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[VaspConverter] fix mapping from shell/ions to corr-shells

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This commit is contained in:
Oleg Peil 2023-03-27 18:55:10 +02:00
parent 67188b4a43
commit 6438a0dbc6
1 changed files with 3 additions and 11 deletions
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14
python/triqs_dft_tools/converters/vasp.py
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@ -236,11 +236,12 @@ class VaspConverter(ConverterTools):
# TODO: check what 'irep' entry does (it seems to be very specific to dmftproj) # TODO: check what 'irep' entry does (it seems to be very specific to dmftproj)
pars['irep'] = 0 pars['irep'] = 0
shells.append(pars) shells.append(pars)
shion_to_shell[ish].append(i)
shorbs_to_globalorbs[ish].append([last_dimension, shorbs_to_globalorbs[ish].append([last_dimension,
last_dimension + sh['ndim']]) last_dimension + sh['ndim']])
last_dimension = last_dimension + sh['ndim'] last_dimension = last_dimension + sh['ndim']
if sh['corr']: if sh['corr']:
shion_to_shell[ish].append(icsh)
icsh += 1
corr_shells.append(pars) corr_shells.append(pars)
@ -254,8 +255,7 @@ class VaspConverter(ConverterTools):
# to define equivalence classes of sites. # to define equivalence classes of sites.
n_inequiv_shells, corr_to_inequiv, inequiv_to_corr = ConverterTools.det_shell_equivalence(self, corr_shells) n_inequiv_shells, corr_to_inequiv, inequiv_to_corr = ConverterTools.det_shell_equivalence(self, corr_shells)
if mpi.is_master_node(): mpi.report(f" No. of inequivalent shells: {n_inequiv_shells}")
print(" No. of inequivalent shells:", n_inequiv_shells)
# NB!: these rotation matrices are specific to Wien2K! Set to identity in VASP # NB!: these rotation matrices are specific to Wien2K! Set to identity in VASP
use_rotations = 1 use_rotations = 1
@ -278,10 +278,6 @@ class VaspConverter(ConverterTools):
# TODO: at the moment put T-matrices to identities # TODO: at the moment put T-matrices to identities
T.append(numpy.identity(lmax, complex)) T.append(numpy.identity(lmax, complex))
# if nc_flag:
## TODO: implement the noncollinear part
# raise NotImplementedError("Noncollinear calculations are not implemented")
# else:
hopping = numpy.zeros([n_k, n_spin_blocs, nb_max, nb_max], complex) hopping = numpy.zeros([n_k, n_spin_blocs, nb_max, nb_max], complex)
f_weights = numpy.zeros([n_k, n_spin_blocs, nb_max], complex) f_weights = numpy.zeros([n_k, n_spin_blocs, nb_max], complex)
band_window = [numpy.zeros((n_k, 2), dtype=int) for isp in range(n_spin_blocs)] band_window = [numpy.zeros((n_k, 2), dtype=int) for isp in range(n_spin_blocs)]
@ -322,8 +318,6 @@ class VaspConverter(ConverterTools):
rf_hk.close() rf_hk.close()
# Projectors # Projectors
# print n_orbitals
# print [crsh['dim'] for crsh in corr_shells]
proj_mat_csc = numpy.zeros([n_k, n_spin_blocs, sum([sh['dim'] for sh in shells]), numpy.max(n_orbitals)], complex) proj_mat_csc = numpy.zeros([n_k, n_spin_blocs, sum([sh['dim'] for sh in shells]), numpy.max(n_orbitals)], complex)
# TODO: implement reading from more than one projector group # TODO: implement reading from more than one projector group
@ -376,7 +370,6 @@ class VaspConverter(ConverterTools):
#corr_shell.pop('ion_list') #corr_shell.pop('ion_list')
things_to_set = ['n_shells','shells','n_corr_shells','corr_shells','n_spin_blocs','n_orbitals','n_k','SO','SP','energy_unit'] 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: for it in things_to_set:
# print "%s:"%(it), locals()[it]
setattr(self,it,locals()[it]) setattr(self,it,locals()[it])
except StopIteration: except StopIteration:
@ -384,7 +377,6 @@ class VaspConverter(ConverterTools):
fh.close() fh.close()
proj_or_hk = self.proj_or_hk proj_or_hk = self.proj_or_hk
#new variable: dft_code - this determines which DFT code the inputs come from. #new variable: dft_code - this determines which DFT code the inputs come from.