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Added two tests to check conversion to h5 DFT input

This commit is contained in:
Oleg Peil 2018-05-04 16:26:47 +02:00 committed by Manuel
parent 04e1e86a4b
commit d029aa8e3e
23 changed files with 48430 additions and 3 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

7
test/plovasp/CMakeLists.txt
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@ -1,12 +1,13 @@
# load triqs helper to set up tests
set(all_tests
inpconf
# plocar_io
plotools
proj_group
proj_shell
vaspio
atm)
atm
plotools
converter
)
FILE(COPY ${all_tests} DESTINATION ${CMAKE_CURRENT_BINARY_DIR})
FILE(COPY run_suite.py DESTINATION ${CMAKE_CURRENT_BINARY_DIR})

9
test/plovasp/converter/example.cfg Normal file
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[General]
BASENAME = converter/one_site
[Shell 1]
LSHELL = 2
IONS = 2
EWINDOW = -15.0 5.0

10
test/plovasp/converter/lunio3.cfg Normal file
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[General]
BASENAME = converter/lunio3
[Shell 1]
LSHELL = 2
IONS = [5, 6] [7, 8]
EWINDOW = -0.6 2.7
TRANSFILE = converter/lunio3/rot_dz2_dx2
NORMALIZE = True

BIN
test/plovasp/converter/lunio3.out.h5 Normal file
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131
test/plovasp/converter/lunio3/IBZKPT Normal file
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Automatically generated mesh
18
Reciprocal lattice
0.00000000000000 0.00000000000000 0.00000000000000 1
0.33333333333333 0.00000000000000 0.00000000000000 1
-0.33333333333333 0.00000000000000 -0.00000000000000 1
0.00000000000000 0.33333333333333 0.00000000000000 1
0.33333333333333 0.33333333333333 0.00000000000000 1
-0.33333333333333 0.33333333333333 -0.00000000000000 1
0.00000000000000 -0.33333333333333 0.00000000000000 1
0.33333333333333 -0.33333333333333 0.00000000000000 1
-0.33333333333333 -0.33333333333333 -0.00000000000000 1
0.00000000000000 0.00000000000000 0.50000000000000 1
0.33333333333333 0.00000000000000 0.50000000000000 1
-0.33333333333333 0.00000000000000 0.50000000000000 1
0.00000000000000 0.33333333333333 0.50000000000000 1
0.33333333333333 0.33333333333333 0.50000000000000 1
-0.33333333333333 0.33333333333333 0.50000000000000 1
0.00000000000000 -0.33333333333333 0.50000000000000 1
0.33333333333333 -0.33333333333333 0.50000000000000 1
-0.33333333333333 -0.33333333333333 0.50000000000000 1
Tetrahedra
108 0.00925925925926
1 1 2 5 10
1 1 4 5 10
1 4 5 10 13
1 2 5 10 11
1 5 10 11 14
1 5 10 13 14
1 2 3 6 11
1 2 5 6 11
1 5 6 11 14
1 3 6 11 12
1 6 11 12 15
1 6 11 14 15
1 1 3 4 12
1 3 4 6 12
1 4 6 12 15
1 1 4 10 12
1 4 10 12 13
1 4 12 13 15
1 4 5 8 13
1 4 7 8 13
1 7 8 13 16
1 5 8 13 14
1 8 13 14 17
1 8 13 16 17
1 5 6 9 14
1 5 8 9 14
1 8 9 14 17
1 6 9 14 15
1 9 14 15 18
1 9 14 17 18
1 4 6 7 15
1 6 7 9 15
1 7 9 15 18
1 4 7 13 15
1 7 13 15 16
1 7 15 16 18
1 2 7 8 16
1 1 2 7 16
1 1 2 10 16
1 2 8 16 17
1 2 11 16 17
1 2 10 11 16
1 3 8 9 17
1 2 3 8 17
1 2 3 11 17
1 3 9 17 18
1 3 12 17 18
1 3 11 12 17
1 1 7 9 18
1 1 3 9 18
1 1 3 12 18
1 1 7 16 18
1 1 10 16 18
1 1 10 12 18
1 1 10 11 14
1 1 10 13 14
1 1 4 13 14
1 1 2 11 14
1 1 2 5 14
1 1 4 5 14
1 2 11 12 15
1 2 11 14 15
1 2 5 14 15
1 2 3 12 15
1 2 3 6 15
1 2 5 6 15
1 3 10 12 13
1 3 12 13 15
1 3 6 13 15
1 1 3 10 13
1 1 3 4 13
1 3 4 6 13
1 4 13 14 17
1 4 13 16 17
1 4 7 16 17
1 4 5 14 17
1 4 5 8 17
1 4 7 8 17
1 5 14 15 18
1 5 14 17 18
1 5 8 17 18
1 5 6 15 18
1 5 6 9 18
1 5 8 9 18
1 6 13 15 16
1 6 15 16 18
1 6 9 16 18
1 4 6 13 16
1 4 6 7 16
1 6 7 9 16
1 7 11 16 17
1 7 10 11 16
1 1 7 10 11
1 7 8 11 17
1 2 7 8 11
1 1 2 7 11
1 8 12 17 18
1 8 11 12 17
1 2 8 11 12
1 8 9 12 18
1 3 8 9 12
1 2 3 8 12
1 9 10 16 18
1 9 10 12 18
1 3 9 10 12
1 7 9 10 16
1 1 7 9 10
1 1 3 9 10

