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added Hloc check in analyse_block_structure

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This commit is contained in:
Gernot J. Kraberger 2016-09-12 15:29:32 +02:00
parent 3430ba2231
commit d8483a0bb1
1 changed files with 14 additions and 5 deletions
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19
python/sumk_dft.py
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@ -715,16 +715,16 @@ class SumkDFT:
# return only the inequivalent shells:
return G_loc_inequiv
def analyse_block_structure(self, threshold=0.00001, include_shells=None, dm=None):
def analyse_block_structure(self, threshold=0.00001, include_shells=None, dm=None, hloc=None):
r"""
Determines the block structure of local Green's functions by analysing the structure of
the corresponding density matrices. The resulting block structures for correlated shells
are stored in self.gf_struct_solver list.
the corresponding density matrices and the local Hamiltonian. The resulting block structures
for correlated shells are stored in self.gf_struct_solver list.
Parameters
----------
threshold : real, optional
If the difference between density matrix elements is below threshold,
If the difference between density matrix / hloc elements is below threshold,
they are considered to be equal.
include_shells : list of integers, optional
List of correlated shells to be analysed.
@ -733,6 +733,10 @@ class SumkDFT:
List of density matrices from which block stuctures are to be analysed.
Each density matrix is a dict {block names: 2d numpy arrays}.
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}.
If not provided, it will be calculated using eff_atomic_levels.
"""
self.gf_struct_solver = [{} for ish in range(self.n_inequiv_shells)]
@ -745,6 +749,10 @@ class SumkDFT:
dm = self.density_matrix(method='using_point_integration')
dens_mat = [dm[self.inequiv_to_corr[ish]]
for ish in range(self.n_inequiv_shells)]
if hloc is None:
hloc = self.eff_atomic_levels()
H_loc = [hloc[self.inequiv_to_corr[ish]]
for ish in range(self.n_inequiv_shells)]
if include_shells is None:
include_shells = range(self.n_inequiv_shells)
@ -754,13 +762,14 @@ class SumkDFT:
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)
# Determine off-diagonal entries in upper triangular part of
# density matrix
offdiag = Set([])
for i in range(n_orb):
for j in range(i + 1, n_orb):
if dmbool[i, j]:
if dmbool[i, j] or hlocbool[i, j]:
offdiag.add((i, j))
# Determine the number of non-hybridising blocks in the gf