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Fixed 'nelect_window()' in ProjectorGroup

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Method 'nelect_window()' now correctly takes into account a subset
of bands selected by the energy window.
Also, the number of electrons is now output to a '*.grX' file.
This commit is contained in:
Oleg E. Peil 2015-09-17 12:40:55 +02:00 committed by Michel Ferrero
parent f89ea4c639
commit d70dca3dd7
2 changed files with 10 additions and 3 deletions
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9
python/converters/vasp/python/plotools.py
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@ -178,6 +178,8 @@ class ProjectorGroup:
shell = self.shells[ish] shell = self.shells[ish]
shell.select_projectors(ib_win, nb_min, nb_max) shell.select_projectors(ib_win, nb_min, nb_max)
################################################################################ ################################################################################
# #
# nelect_window # nelect_window
@ -192,7 +194,9 @@ class ProjectorGroup:
rspin = 2.0 if ns_band == 1 else 1.0 rspin = 2.0 if ns_band == 1 else 1.0
for isp in xrange(ns_band): for isp in xrange(ns_band):
for ik in xrange(nk): for ik in xrange(nk):
occ = el_struct.ferw[isp, ik, self.nb_min:self.nb_max+1] ib1 = self.ib_win[ik, isp, 0]
ib2 = self.ib_win[ik, isp, 1]
occ = el_struct.ferw[isp, ik, ib1:ib2+1]
kwght = el_struct.kmesh['kweights'][ik] kwght = el_struct.kmesh['kweights'][ik]
self.nelect += occ.sum() * kwght * rspin self.nelect += occ.sum() * kwght * rspin
@ -521,6 +525,9 @@ def plo_output(conf_pars, el_struct, pshells, pgroups):
head_dict['ewindow'] = (pgroup.emin, pgroup.emax) head_dict['ewindow'] = (pgroup.emin, pgroup.emax)
head_dict['nb_max'] = pgroup.nb_max head_dict['nb_max'] = pgroup.nb_max
# Number of electrons within the window
head_dict['nelect'] = pgroup.nelect_window(el_struct)
head_shells = [] head_shells = []
for ish in pgroup.ishells: for ish in pgroup.ishells:
shell = pgroup.shells[ish] shell = pgroup.shells[ish]

4
python/converters/vasp/test/_plotools/test_plotools.py
View File

@ -5,6 +5,6 @@ import unittest
if __name__ == '__main__': if __name__ == '__main__':
suite = unittest.TestLoader().discover('./') suite = unittest.TestLoader().discover('./')
# unittest.TextTestRunner(verbosity=2, buffer=True).run(suite) unittest.TextTestRunner(verbosity=2, buffer=True).run(suite)
unittest.TextTestRunner(verbosity=2, buffer=False).run(suite) # unittest.TextTestRunner(verbosity=2, buffer=False).run(suite)