[vasp] change normion default to False

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.

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`.

python/triqs_dft_tools/converters/plovasp/inpconf.py

@@ -94,7 +94,7 @@ def __init__(self, input_filename, verbosity=1):
 
         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)}
 

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
 
 

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
 

test/python/plovasp/inpconf/test_groups.py

@@ -39,9 +39,9 @@ def test_example(self):
         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)

test/python/plovasp/inpconf/test_input.py

@@ -83,7 +83,7 @@ def test_example(self):
 [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 @@ def test_example_no_groups(self):
 [{'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)