40810
test/plovasp/converter/lunio3/LOCPROJ Normal file
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File diff suppressed because it is too large Load Diff

28
test/plovasp/converter/lunio3/POSCAR Normal file
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LuNiO3 low-T
1.0
5.1234998703 0.0000000000 0.0000000000
0.0000000000 5.5089001656 0.0000000000
-0.0166880521 0.0000000000 7.3551808822
Lu Ni O
4 4 12
Direct
0.977199972 0.077000000 0.252999991
0.022800028 0.922999978 0.746999979
0.522800028 0.577000022 0.247000009
0.477199972 0.423000008 0.753000021
0.500000000 0.000000000 0.000000000
0.000000000 0.500000000 0.500000000
0.500000000 0.000000000 0.500000000
0.000000000 0.500000000 0.000000000
0.110100001 0.462700009 0.244100004
0.889899969 0.537299991 0.755900025
0.389899999 0.962700009 0.255899996
0.610100031 0.037299991 0.744099975
0.693300009 0.313699991 0.053900000
0.306699991 0.686300039 0.946099997
0.806699991 0.813699961 0.446099997
0.193300009 0.186300009 0.553900003
0.185100004 0.201600000 0.943799973
0.814899981 0.798399985 0.056200027
0.314899981 0.701600015 0.556200027
0.685100019 0.298399985 0.443799973

5
test/plovasp/converter/lunio3/readme.txt Normal file
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This is an output generated by VASP for LuNiO3.
The calculation is initially done for 6x6x4 k-points and then
a non-self-consistent calculation for 3x3x2 is performed to generate
LOCPROJ for Ni ions.

18
test/plovasp/converter/lunio3/rot_dz2_dx2 Normal file
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# Rotations to the local frames
# Atom 1, Euler angles: 44.57639968 16.85783381 -11.27701880
0.02793493813 -0.09400347991 0.87385177595 -0.47142545676 0.06726141074
-0.87830274777 -0.28356545426 0.00107688253 0.06072810673 0.38011294872
# Atom 2, Euler angles: 47.67919913 16.85783423 11.27702026
-0.02793494291 0.09400349403 0.87385176987 -0.47142546468 0.06726141256
-0.84565748799 -0.27808790765 -0.00680142052 -0.08187952499 -0.44808482755
# Atom 3, Euler angles:-133.92682764 17.32502138 165.73386489
0.03668336697 0.12133769713 0.86698007031 0.47720500874 0.06747170631
-0.85519672598 0.29102955535 -0.00287628125 -0.06301365234 0.42421853379
# Atom 4, Euler angles:-135.60182669 17.32502172 -165.73386378
-0.03668337098 -0.12133770845 0.86698006522 0.47720501465 0.06747170748
-0.84809293709 0.29001625337 0.00161325481 0.06758002057 -0.43824568573

