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Renamed 'params' to 'proj_params' in class Plocar

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This commit is contained in:
Oleg E. Peil 2015-10-14 17:44:01 +02:00
parent f457f5cc7a
commit 89b7a95a8b
2 changed files with 13 additions and 11 deletions
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2
python/vasp/elstruct.py
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@ -56,7 +56,7 @@ class ElectronicStructure:
# For later use it is more convenient to use a different order of indices # For later use it is more convenient to use a different order of indices
# [see ProjectorGroup.orthogonalization()] # [see ProjectorGroup.orthogonalization()]
self.proj_raw = vasp_data.plocar.plo self.proj_raw = vasp_data.plocar.plo
self.proj_params = vasp_data.plocar.params self.proj_params = vasp_data.plocar.proj_params
self.ferw = vasp_data.eigenval.ferw self.ferw = vasp_data.eigenval.ferw

22
python/vasp/vaspio.py
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@ -79,7 +79,7 @@ class Plocar:
vasp_dir += '/' vasp_dir += '/'
# self.params, self.plo, self.ferw = c_plocar_io.read_plocar(vasp_dir + plocar_filename) # self.params, self.plo, self.ferw = c_plocar_io.read_plocar(vasp_dir + plocar_filename)
self.params, self.plo = self.temp_parser(projcar_filename=vasp_dir + "PROJCAR", locproj_filename=vasp_dir + "LOCPROJ") self.proj_params, self.plo = self.temp_parser(projcar_filename=vasp_dir + "PROJCAR", locproj_filename=vasp_dir + "LOCPROJ")
def temp_parser(self, projcar_filename='PROJCAR', locproj_filename='LOCPROJ'): def temp_parser(self, projcar_filename='PROJCAR', locproj_filename='LOCPROJ'):
r""" r"""
@ -105,7 +105,7 @@ class Plocar:
nproj, nspin, nk, nband = map(int, line.split()) nproj, nspin, nk, nband = map(int, line.split())
plo = np.zeros((nproj, nspin, nk, nband), dtype=np.complex128) plo = np.zeros((nproj, nspin, nk, nband), dtype=np.complex128)
params = [{} for i in xrange(nproj)] proj_params = [{} for i in xrange(nproj)]
iproj_site = 0 iproj_site = 0
is_first_read = True is_first_read = True
@ -115,9 +115,11 @@ class Plocar:
isite = int(line.split()[1]) isite = int(line.split()[1])
if not is_first_read: if not is_first_read:
for il in xrange(norb): for il in xrange(norb):
params[iproj_site * norb + il]['isite'] = isite ip_new = iproj_site * norb + il
params[iproj_site * norb + il]['l'] = params[(iproj_site - 1) * norb + il]['l'] ip_prev = (iproj_site - 1) * norb + il
params[iproj_site * norb + il]['m'] = params[(iproj_site - 1) * norb + il]['m'] proj_params[ip_new]['isite'] = isite
proj_params[ip_new]['l'] = proj_params[ip_prev]['l']
proj_params[ip_new]['m'] = proj_params[ip_prev]['m']
for ispin in xrange(nspin): for ispin in xrange(nspin):
for ik in xrange(nk): for ik in xrange(nk):
@ -132,9 +134,9 @@ class Plocar:
l, m = lm_to_l_m(lm) l, m = lm_to_l_m(lm)
# For the first read 'iproj_site = 0' and only orbital index 'il' is used # For the first read 'iproj_site = 0' and only orbital index 'il' is used
params[il]['isite'] = isite proj_params[il]['isite'] = isite
params[il]['l'] = l proj_params[il]['l'] = l
params[il]['m'] = m proj_params[il]['m'] = m
is_first_read = False is_first_read = False
@ -151,10 +153,10 @@ class Plocar:
line = self.search_for(f, "^ *ISITE") line = self.search_for(f, "^ *ISITE")
print "Read parameters:" print "Read parameters:"
for il, par in enumerate(params): for il, par in enumerate(proj_params):
print il, " -> ", par print il, " -> ", par
return params, plo return proj_params, plo
def search_for(self, f, patt): def search_for(self, f, patt):