Merge pull request TRIQS#205 from phibeck/sumk_bugfix

Bugfix for analyse_block_structure in sumk_dft

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