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Added transformation of projectors

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Now the matrices read from the input files are actually applied
to projectors.
Also, improved the debug output in 'plotools.py'.
This commit is contained in:
Oleg E. Peil 2015-11-20 16:58:36 +01:00
parent ccc07537ce
commit 770e9f5afc
2 changed files with 72 additions and 27 deletions
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16
python/vasp/plotools.py
View File

@ -89,11 +89,21 @@ def generate_plo(conf_pars, el_struct):
pgroup = ProjectorGroup(gr_par, pshells, eigvals)
pgroup.orthogonalize()
print "Density matrix:"
dm, ov = pshells[pgroup.ishells[0]].density_matrix(el_struct)
print dm
dm_all, ov_all = pshells[pgroup.ishells[0]].density_matrix(el_struct)
nimp = 0.0
for io, dm in enumerate(dm_all[0]):
print " Site %i"%(io + 1)
print dm
ndm = dm.trace()
nimp += ndm
print " trace: ", ndm
print
print " Impurity density:", nimp
print
print "Overlap:"
print ov
for io, ov in enumerate(ov_all[0]):
print " Site %i"%(io + 1)
print ov
if 'dosmesh' in conf_pars.general:
print
print "Evaluating DOS..."

83
python/vasp/proj_shell.py
View File

@ -49,30 +49,7 @@ class ProjectorShell:
self.ndim = self.extract_tmatrices(sh_pars)
self.nion = len(self.ion_list)
# Pre-select a subset of projectors (this should be an array view => no memory is wasted)
# !!! This sucks but I have to change the order of 'ib' and 'ilm' indices here
# This should perhaps be done right after the projector array is read from PLOCAR
# self.proj_arr = proj_raw[self.ion_list, :, :, :, self.lm1:self.lm2].transpose((0, 1, 2, 4, 3))
# We want to select projectors from 'proj_raw' and form an array
# self.proj_arr[nion, ns, nk, nlm, nb]
# TODO: think of a smart way of copying the selected projectors
# perhaps, by redesigning slightly the structure of 'proj_arr' and 'proj_win'
# or by storing only a mapping between site/orbitals and indices of 'proj_raw'
# iproj_l = []
nion = len(self.ion_list)
nlm = self.lm2 - self.lm1
_, ns, nk, nb = proj_raw.shape
self.proj_arr = np.zeros((nion, ns, nk, nlm, nb), dtype=np.complex128)
for io, ion in enumerate(self.ion_list):
for m in xrange(nlm):
# Here we search for the index of the projector with the given isite/l/m indices
for ip, par in enumerate(proj_params):
if par['isite'] - 1 == ion and par['l'] == self.lorb and par['m'] == m:
# iproj_l.append(ip)
self.proj_arr[io, :, :, m, :] = proj_raw[ip, :, :, :]
break
# self.proj_arr = proj_raw[iproj_l, :, :, :].transpose((1, 2, 0, 3))
self.extract_projectors(proj_raw, proj_params)
################################################################################
#
@ -90,11 +67,16 @@ class ProjectorShell:
If both of the options are present a warning is issued and 'tmatrices'
supersedes 'tmatrix'.
Flag 'self.do_transform' is introduced for the optimization purposes
to avoid superfluous matrix multiplications.
"""
nion = len(self.ion_list)
nm = self.lm2 - self.lm1
if 'tmatrices' in sh_pars:
self.do_transform = True
if 'tmatrix' in sh_pars:
mess = "Both TRANSFORM and TRANSFILE are specified, TRANSFORM will be ignored."
issue_warning(mess)
@ -143,6 +125,8 @@ class ProjectorShell:
return ndim
if 'tmatrix' in sh_pars:
self.do_transform = True
raw_matrix = sh_pars['tmatrix']
nrow, ncol = raw_matrix.shape
@ -167,15 +151,66 @@ class ProjectorShell:
return ndim
# If no transformation matrices are provided define a default one
self.do_transform = False
ns_dim = 2 if self.nc_flag else 1
ndim = nm * ns_dim
# We still need the matrices for the output
self.tmatrices = np.zeros((nion, ndim, ndim), dtype=np.complex128)
for io in xrange(nion):
self.tmatrices[io, :, :] = np.identity(ndim, dtype=np.complex128)
return ndim
################################################################################
#
# extract_projectors
#
################################################################################
def extract_projectors(self, proj_raw, proj_params):
"""
Extracts projectors for the given shell.
Projectors are selected from the raw-projector array 'proj_raw'
according to the shell parameters.
If necessary the projectors are transformed usin 'self.tmatrices'.
"""
assert self.nc_flag == False, "Non-collinear case is not implemented"
nion = len(self.ion_list)
nlm = self.lm2 - self.lm1
_, ns, nk, nb = proj_raw.shape
if self.do_transform:
# TODO: implement a non-collinear case
# for a non-collinear case 'ndim' is 'ns * nm'
ndim = self.tmatrices.shape[1]
self.proj_arr = np.zeros((nion, ns, nk, ndim, nb), dtype=np.complex128)
for ik in xrange(nk):
for io, ion in enumerate(self.ion_list):
proj_k = np.zeros((ns, nlm, nb), dtype=np.complex128)
for m in xrange(nlm):
# Here we search for the index of the projector with the given isite/l/m indices
for ip, par in enumerate(proj_params):
if par['isite'] - 1 == ion and par['l'] == self.lorb and par['m'] == m:
proj_k[:, m, :] = proj_raw[ip, :, ik, :]
break
for isp in xrange(ns):
self.proj_arr[io, isp, ik, :, :] = np.dot(self.tmatrices[io, :, :], proj_k[isp, :, :])
else:
# No transformation: just copy the projectors as they are
self.proj_arr = np.zeros((nion, ns, nk, nlm, nb), dtype=np.complex128)
for io, ion in enumerate(self.ion_list):
for m in xrange(nlm):
# Here we search for the index of the projector with the given isite/l/m indices
for ip, par in enumerate(proj_params):
if par['isite'] - 1 == ion and par['l'] == self.lorb and par['m'] == m:
self.proj_arr[io, :, :, m, :] = proj_raw[ip, :, :, :]
break
################################################################################
#
# select_projectors