diff --git a/python/triqs_dft_tools/sumk_dft.py b/python/triqs_dft_tools/sumk_dft.py index b08e2227..7f734761 100644 --- a/python/triqs_dft_tools/sumk_dft.py +++ b/python/triqs_dft_tools/sumk_dft.py @@ -729,8 +729,8 @@ def extract_G_loc(self, mu=None, iw_or_w='iw', with_Sigma=True, with_dc=True, br G_loc : list of BlockGf (Green's function) objects List of the local Green's functions for all (inequivalent) correlated shells, rotated into the corresponding local frames. - If ``transform_to_solver_blocks`` is True, it will be one per correlated shell, else one per - inequivalent correlated shell. + If ``transform_to_solver_blocks`` is True, it will be one per inequivalent correlated shell, else one per + correlated shell. """ if mu is None: @@ -853,11 +853,11 @@ def analyse_block_structure(self, threshold=0.00001, include_shells=None, dm=Non If include_shells is not provided all correlated shells will be analysed. dm : list of dict, optional List of density matrices from which block stuctures are to be analysed. - Each density matrix is a dict {block names: 2d numpy arrays}. + Each density matrix is a dict {block names: 2d numpy arrays} for each correlated shell. If not provided, dm will be calculated from the DFT Hamiltonian by a simple-point BZ integration. hloc : list of dict, optional List of local Hamiltonian matrices from which block stuctures are to be analysed - Each Hamiltonian is a dict {block names: 2d numpy arrays}. + Each Hamiltonian is a dict {block names: 2d numpy arrays} for each inequivalent shell. If not provided, it will be calculated using eff_atomic_levels. """ @@ -873,8 +873,6 @@ def analyse_block_structure(self, threshold=0.00001, include_shells=None, dm=Non for ish in range(self.n_inequiv_shells)] if hloc is None: hloc = self.eff_atomic_levels() - H_loc = [hloc[self.corr_to_inequiv[ish]] - for ish in range(self.n_corr_shells)] if include_shells is None: include_shells = list(range(self.n_inequiv_shells)) @@ -884,7 +882,7 @@ def analyse_block_structure(self, threshold=0.00001, include_shells=None, dm=Non n_orb = self.corr_shells[self.inequiv_to_corr[ish]]['dim'] # gives an index list of entries larger that threshold dmbool = (abs(dens_mat[ish][sp]) > threshold) - hlocbool = (abs(H_loc[ish][sp]) > threshold) + hlocbool = (abs(hloc[ish][sp]) > threshold) # Determine off-diagonal entries in upper triangular part of # density matrix