BIN
test/plovasp/converter/lunio3/test_lunio3.tar.gz Normal file
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70
test/plovasp/converter/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
from pytriqs.utility.h5diff import h5diff
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)
np.set_printoptions(suppress=True)
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))
def assertH5FileEqual(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.
"""
try:
h5diff(file1, file2, precision=1e-6)
except RuntimeError as err:
if "FAILED" in err:
return self.fail("Files '%s' and '%s' differ"%(file1, file2))

194
test/plovasp/converter/one_site/IBZKPT Normal file
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@ -0,0 +1,194 @@
Automatically generated mesh
27
Reciprocal lattice
0.00000000000000 0.00000000000000 0.00000000000000 1
0.33333333333333 0.00000000000000 0.00000000000000 1
-0.33333333333333 0.00000000000000 0.00000000000000 1
0.00000000000000 0.33333333333333 0.00000000000000 1
0.33333333333333 0.33333333333333 0.00000000000000 1
-0.33333333333333 0.33333333333333 0.00000000000000 1
0.00000000000000 -0.33333333333333 0.00000000000000 1
0.33333333333333 -0.33333333333333 0.00000000000000 1
-0.33333333333333 -0.33333333333333 0.00000000000000 1
0.00000000000000 0.00000000000000 0.33333333333333 1
0.33333333333333 0.00000000000000 0.33333333333333 1
-0.33333333333333 0.00000000000000 0.33333333333333 1
0.00000000000000 0.33333333333333 0.33333333333333 1
0.33333333333333 0.33333333333333 0.33333333333333 1
-0.33333333333333 0.33333333333333 0.33333333333333 1
0.00000000000000 -0.33333333333333 0.33333333333333 1
0.33333333333333 -0.33333333333333 0.33333333333333 1
-0.33333333333333 -0.33333333333333 0.33333333333333 1
0.00000000000000 0.00000000000000 -0.33333333333333 1
0.33333333333333 0.00000000000000 -0.33333333333333 1
-0.33333333333333 0.00000000000000 -0.33333333333333 1
0.00000000000000 0.33333333333333 -0.33333333333333 1
0.33333333333333 0.33333333333333 -0.33333333333333 1
-0.33333333333333 0.33333333333333 -0.33333333333333 1
0.00000000000000 -0.33333333333333 -0.33333333333333 1
0.33333333333333 -0.33333333333333 -0.33333333333333 1
-0.33333333333333 -0.33333333333333 -0.33333333333333 1
Tetrahedra
162 0.00617283950617
1 1 2 5 10
1 1 4 5 10
1 4 5 10 13
1 2 5 10 11
1 5 10 11 14
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1 2 3 6 11
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1 3 6 11 12
1 6 11 12 15
1 6 11 14 15
1 1 3 4 12
1 3 4 6 12
1 4 6 12 15
1 1 4 10 12
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1 10 12 21 27
1 10 16 25 27
1 10 19 25 27
1 10 19 21 27
1 1 19 20 23
1 1 19 22 23
1 1 4 22 23
1 1 2 20 23
1 1 2 5 23
1 1 4 5 23
1 2 20 21 24
1 2 20 23 24
1 2 5 23 24
1 2 3 21 24
1 2 3 6 24
1 2 5 6 24
1 3 19 21 22
1 3 21 22 24
1 3 6 22 24
1 1 3 19 22
1 1 3 4 22
1 3 4 6 22
1 4 22 23 26
1 4 22 25 26
1 4 7 25 26
1 4 5 23 26
1 4 5 8 26
1 4 7 8 26
1 5 23 24 27
1 5 23 26 27
1 5 8 26 27
1 5 6 24 27
1 5 6 9 27
1 5 8 9 27
1 6 22 24 25
1 6 24 25 27
1 6 9 25 27
1 4 6 22 25
1 4 6 7 25
1 6 7 9 25
1 7 20 25 26
1 7 19 20 25
1 1 7 19 20
1 7 8 20 26
1 2 7 8 20
1 1 2 7 20
1 8 21 26 27
1 8 20 21 26
1 2 8 20 21
1 8 9 21 27
1 3 8 9 21
1 2 3 8 21
1 9 19 25 27
1 9 19 21 27
1 3 9 19 21
1 7 9 19 25
1 1 7 9 19
1 1 3 9 19

