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Fixed the calculation of 'nelect'

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In the previous commit the calculation of 'nelect' was implemented
incorrectly. The sum over k-points must also contain k-weights
and a spin factor (2.0 for ns = 1).

The calculation of 'nelect' is now implemented as a separate method
of ProjectorGroup.
This commit is contained in:
Oleg Peil 2015-03-02 21:43:46 +01:00 committed by Michel Ferrero
parent b78a06d36f
commit b325028efd
1 changed files with 21 additions and 8 deletions
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29
python/converters/vasp/python/plotools.py
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@ -166,18 +166,30 @@ class ProjectorGroup:
self.nb_min = nb_min
self.nb_max = nb_max
# Determine the total number of electrons within the window
self.nelect = 0
nk, ns_band, _ = ib_win.shape
for isp in xrange(ns_band):
for ik in xrange(nk):
self.nelect += ferw[isp, ik, self.nb_min:self.nb_max+1].sum()
# Select projectors within the energy window
for ish in self.ishells:
shell = self.shells[ish]
shell.select_projectors(ib_win, nb_min, nb_max)
################################################################################
#
# nelect_window
#
################################################################################
def nelect_window(self, el_struct):
"""
Determines the total number of electrons within the window.
"""
self.nelect = 0
nk, ns_band, _ = self.ib_win.shape
rspin = 2.0 if ns_band == 1 else 1.0
for isp in xrange(ns_band):
for ik in xrange(nk):
occ = el_struct.ferw[isp, ik, self.nb_min:self.nb_max+1]
kwght = el_struct.kmesh['kweights'][ik]
self.nelect += occ.sum() * kwght * rspin
return self.nelect
################################################################################
#
@ -423,7 +435,8 @@ def plo_output(conf_pars, pshells, pgroups, el_struct):
f.write("# Energy window: emin, emax\n")
f.write("%i %i\n"%(gr.emin, gr.emax))
f.write("# Number of electrons within the window\n")
f.write("%s\n"%(gr.nelect))
nelect = gr.nelect_window(el_struct)
f.write("%s\n"%(round(nelect, 5)))
f.write("# Eigenvalues: is, ik, ib1, ib2 then list of values\n")
nk, ns_band, _ = gr.ib_win.shape