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Replaced options EMIN, EMAX with EWINDOW

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It did not make much sense to keep two independent options to
define an energy range. Now the energy window is directly defined
by two floats.
This commit is contained in:
Oleg E. Peil 2015-11-11 18:58:38 +01:00
parent 5ec3e881cd
commit 453c8531c9
2 changed files with 18 additions and 5 deletions
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18
python/vasp/inpconf.py
View File

@ -62,8 +62,7 @@ class ConfigParameters:
self.gr_required = {
'shells': ('shells', lambda s: map(int, s.split())),
'emin': ('emin', float),
'emax': ('emax', float)}
'ewindow': ('ewindow', self.parse_energy_window)}
self.gr_optional = {
'normalize' : ('normalize', self.parse_string_logical, True),
@ -133,6 +132,21 @@ class ConfigParameters:
assert first_char in 'tf', "Logical parameters should be given by either 'True' or 'False'"
return first_char == 't'
################################################################################
#
# parse_energy_window()
#
################################################################################
def parse_energy_window(self, par_str):
"""
Energy window is given by two floats, with the first one being smaller
than the second one.
"""
ftmp = map(float, par_str.split())
assert len(ftmp) == 2, "EWINDOW must be specified by exactly two floats"
assert ftmp[0] < ftmp[1], "The first float in EWINDOW must be smaller than the second one"
return tuple(ftmp)
################################################################################
#
# parse_string_tmatrix()

5
python/vasp/plotools.py
View File

@ -187,8 +187,7 @@ class ProjectorGroup:
"""
Constructor
"""
self.emin = gr_pars['emin']
self.emax = gr_pars['emax']
self.emin, self.emax = gr_pars['ewindow']
self.ishells = gr_pars['shells']
self.ortho = gr_pars['normalize']
self.normion = gr_pars['normion']
@ -319,7 +318,6 @@ class ProjectorShell:
self.lm2 = (self.lorb+1)**2
self.ndim = self.extract_tmatrices(sh_pars)
print " Dimension of subspace:", self.ndim
# if self.tmatrix is None:
# self.ndim = self.lm2 - self.lm1
# else:
@ -620,6 +618,7 @@ def generate_plo(conf_pars, el_struct):
print " Shell : %s"%(pshell.user_index)
print " Orbital l : %i"%(pshell.lorb)
print " Number of ions: %i"%(len(pshell.ion_list))
print " Dimension : %i"%(pshell.ndim)
pshells.append(pshell)
pgroups = []