diff --git a/python/triqs_dft_tools/converters/vasp.py b/python/triqs_dft_tools/converters/vasp.py index 0c7b742e..90fb2ab9 100644 --- a/python/triqs_dft_tools/converters/vasp.py +++ b/python/triqs_dft_tools/converters/vasp.py @@ -236,11 +236,12 @@ class VaspConverter(ConverterTools): # TODO: check what 'irep' entry does (it seems to be very specific to dmftproj) pars['irep'] = 0 shells.append(pars) - shion_to_shell[ish].append(i) shorbs_to_globalorbs[ish].append([last_dimension, last_dimension + sh['ndim']]) last_dimension = last_dimension + sh['ndim'] if sh['corr']: + shion_to_shell[ish].append(icsh) + icsh += 1 corr_shells.append(pars) @@ -254,8 +255,7 @@ class VaspConverter(ConverterTools): # to define equivalence classes of sites. n_inequiv_shells, corr_to_inequiv, inequiv_to_corr = ConverterTools.det_shell_equivalence(self, corr_shells) - if mpi.is_master_node(): - print(" No. of inequivalent shells:", n_inequiv_shells) + mpi.report(f" No. of inequivalent shells: {n_inequiv_shells}") # NB!: these rotation matrices are specific to Wien2K! Set to identity in VASP use_rotations = 1 @@ -278,10 +278,6 @@ class VaspConverter(ConverterTools): # TODO: at the moment put T-matrices to identities 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) 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)] @@ -322,8 +318,6 @@ class VaspConverter(ConverterTools): rf_hk.close() # 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) # TODO: implement reading from more than one projector group @@ -376,7 +370,6 @@ class VaspConverter(ConverterTools): #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'] for it in things_to_set: -# print "%s:"%(it), locals()[it] setattr(self,it,locals()[it]) except StopIteration: @@ -384,7 +377,6 @@ class VaspConverter(ConverterTools): fh.close() - proj_or_hk = self.proj_or_hk #new variable: dft_code - this determines which DFT code the inputs come from.