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[vasp] change normion default to False

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In coordination with M. Aichorn and O. Peil we decided to change the
default of the normion to False. This is closed to the behavior of the
other converters w90, elk, and wien2k, which will always orthonormalize
all projectors in a unit cell together (normion=False) and not per ion
site (normion=True). Changed tests accordingly.
This commit is contained in:
Alexander Hampel 2023-07-24 10:41:59 -04:00
parent 999cbb13a2
commit 23723bc580
6 changed files with 8 additions and 6 deletions
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2
doc/guide/conv_vasp.rst
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@ -341,7 +341,7 @@ Optional group parameters:
a per-site (per-ion) basis. That is, if `NORMION = True`, the orthogonality a per-site (per-ion) basis. That is, if `NORMION = True`, the orthogonality
condition will be enforced on each site separately but the Wannier functions condition will be enforced on each site separately but the Wannier functions
on different sites will not be orthogonal. If `NORMION = False`, the Wannier functions on different sites will not be orthogonal. If `NORMION = False`, the Wannier functions
on different sites included in the group will be orthogonal to each other. The default value is **True** on different sites included in the group will be orthogonal to each other. The default value is **False**
* **BANDS** (int int): the energy window specified by two ints: band index of * **BANDS** (int int): the energy window specified by two ints: band index of
lowest band and band index of highest band. Using this overrides the selection lowest band and band index of highest band. Using this overrides the selection
in `EWINDOW`. in `EWINDOW`.

2
python/triqs_dft_tools/converters/plovasp/inpconf.py
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@ -94,7 +94,7 @@ class ConfigParameters:
self.gr_optional = { self.gr_optional = {
'normalize' : ('normalize', self.parse_string_logical, True), 'normalize' : ('normalize', self.parse_string_logical, True),
'normion' : ('normion', self.parse_string_logical, True), 'normion' : ('normion', self.parse_string_logical, False),
'complement' : ('complement', self.parse_string_logical, False), 'complement' : ('complement', self.parse_string_logical, False),
'bands': ('bands', self.parse_band_window)} 'bands': ('bands', self.parse_band_window)}

1
test/python/plovasp/converter/example.cfg
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@ -5,5 +5,6 @@ BASENAME = converter/one_site
LSHELL = 2 LSHELL = 2
IONS = 2 IONS = 2
EWINDOW = -15.0 5.0 EWINDOW = -15.0 5.0
NORMION = True

1
test/python/plovasp/converter/lunio3.cfg
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@ -7,4 +7,5 @@ IONS = [5, 6] [7, 8]
EWINDOW = -0.6 2.7 EWINDOW = -0.6 2.7
TRANSFILE = converter/lunio3/rot_dz2_dx2 TRANSFILE = converter/lunio3/rot_dz2_dx2
NORMALIZE = True NORMALIZE = True
NORMION = True

4
test/python/plovasp/inpconf/test_groups.py
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@ -39,9 +39,9 @@ class TestParseGroups(arraytest.ArrayTestCase):
conf_pars.parse_groups() conf_pars.parse_groups()
res = conf_pars.groups res = conf_pars.groups
expected = [{'index': 1, 'shells': [1, 2], 'ewindow': (-7.6, 3.0), expected = [{'index': 1, 'shells': [1, 2], 'ewindow': (-7.6, 3.0),
'normalize': True, 'normion': True,'complement': False}, 'normalize': True, 'normion': False,'complement': False},
{'index': 2, 'shells': [3], 'ewindow': (-1.6, 2.0), {'index': 2, 'shells': [3], 'ewindow': (-1.6, 2.0),
'normalize': True, 'normion': True,'complement': False}] 'normalize': True, 'normion': False,'complement': False}]
print(res) print(res)
print(expected) print(expected)
self.assertListEqual(res, expected) self.assertListEqual(res, expected)

4
test/python/plovasp/inpconf/test_input.py
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@ -83,7 +83,7 @@ class TestParseInput(arraytest.ArrayTestCase):
[0.,0.,1.]]),'ion_sort':None,'corr':True},{'user_index':3,'ions':{'ion_list':[[0],[1],[2],[3]],'nion':4},'lshell':3,'ion_sort':None,'corr':True}] [0.,0.,1.]]),'ion_sort':None,'corr':True},{'user_index':3,'ions':{'ion_list':[[0],[1],[2],[3]],'nion':4},'lshell':3,'ion_sort':None,'corr':True}]
Groups: Groups:
[{'index':1,'shells':[0,1],'ewindow':(-7.6,3.0),'normalize':True,'normion':True,'complement':False},{'index':2,'shells':[2],'ewindow':(-1.6,2.0),'normalize':True,'normion':True,'complement':False}]""" [{'index':1,'shells':[0,1],'ewindow':(-7.6,3.0),'normalize':True,'normion':False,'complement':False},{'index':2,'shells':[2],'ewindow':(-1.6,2.0),'normalize':True,'normion':False,'complement':False}]"""
self.assertEqual(res, expected) self.assertEqual(res, expected)
@ -106,7 +106,7 @@ Groups:
[{'user_index':1,'ions':{'ion_list':[[4],[5],[6],[7]],'nion':4},'lshell':2,'ion_sort':None,'corr':True}] [{'user_index':1,'ions':{'ion_list':[[4],[5],[6],[7]],'nion':4},'lshell':2,'ion_sort':None,'corr':True}]
Groups: Groups:
[{'index':'1','ewindow':(-7.6,3.0),'normalize':True,'normion':True,'complement':False,'shells':[0]}]""" [{'index':'1','ewindow':(-7.6,3.0),'normalize':True,'normion':False,'complement':False,'shells':[0]}]"""
self.assertEqual(res, expected) self.assertEqual(res, expected)