6055
test/plovasp/converter/one_site/LOCPROJ Normal file
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File diff suppressed because it is too large Load Diff

13
test/plovasp/converter/one_site/POSCAR Normal file
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@ -0,0 +1,13 @@
SrVO3
3.841
1.0000000000000000 0.0000000000000000 0.0000000000000000
0.0000000000000000 1.0000000000000000 0.0000000000000000
0.0000000000000000 0.0000000000000000 1.0000000000000000
Sr V O
1 1 3
Direct
0.5 0.5 0.5
0.0 0.0 0.0
0.5 0.0 0.0
0.0 0.5 0.0
0.0 0.0 0.5

974
test/plovasp/converter/one_site/PROJCAR Normal file
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@ -0,0 +1,974 @@
ISITE: 2 R= ( 0.0000000 0.0000000 0.0000000 ) Hydrogen-like : n= 1 za= 1.0000
k-point: 1 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 -0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 -0.0000000 -0.0000000 0.0000000 -0.0000000 0.0000000
5 -0.0000000 0.0000000 -0.0000000 0.0000000 -0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.0000000
6 0.1943846 0.5635770 -0.0000000 0.0000000 0.0000000 0.0000000 -0.0188370 -0.0546070 -0.0000000 -0.0000000
7 -0.0112346 0.0566616 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.1159231 0.5847788 -0.0000000 0.0000000
8 0.0000000 -0.0000000 -0.0000000 0.0000000 0.0000000 0.0000000 -0.0000000 -0.0000000 0.0000000 -0.0000000
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 -0.0000000 0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000
13 0.0000000 -0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 -0.0000000 -0.0000000 0.0000000 -0.0000000
14 -0.0000000 0.0000000 0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 0.0000000 -0.0000000 0.0000000
15 -0.0000000 0.0000000 0.0000000 0.0000000 -0.0000000 -0.0000000 -0.0000000 0.0000000 -0.0000000 0.0000000
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 0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000
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 -0.0000000 0.0000000 -0.0001217 0.0008514 -0.1497561 0.9581279 -0.0000000 0.0000000 -0.0004508 0.0028852
21 -0.0000000 0.0000000 -0.7536259 0.6103144 0.0006823 -0.0005381 0.0000000 -0.0000000 -0.0023141 0.0018742
22 -0.0000000 0.0000000 0.0029471 -0.0004451 0.0028849 -0.0004356 0.0000000 0.0000000 -0.9588806 0.1448303
23 -0.0222997 -0.0193299 -0.0000000 -0.0000000 0.0000000 0.0000000 -0.5552623 -0.4813134 0.0000000 0.0000000
24 0.5488983 -0.4885585 -0.0000000 0.0000000 -0.0000000 0.0000000 -0.0220441 0.0196209 0.0000000 -0.0000000
25 0.0018298 -0.0011222 -0.0000000 -0.0000000 -0.0000000 0.0000000 0.1926196 -0.1180961 0.0000000 -0.0000000
26 -0.2259390 -0.0007474 0.0000000 0.0000000 0.0000000 -0.0000000 0.0021464 0.0000074 -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 0.0000142 -0.0000565 0.0213821 -0.1068258 0.0000000 -0.0000000 0.0000519 -0.0002589
29 -0.0000000 0.0000000 0.0182402 -0.1074069 -0.0000071 0.0000585 0.0000000 0.0000000 0.0000452 -0.0002666
30 -0.0000000 0.0000000 -0.0002338 -0.0001361 -0.0002282 -0.0001325 -0.0000000 0.0000000 0.0941792 0.0547645
31 -0.0000002 -0.0000007 -0.0000025 -0.0000002 0.0000001 -0.0000003 -0.0000004 0.0000006 0.0000011 -0.0000004
32 -0.0000003 0.0000010 -0.0000002 -0.0000001 -0.0000000 0.0000004 -0.0000003 0.0000000 -0.0000003 0.0000000
k-point: 2 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 -0.0014537 0.0125914 0.0000000 0.0000000 -0.0000000 -0.0000000 0.0024278 -0.0210277 -0.0000000 0.0000000
