diff --git a/doc/guide/conv_vasp.rst b/doc/guide/conv_vasp.rst index f563e6aa..12b1488b 100644 --- a/doc/guide/conv_vasp.rst +++ b/doc/guide/conv_vasp.rst @@ -341,7 +341,7 @@ Optional group parameters: 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 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 lowest band and band index of highest band. Using this overrides the selection in `EWINDOW`. diff --git a/python/triqs_dft_tools/converters/plovasp/inpconf.py b/python/triqs_dft_tools/converters/plovasp/inpconf.py index 040fc121..978ee355 100644 --- a/python/triqs_dft_tools/converters/plovasp/inpconf.py +++ b/python/triqs_dft_tools/converters/plovasp/inpconf.py @@ -94,7 +94,7 @@ class ConfigParameters: self.gr_optional = { '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), 'bands': ('bands', self.parse_band_window)} diff --git a/test/python/plovasp/converter/example.cfg b/test/python/plovasp/converter/example.cfg index 9283e911..b45faf4c 100644 --- a/test/python/plovasp/converter/example.cfg +++ b/test/python/plovasp/converter/example.cfg @@ -5,5 +5,6 @@ BASENAME = converter/one_site LSHELL = 2 IONS = 2 EWINDOW = -15.0 5.0 +NORMION = True diff --git a/test/python/plovasp/converter/lunio3.cfg b/test/python/plovasp/converter/lunio3.cfg index 1cd2f084..b35286ac 100644 --- a/test/python/plovasp/converter/lunio3.cfg +++ b/test/python/plovasp/converter/lunio3.cfg @@ -7,4 +7,5 @@ IONS = [5, 6] [7, 8] EWINDOW = -0.6 2.7 TRANSFILE = converter/lunio3/rot_dz2_dx2 NORMALIZE = True +NORMION = True diff --git a/test/python/plovasp/inpconf/test_groups.py b/test/python/plovasp/inpconf/test_groups.py index f09b2498..f51bc066 100644 --- a/test/python/plovasp/inpconf/test_groups.py +++ b/test/python/plovasp/inpconf/test_groups.py @@ -39,9 +39,9 @@ class TestParseGroups(arraytest.ArrayTestCase): conf_pars.parse_groups() res = conf_pars.groups 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), - 'normalize': True, 'normion': True,'complement': False}] + 'normalize': True, 'normion': False,'complement': False}] print(res) print(expected) self.assertListEqual(res, expected) diff --git a/test/python/plovasp/inpconf/test_input.py b/test/python/plovasp/inpconf/test_input.py index 9a3652be..0d0d629e 100644 --- a/test/python/plovasp/inpconf/test_input.py +++ b/test/python/plovasp/inpconf/test_input.py @@ -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}] 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) @@ -106,7 +106,7 @@ Groups: [{'user_index':1,'ions':{'ion_list':[[4],[5],[6],[7]],'nion':4},'lshell':2,'ion_sort':None,'corr':True}] 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)