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Bugfix for analyse_block_structure in sumk_dft
This caused inconsistencies between the shapes of Hloc and density_matrix, since they were in the shape of n_corr_shells vs n_inequiv_shells, respectively.
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@ -851,11 +851,11 @@ class SumkDFT(object):
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If include_shells is not provided all correlated shells will be analysed.
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dm : list of dict, optional
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List of density matrices from which block stuctures are to be analysed.
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Each density matrix is a dict {block names: 2d numpy arrays}.
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Each density matrix is a dict {block names: 2d numpy arrays} for each correlated shell.
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If not provided, dm will be calculated from the DFT Hamiltonian by a simple-point BZ integration.
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hloc : list of dict, optional
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List of local Hamiltonian matrices from which block stuctures are to be analysed
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Each Hamiltonian is a dict {block names: 2d numpy arrays}.
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Each Hamiltonian is a dict {block names: 2d numpy arrays} for each inequivalent shell.
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If not provided, it will be calculated using eff_atomic_levels.
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"""
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@ -871,8 +871,6 @@ class SumkDFT(object):
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for ish in range(self.n_inequiv_shells)]
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if hloc is None:
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hloc = self.eff_atomic_levels()
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H_loc = [hloc[self.corr_to_inequiv[ish]]
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for ish in range(self.n_corr_shells)]
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if include_shells is None:
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include_shells = list(range(self.n_inequiv_shells))
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@ -882,7 +880,7 @@ class SumkDFT(object):
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n_orb = self.corr_shells[self.inequiv_to_corr[ish]]['dim']
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# gives an index list of entries larger that threshold
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dmbool = (abs(dens_mat[ish][sp]) > threshold)
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hlocbool = (abs(H_loc[ish][sp]) > threshold)
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hlocbool = (abs(hloc[ish][sp]) > threshold)
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# Determine off-diagonal entries in upper triangular part of
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# density matrix
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