2 0.0000000 0.0000000 0.0000069 -0.0000377 -0.0000000 0.0000000 -0.0000000 -0.0000000 -0.0011294 0.0062168
3 0.0000000 0.0000000 -0.0047329 0.0041862 -0.0000000 0.0000000 -0.0000000 -0.0000000 -0.0000287 0.0000254
4 -0.0275726 -0.0115345 0.0000000 0.0000000 -0.0000000 0.0000000 0.0460464 0.0192626 -0.0000000 0.0000000
5 -0.2549344 -0.0628224 -0.0000000 -0.0000000 0.0000000 -0.0000000 0.4257418 0.1049138 0.0000000 -0.0000000
6 -0.1308794 -0.4817042 -0.0000000 -0.0000000 0.0000000 -0.0000000 -0.0728564 -0.2681494 0.0000000 0.0000000
7 0.1122129 0.1126701 -0.0000000 -0.0000000 0.0000000 -0.0000000 -0.1873966 -0.1881602 0.0000000 0.0000000
8 -0.0000000 -0.0000000 0.0034745 -0.0008922 0.0000000 -0.0000000 0.0000000 0.0000000 0.1505372 -0.0396880
9 -0.0000000 -0.0000000 -0.1457991 -0.0545822 0.0000000 -0.0000000 0.0000000 0.0000000 0.0033675 0.0012361
10 0.0271935 0.0148455 0.0000000 -0.0000000 -0.0000000 0.0000000 -0.0454134 -0.0247921 -0.0000000 -0.0000000
11 0.1798377 0.0432760 0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.3003300 -0.0722711 0.0000000 -0.0000000
12 -0.0000000 -0.0000000 0.0001106 0.0001663 0.0000000 0.0000000 0.0000000 0.0000000 0.0913626 0.1364412
13 0.0000000 0.0000000 -0.0037065 0.1641633 -0.0000000 -0.0000000 -0.0000000 -0.0000000 0.0000039 -0.0001996
14 -0.0000000 -0.0000000 -0.4380031 -0.3439310 0.0000000 0.0000000 0.0000000 0.0000000 -0.0307734 -0.0241725
15 0.0000000 0.0000000 -0.0387125 0.0057140 -0.0000000 -0.0000000 -0.0000000 -0.0000000 0.5509428 -0.0812239
16 0.0303415 0.0734015 -0.0000000 0.0000000 0.0000000 0.0000000 -0.0506704 -0.1225809 -0.0000000 0.0000000
17 -0.0189898 -0.0160965 -0.0000000 -0.0000000 0.0000000 -0.0000000 -0.0105710 -0.0089604 -0.0000000 0.0000000
18 -0.0000000 0.0000000 -0.0030429 -0.0009691 -0.0000000 -0.0000000 -0.0000000 0.0000000 -0.1052749 -0.0335264
19 0.0000000 -0.0000000 0.0752620 -0.0808856 -0.0000000 0.0000000 0.0000000 -0.0000000 -0.0021753 0.0023380
20 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.9029934 -0.3629887 -0.0000000 -0.0000000 -0.0000000 -0.0000000
21 -0.0000000 0.0000000 -0.5988639 0.4674931 0.0000000 -0.0000000 0.0000000 -0.0000000 -0.0022701 0.0017722
22 0.0000000 0.0000000 -0.0017958 -0.0022515 -0.0000000 -0.0000000 0.0000000 0.0000000 0.4737477 0.5939284
23 0.3675154 0.5363730 -0.0000000 -0.0000000 -0.0000000 -0.0000000 0.2045843 0.2985821 -0.0000000 -0.0000000
24 0.0256802 0.3419576 -0.0000000 -0.0000000 0.0000000 0.0000000 -0.0428861 -0.5710709 -0.0000000 -0.0000000
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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
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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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32 0.0196957 -0.0143180 0.0443247 0.0643053 0.0889803 0.0318428 -0.0339416 -0.0244822 -0.0446635 0.0324638
k-point: 18 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: 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
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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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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
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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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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
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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

