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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 2016-03-24 20:11:57 +01:00
parent 9112587d18
commit 96104cf10d
13 changed files with 6971 additions and 7824 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

2
python/converters/plovasp/examples/simple/INCAR
View File

@ -7,7 +7,7 @@ EMIN = -2.0
ENCUT = 550
ENAUG = 1100
IBRION = -1
ICHARG = 1
ICHARG = 11
ISIF = 4
ISMEAR = -5
ISPIN = 1

2
python/converters/plovasp/examples/simple/KPOINTS
View File

@ -1,4 +1,4 @@
Automatic kpoint scheme
0
Gamma
3 3 3
2 2 2

3
python/converters/plovasp/examples/simple/example.cfg
View File

@ -2,7 +2,6 @@
[Shell 1]
LSHELL = 2
IONS = 1
EMIN = -15.0
EMAX = 5.0
EWINDOW = -15.0 5.0

11232
test/plovasp/proj_group/one_site/LOCPROJ
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File diff suppressed because it is too large Load Diff

20
test/plovasp/proj_group/projortho.out
View File

@ -1,10 +1,10 @@
density matrix: [[[[ 0.54239247 -0.00069108 0.00000946 -0.0006764 -0.00000019]
[-0.00069108 0.54295558 0.00000486 0.00082858 -0.00002492]
[ 0.00000946 0.00000486 0.57155761 0.00000454 0.00000002]
[-0.0006764 0.00082858 0.00000454 0.5466635 0.00002474]
[-0.00000019 -0.00002492 0.00000002 0.00002474 0.57284184]]]]
overlap matrix: [[[[ 1.00000008 0. -0. 0. 0. ]
[ 0. 1.00000008 -0. -0. 0. ]
[-0. -0. 1.00000008 -0. -0. ]
[ 0. -0. -0. 1.00000008 -0. ]
[ 0. 0. -0. -0. 1.00000008]]]]
density matrix: [[[[ 0.54239242 -0.00069107 0.00000946 -0.00067639 -0.00000019]
[-0.00069107 0.54295547 0.00000486 0.00082855 -0.00002492]
[ 0.00000946 0.00000486 0.57155757 0.00000454 0.00000002]
[-0.00067639 0.00082855 0.00000454 0.54666342 0.00002474]
[-0.00000019 -0.00002492 0.00000002 0.00002474 0.57284179]]]]
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.]]]]

507
test/plovasp/proj_group/simple/DOSCAR
View File

@ -1,507 +0,0 @@
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 7.60874112 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
-1.880 0.0000E+00 0.6000E+01
-1.850 0.0000E+00 0.6000E+01
-1.820 0.0000E+00 0.6000E+01
-1.790 0.0000E+00 0.6000E+01
-1.760 0.0000E+00 0.6000E+01
-1.730 0.0000E+00 0.6000E+01
-1.700 0.0000E+00 0.6000E+01
-1.670 0.0000E+00 0.6000E+01
-1.640 0.0000E+00 0.6000E+01
-1.610 0.0000E+00 0.6000E+01
-1.580 0.0000E+00 0.6000E+01
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278
test/plovasp/proj_group/simple/EIGENVAL
View File

@ -1,278 +0,0 @@
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CAR
unknown system
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2432
test/plovasp/proj_group/simple/LOCPROJ
View File

File diff suppressed because it is too large Load Diff

290
test/plovasp/proj_group/simple/PROJCAR
View File

@ -1,290 +0,0 @@
ISITE: 1 R= ( 0.0000000 0.0000000 0.0000000 ) Hydrogen-like : n= 1 za= 1.0000
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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

3
test/plovasp/proj_group/test_all.py
View File

@ -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)

2
test/plovasp/proj_group/test_block_map.py
View File

@ -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

12
test/plovasp/proj_group/test_one_site.py
View File

@ -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)

12
test/plovasp/proj_group/test_select_bands.py
View File

@ -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)