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Bugfix for analyse_block_structure in sumk_dft

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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.
This commit is contained in:
phibeck 2022-02-18 16:38:01 -05:00
parent 289265af40
commit 3cd95dcd02
1 changed files with 3 additions and 5 deletions
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8
python/triqs_dft_tools/sumk_dft.py
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@ -853,11 +853,11 @@ class SumkDFT(object):
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 @@ class SumkDFT(object):
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 @@ class SumkDFT(object):
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