diff --git a/python/vasp/inpconf.py b/python/vasp/inpconf.py index bbdec89e..0f3ecc24 100644 --- a/python/vasp/inpconf.py +++ b/python/vasp/inpconf.py @@ -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() diff --git a/python/vasp/plotools.py b/python/vasp/plotools.py index c7000ede..5e38c6c0 100644 --- a/python/vasp/plotools.py +++ b/python/vasp/plotools.py @@ -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 = []