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Added calculation of DOS to plotools.py

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Added a function that allows one to get the non-interacting projected DOS for
newly generated projectors. The DOS is calculated with analytical tetrahedron
integration added previously.
At the moment, the DOS is generated and output for debugging purposes
after the projectors are generated. Eventually, there should be an
option in the input config file requesting the output of DOS for a given
energy mesh.
This commit is contained in:
Oleg E. Peil 2015-10-22 16:15:49 +02:00
parent 7957f4b036
commit 2b71180e8e
1 changed files with 76 additions and 3 deletions
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79
python/vasp/plotools.py
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@ -1,6 +1,7 @@
import itertools as it
import numpy as np
import vasp.atm.c_atm_dos as c_atm_dos
np.set_printoptions(suppress=True)
@ -266,8 +267,8 @@ class ProjectorGroup:
p_mat[i1:i2, :nb] = shell.proj_win[ion, isp, ik, :nlm, :nb]
# Now orthogonalize the obtained block projector
p_orth, overl, eig = orthogonalize_projector_matrix(p_mat)
print "ik = ", ik
print overl.real
# print "ik = ", ik
# print overl.real
# Distribute back projectors in the same order
for ish in self.ishells:
shell = self.shells[ish]
@ -372,7 +373,7 @@ class ProjectorShell:
################################################################################
#
# select_projectors
# density_matrix
#
################################################################################
def density_matrix(self, el_struct, site_diag=True, spin_diag=True):
@ -405,6 +406,70 @@ class ProjectorShell:
return occ_mats, overlaps
################################################################################
#
# density_of_states
#
################################################################################
def density_of_states(self, el_struct, emesh):
"""
Returns projected DOS for the shell.
"""
nion, ns, nk, nlm, nbtot = self.proj_win.shape
# There is a problem with data storage structure of projectors that will
# make life more complicated. The problem is that band-indices of projectors
# for different k-points do not match because we store 'nb_max' values starting
# from 0.
nb_max = self.ib_max - self.ib_min + 1
ns_band = self.ib_win.shape[1]
ne = len(emesh)
dos = np.zeros((ne, ns, nion, nlm))
w_k = np.zeros((nk, nb_max, ns, nion, nlm), dtype=np.complex128)
for isp in xrange(ns):
for ik in xrange(nk):
is_b = min(isp, ns_band)
ib1 = self.ib_win[ik, is_b, 0]
ib2 = self.ib_win[ik, is_b, 1] + 1
for ib_g in xrange(ib1, ib2):
for io in xrange(nion):
# Note the difference between 'ib' and 'ibn':
# 'ib' counts from 0 to 'nb_k - 1'
# '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]
w_k[ik, ib, io, :] = proj_k * proj_k.conj()
# eigv_ef = el_struct.eigvals[ik, ib, isp] - el_struct.efermi
itt = el_struct.kmesh['itet'].T
# k-indices are starting from 0 in Python
itt[1:, :] -= 1
for isp in xrange(ns):
for ib, eigk in enumerate(el_struct.eigvals[:, self.ib_min:self.ib_max+1, isp].T):
for ie, e in enumerate(emesh):
eigk_ef = eigk - el_struct.efermi
cti = c_atm_dos.dos_weights_3d(eigk_ef, e, itt)
for im in xrange(nlm):
for io in xrange(nion):
dos[ie, isp, io, im] += np.sum((cti * w_k[itt[1:, :], ib, isp, io, im].real).sum(0) * itt[0, :])
dos *= 2 * el_struct.kmesh['volt']
# 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, ...]
# occ_mats[isp, io, :, :] += np.dot(proj_k * occ[ib1:ib2],
# proj_k.conj().T).real * weight
# overlaps[isp, io, :, :] += np.dot(proj_k,
# proj_k.conj().T).real * weight
# if not symops is None:
# occ_mats = symmetrize_matrix_set(occ_mats, symops, ions, perm_map)
return dos
################################################################################
@ -446,6 +511,14 @@ def generate_plo(conf_pars, el_struct):
print
print "Overlap:"
print ov
print
print "Evaluating DOS..."
emesh = np.linspace(-3.0, 7.0, 4001)
dos = pshells[pgroup.ishells[0]].density_of_states(el_struct, emesh)
de = emesh[1] - emesh[0]
ntot = (dos[1:,...] + dos[:-1,...]).sum(0) / 2 * de
print " Total number of states:", ntot
np.savetxt('pdos.dat', np.vstack((emesh.T, dos[:, 0, 0, :].T)).T)
pgroups.append(pgroup)
return pshells, pgroups