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test/plovasp/converter/one_site/readme.txt Normal file
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A remark on how to get nice test results for a very small k-mesh.
To reproduce this test one first performs a self-consistent cacluation of SrVO3
with 8x8x8 k-points and then obtains projectors (LOCPROJ) with a non-selfconsistent
calculation for the grid 3x3x3.

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test/plovasp/converter/pg_output.out.h5 Normal file
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test/plovasp/converter/rpath.py Normal file
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r"""
The sole role of this module is to determine the current path by
examining rpath.__file__.
"""
pass

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PYTHONPATH=../../python:../../c:$PYTHONPATH ../../../build_pytriqs $1

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r"""
Test suite for modules `converter` + `VaspConverter`.
"""
import unittest
if __name__ == '__main__':
suite = unittest.TestLoader().discover('./')
unittest.TextTestRunner(verbosity=2, buffer=True).run(suite)

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test/plovasp/converter/test_converter_lunio3.py Normal file
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import os
import rpath
_rpath = os.path.dirname(rpath.__file__) + '/'
from pytriqs.applications.dft.converters.plovasp.converter import generate_and_output_as_text
from pytriqs.applications.dft.converters import VaspConverter
import mytest
################################################################################
#
# TestConverterLuNiO3
#
################################################################################
class TestConverterLuNiO3(mytest.MyTestCase):
"""
Function:
def generate_and_output_as_text(pars, el_struct)
and
VaspConverter
Scenarios:
- Parse the config file and produce a correct h5-file for DFTTools.
"""
# Scenario 1
def test_convert_lunio3(self):
generate_and_output_as_text(_rpath + 'lunio3.cfg', _rpath + 'lunio3/')
test_file = _rpath + 'lunio3.test.h5'
converter = VaspConverter(filename=_rpath + 'vasp',
hdf_filename=test_file)
converter.convert_dft_input()
expected_file = _rpath + 'lunio3.out.h5'
self.assertH5FileEqual(test_file, expected_file)
if __name__ == '__main__':
import unittest
unittest.main(verbosity=2, buffer=False)

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test/plovasp/converter/test_converter_one_site.py Normal file
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import os
import rpath
_rpath = os.path.dirname(rpath.__file__) + '/'
from pytriqs.applications.dft.converters.plovasp.converter import generate_and_output_as_text
from pytriqs.applications.dft.converters import VaspConverter
import mytest
################################################################################
#
# TestConverterOneSite
#
################################################################################
class TestConverterOneSite(mytest.MyTestCase):
"""
Function:
def generate_and_output_as_text(pars, el_struct)
and
VaspConverter
Scenarios:
- Parse config file and produce a correct converted h5-file
"""
# Scenario 1
def test_convert_one_site(self):
generate_and_output_as_text(_rpath + 'example.cfg', _rpath + 'one_site/')
test_file = _rpath + 'pg_output.test.h5'
converter = VaspConverter(filename=_rpath + 'vasp',
hdf_filename=test_file)
converter.convert_dft_input()
expected_file = _rpath + 'pg_output.out.h5'
self.assertH5FileEqual(test_file, expected_file)
if __name__ == '__main__':
import unittest
unittest.main(verbosity=2, buffer=False)

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test/plovasp/plotools/rpath.py Normal file
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r"""
The sole role of this module is to determine the current path by
examining rpath.__file__.
"""
pass