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Fixed a problem with missing nc_flag property

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The ProjectorShell class must inheret 'nc_flag' from somewhere.
This is now done by passing it to the class constructor in
'generate_plo()'.
This commit is contained in:
Oleg E. Peil 2015-11-11 20:30:49 +01:00
parent 453c8531c9
commit a61e0b2526
1 changed files with 3 additions and 2 deletions
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5
python/vasp/plotools.py
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@ -305,10 +305,11 @@ class ProjectorShell:
- proj_raw (numpy.array) : array of raw projectors - proj_raw (numpy.array) : array of raw projectors
""" """
def __init__(self, sh_pars, proj_raw, proj_params): def __init__(self, sh_pars, proj_raw, proj_params, nc_flag):
self.lorb = sh_pars['lshell'] self.lorb = sh_pars['lshell']
self.ion_list = sh_pars['ion_list'] self.ion_list = sh_pars['ion_list']
self.user_index = sh_pars['user_index'] self.user_index = sh_pars['user_index']
self.nc_flag = nc_flag
# try: # try:
# self.tmatrix = sh_pars['tmatrix'] # self.tmatrix = sh_pars['tmatrix']
# except KeyError: # except KeyError:
@ -613,7 +614,7 @@ def generate_plo(conf_pars, el_struct):
print " Generating %i shell%s..."%(nshell, '' if nshell == 1 else 's') print " Generating %i shell%s..."%(nshell, '' if nshell == 1 else 's')
pshells = [] pshells = []
for sh_par in conf_pars.shells: for sh_par in conf_pars.shells:
pshell = ProjectorShell(sh_par, proj_raw, el_struct.proj_params) pshell = ProjectorShell(sh_par, proj_raw, el_struct.proj_params, el_struct.nc_flag)
print print
print " Shell : %s"%(pshell.user_index) print " Shell : %s"%(pshell.user_index)
print " Orbital l : %i"%(pshell.lorb) print " Orbital l : %i"%(pshell.lorb)