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Added some debug output to plotools.py

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Added output of density and overlap matrices to plotools.py.
If one defines a very large window (spanning all bands) one can
compare this output with the one produced by 'debug_density_matrix()'
in class ElectronicStructure.
For a small window, the overlap gives an idea of symmetry-related
degeneracies and of how strong the states are going to be renormalized
by the orthogonalization routine.
This commit is contained in:
Oleg E. Peil 2015-10-16 18:10:48 +02:00
parent 54b9857aa5
commit 67b78c1499
1 changed files with 14 additions and 1 deletions
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15
python/vasp/plotools.py
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@ -2,6 +2,8 @@
import itertools as it import itertools as it
import numpy as np import numpy as np
np.set_printoptions(suppress=True)
# 'simplejson' is supposed to be faster than 'json' in stdlib. # 'simplejson' is supposed to be faster than 'json' in stdlib.
try: try:
import simplejson as json import simplejson as json
@ -141,6 +143,8 @@ def select_bands(eigvals, emin, emax):
ib += 1 ib += 1
ib2 = ib - 1 ib2 = ib - 1
assert ib1 <= ib2, "No bands inside the window for ik = %s"%(ik)
ib_win[ik, isp, 0] = ib1 ib_win[ik, isp, 0] = ib1
ib_win[ik, isp, 1] = ib2 ib_win[ik, isp, 1] = ib2
@ -379,6 +383,7 @@ class ProjectorShell:
assert spin_diag, "spin_diag = False is not implemented" assert spin_diag, "spin_diag = False is not implemented"
occ_mats = np.zeros((ns, nion, nlm, nlm), dtype=np.float64) occ_mats = np.zeros((ns, nion, nlm, nlm), dtype=np.float64)
overlaps = np.zeros((ns, nion, nlm, nlm), dtype=np.float64)
kweights = el_struct.kmesh['kweights'] kweights = el_struct.kmesh['kweights']
occnums = el_struct.ferw occnums = el_struct.ferw
@ -390,11 +395,13 @@ class ProjectorShell:
proj_k = self.proj_win[isp, io, ik, ...] proj_k = self.proj_win[isp, io, ik, ...]
occ_mats[isp, io, :, :] += np.dot(proj_k * occ[ib1:ib2], occ_mats[isp, io, :, :] += np.dot(proj_k * occ[ib1:ib2],
proj_k.conj().T).real * weight proj_k.conj().T).real * weight
overlaps[isp, io, :, :] += np.dot(proj_k,
proj_k.conj().T).real * weight
# if not symops is None: # if not symops is None:
# occ_mats = symmetrize_matrix_set(occ_mats, symops, ions, perm_map) # occ_mats = symmetrize_matrix_set(occ_mats, symops, ions, perm_map)
return occ_mats return occ_mats, overlaps
@ -430,6 +437,12 @@ def generate_plo(conf_pars, el_struct):
pgroups = [] pgroups = []
for gr_par in conf_pars.groups: for gr_par in conf_pars.groups:
pgroup = ProjectorGroup(gr_par, pshells, eigvals, el_struct.ferw) pgroup = ProjectorGroup(gr_par, pshells, eigvals, el_struct.ferw)
print "Density matrix:"
dm, ov = pshells[pgroup.ishells[0]].density_matrix(el_struct)
print dm
print
print "Overlap:"
print ov
# pgroup.orthogonalize() # pgroup.orthogonalize()
pgroups.append(pgroup) pgroups.append(pgroup)