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added corr flag to vasp_converter

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This commit is contained in:
Malte Schüler 2019-06-28 15:14:12 +02:00
parent 1dd7552529
commit 3666518bdf
1 changed files with 39 additions and 11 deletions
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50
python/converters/vasp_converter.py
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@ -155,10 +155,15 @@ class VaspConverter(ConverterTools):
charge_below = 0.0 # This is not defined in VASP interface
# Note that in the DftTools convention each site gives a separate correlated shell!
n_shells = sum([len(sh['ion_list']) for sh in p_shells])
n_corr_shells = sum([len(sh['ion_list']) for sh in p_shells])
shells = []
corr_shells = []
shion_to_corr_shell = [[] for ish in xrange(len(p_shells))]
shion_to_shell = [[] for ish in xrange(len(p_shells))]
shorbs_to_globalorbs = [[] for ish in xrange(len(p_shells))]
shorbs_to_globalorbs[0] = [0,p_shells[0]['ndim'] ]
crshorbs_to_globalorbs = []
icsh = 0
for ish, sh in enumerate(p_shells):
ion_list = sh['ion_list']
@ -168,16 +173,25 @@ class VaspConverter(ConverterTools):
# We set all sites inequivalent
pars['sort'] = sh['ion_sort'][i]
pars['l'] = sh['lorb']
pars['corr'] = sh['corr']
pars['dim'] = sh['ndim']
pars['ion_list'] = sh['ion_list']
pars['SO'] = SO
# TODO: check what 'irep' entry does (it seems to be very specific to dmftproj)
pars['irep'] = 0
corr_shells.append(pars)
shion_to_corr_shell[ish].append(i)
shells.append(pars)
shion_to_shell[ish].append(i)
if ish > 0:
shorbs_to_globalorbs[ish] = [shorbs_to_globalorbs[ish-1][1],
shorbs_to_globalorbs[ish-1][1]+sh['ndim']]
if pars['corr']:
corr_shells.append(pars)
crshorbs_to_globalorbs.append(shorbs_to_globalorbs[ish])
# TODO: generalize this to the case of multiple shell groups
n_shells = n_corr_shells # No non-correlated shells at the moment
shells = corr_shells
n_corr_shells = len(corr_shells)
#n_shells = n_corr_shells # No non-correlated shells at the moment
#shells = corr_shells
# FIXME: atomic sorts in Wien2K are not the same as in VASP.
# A symmetry analysis from OUTCAR or symmetry file should be used
@ -230,7 +244,7 @@ class VaspConverter(ConverterTools):
# Projectors
# print n_orbitals
# print [crsh['dim'] for crsh in corr_shells]
proj_mat = numpy.zeros([n_k, n_spin_blocs, n_corr_shells, max([crsh['dim'] for crsh in corr_shells]), numpy.max(n_orbitals)], numpy.complex_)
proj_mat_all = numpy.zeros([n_k, n_spin_blocs, n_corr_shells, sum([sh['dim'] for sh in shells]), numpy.max(n_orbitals)], numpy.complex_)
# TODO: implement reading from more than one projector group
# In 'dmftproj' each ion represents a separate correlated shell.
@ -249,14 +263,28 @@ class VaspConverter(ConverterTools):
for isp in xrange(n_spin_blocs):
for ik in xrange(n_k):
for ion in xrange(len(sh['ion_list'])):
icsh = shion_to_corr_shell[ish][ion]
for ilm in xrange(sh['ndim']):
icsh = shion_to_shell[ish][ion]
for ilm in xrange(shorbs_to_globalorbs[ish][0],shorbs_to_globalorbs[ish][1]):
for ib in xrange(n_orbitals[ik, isp]):
# This is to avoid confusion with the order of arguments
pr = rf.next()
pi = rf.next()
proj_mat[ik, isp, icsh, ilm, ib] = complex(pr, pi)
proj_mat_all[ik, isp, icsh, ilm, ib] = complex(pr, pi)
# now save only projectors with flag 'corr' to proj_mat
proj_mat = numpy.zeros([n_k, n_spin_blocs, n_corr_shells, sum([crsh['dim'] for crsh in corr_shells]), numpy.max(n_orbitals)], numpy.complex_)
addIndex = 0
for ish, corr_shell in enumerate(corr_shells):
if True:
for isp in xrange(n_spin_blocs):
for ik in xrange(n_k):
for ion in xrange(len(corr_shell['ion_list'])):
icsh = shion_to_shell[ish][ion]
for iclm,ilm in enumerate(xrange(crshorbs_to_globalorbs[ish][0],crshorbs_to_globalorbs[ish][1])):
for ib in xrange(n_orbitals[ik, isp]):
proj_mat[ik,isp,icsh,iclm+addIndex,ib] = proj_mat_all[ik,isp,icsh,ilm,ib]
addIndex += corr_shell['dim']
things_to_set = ['n_shells','shells','n_corr_shells','corr_shells','n_spin_blocs','n_orbitals','n_k','SO','SP','energy_unit']
for it in things_to_set:
# print "%s:"%(it), locals()[it]
@ -274,7 +302,7 @@ class VaspConverter(ConverterTools):
# The subgroup containing the data. If it does not exist, it is created. If it exists, the data is overwritten!
things_to_save = ['energy_unit','n_k','k_dep_projection','SP','SO','charge_below','density_required',
'symm_op','n_shells','shells','n_corr_shells','corr_shells','use_rotations','rot_mat',
'rot_mat_time_inv','n_reps','dim_reps','T','n_orbitals','proj_mat','bz_weights','hopping',
'rot_mat_time_inv','n_reps','dim_reps','T','n_orbitals','proj_mat','proj_mat_all','bz_weights','hopping',
'n_inequiv_shells', 'corr_to_inequiv', 'inequiv_to_corr']
for it in things_to_save: ar[self.dft_subgrp][it] = locals()[it]