diff --git a/python/solid_dmft/dmft_tools/initial_self_energies.py b/python/solid_dmft/dmft_tools/initial_self_energies.py index 6daadba7..65a4c5ee 100755 --- a/python/solid_dmft/dmft_tools/initial_self_energies.py +++ b/python/solid_dmft/dmft_tools/initial_self_energies.py @@ -521,7 +521,7 @@ def determine_dc_and_initial_sigma(general_params, gw_params, advanced_params, s for iineq in range(sum_k.n_inequiv_shells)] for icrsh in range(sum_k.n_inequiv_shells): dc_pot = sum_k.block_structure.convert_matrix(sum_k.dc_imp[sum_k.inequiv_to_corr[icrsh]], - ish_from=sum_k.inequiv_to_corr[icrsh], + ish_from=icrsh, space_from='sumk', space_to='solver') if (general_params['magnetic'] and general_params['magmom'] and sum_k.SO == 0): diff --git a/python/solid_dmft/dmft_tools/solver.py b/python/solid_dmft/dmft_tools/solver.py index ab909ebd..0d067298 100755 --- a/python/solid_dmft/dmft_tools/solver.py +++ b/python/solid_dmft/dmft_tools/solver.py @@ -556,7 +556,7 @@ def make_positive_definite(G): for name, g0 in self.G0_freq: spin = name.split('_')[0] if not self.sum_k.corr_shells[self.icrsh]['SO'] else name ftps_name = self.convert_ftps[spin] - solver_eal = self.sum_k.block_structure.convert_matrix(sumk_eal, space_from='sumk', ish_from=self.sum_k.inequiv_to_corr[self.icrsh])[name] + solver_eal = self.sum_k.block_structure.convert_matrix(sumk_eal, space_from='sumk', ish_from=self.icrsh)[name] self.Delta_freq[name] << Omega + 1j * self.general_params['eta'] - inverse(g0) - solver_eal # solver Delta is symmetrized by just using 'up_0' channel self.Delta_freq_solver[ftps_name] << Omega + 1j * self.general_params['eta'] - inverse(g0) - solver_eal @@ -626,7 +626,7 @@ def make_positive_definite(G): # fill Hloc FTPS object # get hloc_dft from effective atomic levels for name, gf in self.Delta_freq: - solver_eal = self.sum_k.block_structure.convert_matrix(sumk_eal, space_from='sumk', ish_from=self.sum_k.inequiv_to_corr[self.icrsh])[name] + solver_eal = self.sum_k.block_structure.convert_matrix(sumk_eal, space_from='sumk', ish_from=self.icrsh)[name] if not self.sum_k.corr_shells[self.icrsh]['SO']: name = self.convert_ftps[name.split('_')[0]] solver_eal = solver_eal.real