shape
with open(testout, 'wt') as f:
f.write("pars: %s\n"%(self.pars.groups[0]))
for ion in xrange(nion):
for isp in xrange(ns):
for ik in xrange(nk):
ib1 = self.proj_gr.ib_win[ik, 0, 0]
ib2 = self.proj_gr.ib_win[ik, 0, 1]
f.write("%i %i\n"%(ib1, ib2))
ib1w = ib1 - self.proj_gr.nb_min
ib2w = ib2 - self.proj_gr.nb_min + 1
for ib in xrange(ib1w, ib2w):
for ilm in xrange(nlm):
p = self.proj_gr.shells[0].proj_win[ion, isp, ik, ilm, ib]
f.write("%5i %s\n"%(ilm+1, p))
# Scenario 2
def test_ortho(self):
self.proj_gr.orthogonalize()
testout = 'projortho.out.test'
nion, ns, nk, nlm, nbtot = self.proj_gr.shells[0].proj_win.shape
with open(testout, 'wt') as f:
f.write("pars: %s\n"%(self.pars.groups[0]))
for ion in xrange(nion):
for isp in xrange(ns):
for ik in xrange(nk):
ib1 = self.proj_gr.ib_win[ik, 0, 0]
ib2 = self.proj_gr.ib_win[ik, 0, 1]
f.write("%i %i\n"%(ib1, ib2))
ib1w = ib1 - self.proj_gr.nb_min
ib2w = ib2 - self.proj_gr.nb_min + 1
for ib in xrange(ib1w, ib2w):
for ilm in xrange(nlm):
p = self.proj_gr.shells[0].proj_win[ion, isp, ik, ilm, ib]
f.write("%5i %s\n"%(ilm+1, p))
expected_file = 'projortho.out'
self.assertFileEqual(testout, expected_file)

67
python/vasp/test/_proj_group/test_select_bands.py
View File

@ -1,8 +1,14 @@
import os
import rpath
_rpath = os.path.dirname(rpath.__file__) + '/'
import numpy as np
import vaspio
import elstruct
from inpconf import ConfigParameters
from plotools import select_bands
from proj_shell import ProjectorShell
from proj_group import ProjectorGroup
import mytest
################################################################################
@ -14,29 +20,34 @@ class TestSelectBands(mytest.MyTestCase):
"""
Function:
def select_bands(eigvals, emin, emax)
def ProjectorGroup.select_bands(eigvals)
Scenarios:
- compare output for a correct input
- **if** emin > max(eigvals) **raise** Exception
- **if** emax > min(eigvals) **raise** Exception
"""
# Scenario 1
def test_example(self):
conf_file = 'example.cfg'
pars = ConfigParameters(conf_file)
pars.parse_input()
vasp_data = vaspio.VaspData('./')
def setUp(self):
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)
efermi = vasp_data.doscar.efermi
eigvals = vasp_data.eigenval.eigs - efermi
emin = pars.groups[0]['emin']
emax = pars.groups[0]['emax']
ib_win, nb_min, nb_max = select_bands(eigvals, emin, emax)
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_correct(self):
ib_win, nb_min, nb_max = self.proj_gr.select_bands(self.eigvals)
nb_min_exp = 3
nb_max_exp = 8
ib_win_exp = np.array([[[3, 8]], [[3, 8]], [[3, 7]], [[3, 7]]])
nb_max_exp = 8
ib_win_exp = np.array([[[3, 8]], [[3, 7]], [[3, 7]], [[3, 7]], [[3, 7]], [[3, 7]], [[3, 7]], [[3, 4]]])
self.assertEqual(nb_min, nb_min_exp)
self.assertEqual(nb_max, nb_max_exp)
@ -44,30 +55,16 @@ class TestSelectBands(mytest.MyTestCase):
# Scenario 2
def test_emin_too_large(self):
conf_file = 'example.cfg'
pars = ConfigParameters(conf_file)
pars.parse_input()
vasp_data = vaspio.VaspData('./')
efermi = vasp_data.doscar.efermi
eigvals = vasp_data.eigenval.eigs - efermi
emin = 20.0
emax = 25.0
with self.assertRaisesRegexp(Exception, "Energy window does not overlap"):
ib_win, nb_min, nb_max = select_bands(eigvals, emin, emax)
self.proj_gr.emin = 20.0
self.proj_gr.emax = 25.0
with self.assertRaisesRegexp(Exception, "No bands inside the window"):
ib_win, nb_min, nb_max = self.proj_gr.select_bands(self.eigvals)
# Scenario 3
def test_emax_too_small(self):
conf_file = 'example.cfg'
pars = ConfigParameters(conf_file)
pars.parse_input()
vasp_data = vaspio.VaspData('./')
efermi = vasp_data.doscar.efermi
eigvals = vasp_data.eigenval.eigs - efermi
emin = -50.0
emax = -55.0
self.proj_gr.emin = -50.0
self.proj_gr.emax = -55.0
with self.assertRaisesRegexp(Exception, "Energy window does not overlap"):
ib_win, nb_min, nb_max = select_bands(eigvals, emin, emax)
ib_win, nb_min, nb_max = self.proj_gr.select_bands(self.eigvals)

4
python/vasp/test/_proj_shell/test_projshells.py
View File

@ -52,8 +52,8 @@ class TestProjectorShell(mytest.MyTestCase):
for ion in xrange(nion):
for isp in xrange(ns):
for ik in xrange(nk):
ib1 = self.proj_gr.ib_win[ik, 0, 0]
ib2 = self.proj_gr.ib_win[ik, 0, 1]
ib1 = self.proj_sh.ib_win[ik, 0, 0]
ib2 = self.proj_sh.ib_win[ik, 0, 1]
f.write("%i %i\n"%(ib1, ib2))
for ib in xrange(ib2 - ib1 + 1):
for ilm in xrange(nlm):