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Fixed a bug in 'shell.density_matrix()' and added some output

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The first two indices in 'proj_win[...]' were incorrect in
the density matrix routine.
Added output on the processed shells.
This commit is contained in:
Oleg E. Peil 2015-11-10 12:24:14 +01:00
parent fa420924af
commit d3dd546cee
1 changed files with 12 additions and 3 deletions
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15
python/vasp/plotools.py
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@ -388,6 +388,7 @@ class ProjectorShell:
occ_mats = np.zeros((ns, nion, nlm, nlm), dtype=np.float64)
overlaps = np.zeros((ns, nion, nlm, nlm), dtype=np.float64)
# self.proj_win = np.zeros((nion, ns, nk, nlm, nb_max), dtype=np.complex128)
kweights = el_struct.kmesh['kweights']
occnums = el_struct.ferw
ib1 = self.ib_min
@ -395,7 +396,7 @@ class ProjectorShell:
for isp in xrange(ns):
for ik, weight, occ in it.izip(it.count(), kweights, occnums[isp, :, :]):
for io in xrange(nion):
proj_k = self.proj_win[isp, io, ik, ...]
proj_k = self.proj_win[io, isp, ik, ...]
occ_mats[isp, io, :, :] += np.dot(proj_k * occ[ib1:ib2],
proj_k.conj().T).real * weight
overlaps[isp, io, :, :] += np.dot(proj_k,
@ -439,7 +440,7 @@ class ProjectorShell:
# 'ibn' counts from 'ib1 - ib_min' to 'ib2 - ib_min'
ib = ib_g - ib1
ibn = ib_g - self.ib_min
proj_k = self.proj_win[isp, io, ik, :, ib]
proj_k = self.proj_win[io, isp, ik, :, ib]
w_k[ik, ib, io, :] = proj_k * proj_k.conj()
# eigv_ef = el_struct.eigvals[ik, ib, isp] - el_struct.efermi
@ -497,9 +498,17 @@ def generate_plo(conf_pars, el_struct):
# eigvals(nktot, nband, ispin) are defined with respect to the Fermi level
eigvals = el_struct.eigvals - efermi
nshell = len(conf_pars.shells)
print
print " Generating %i shell%s..."%(nshell, '' if nshell == 1 else 's')
pshells = []
for sh_par in conf_pars.shells:
pshells.append(ProjectorShell(sh_par, proj_raw, el_struct.proj_params))
pshell = ProjectorShell(sh_par, proj_raw, el_struct.proj_params)
print
print " Shell : %s"%(pshell.user_index)
print " Orbital l : %i"%(pshell.lorb)
print " Number of ions: %i"%(len(pshell.ion_list))
pshells.append(pshell)
pgroups = []
for gr_par in conf_pars.groups: