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Update SumkDFT for new gf_struct

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hschnait 2022-03-08 14:35:01 +01:00
parent 9ae739afd0
commit a8338819f0
1 changed files with 13 additions and 13 deletions
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python/triqs_dft_tools/sumk_dft.py
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@ -138,10 +138,10 @@ class SumkDFT(object):
# GF structure used for the local things in the k sums # GF structure used for the local things in the k sums
# Most general form allowing for all hybridisation, i.e. largest # Most general form allowing for all hybridisation, i.e. largest
# blocks possible # blocks possible
self.gf_struct_sumk = [[(sp, list(range(self.corr_shells[icrsh]['dim']))) for sp in self.spin_block_names[self.corr_shells[icrsh]['SO']]] self.gf_struct_sumk = [[(sp, self.corr_shells[icrsh]['dim']) for sp in self.spin_block_names[self.corr_shells[icrsh]['SO']]]
for icrsh in range(self.n_corr_shells)] for icrsh in range(self.n_corr_shells)]
# First set a standard gf_struct solver: # First set a standard gf_struct solver:
self.gf_struct_solver = [dict([(sp, list(range(self.corr_shells[self.inequiv_to_corr[ish]]['dim']))) self.gf_struct_solver = [dict([(sp, self.corr_shells[self.inequiv_to_corr[ish]]['dim'])
for sp in self.spin_block_names[self.corr_shells[self.inequiv_to_corr[ish]]['SO']]]) for sp in self.spin_block_names[self.corr_shells[self.inequiv_to_corr[ish]]['SO']]])
for ish in range(self.n_inequiv_shells)] for ish in range(self.n_inequiv_shells)]
# Set standard (identity) maps from gf_struct_sumk <-> # Set standard (identity) maps from gf_struct_sumk <->
@ -151,9 +151,9 @@ class SumkDFT(object):
self.solver_to_sumk_block = [{} self.solver_to_sumk_block = [{}
for ish in range(self.n_inequiv_shells)] for ish in range(self.n_inequiv_shells)]
for ish in range(self.n_inequiv_shells): for ish in range(self.n_inequiv_shells):
for block, inner_list in self.gf_struct_sumk[self.inequiv_to_corr[ish]]: for block, inner_dim in self.gf_struct_sumk[self.inequiv_to_corr[ish]]:
self.solver_to_sumk_block[ish][block] = block self.solver_to_sumk_block[ish][block] = block
for inner in inner_list: for inner in range(inner_dim):
self.sumk_to_solver[ish][ self.sumk_to_solver[ish][
(block, inner)] = (block, inner) (block, inner)] = (block, inner)
self.solver_to_sumk[ish][ self.solver_to_sumk[ish][
@ -743,13 +743,13 @@ class SumkDFT(object):
G_loc = [self.Sigma_imp_iw[icrsh].copy() for icrsh in range( G_loc = [self.Sigma_imp_iw[icrsh].copy() for icrsh in range(
self.n_corr_shells)] # this list will be returned self.n_corr_shells)] # this list will be returned
beta = G_loc[0].mesh.beta beta = G_loc[0].mesh.beta
G_loc_inequiv = [BlockGf(name_block_generator=[(block, GfImFreq(indices=inner, mesh=G_loc[0].mesh)) for block, inner in self.gf_struct_solver[ish].items()], G_loc_inequiv = [BlockGf(name_block_generator=[(block, GfImFreq(target_shape=(block_dim, block_dim), mesh=G_loc[0].mesh)) for block, block_dim in self.gf_struct_solver[ish].items()],
make_copies=False) for ish in range(self.n_inequiv_shells)] make_copies=False) for ish in range(self.n_inequiv_shells)]
elif iw_or_w == "w": elif iw_or_w == "w":
G_loc = [self.Sigma_imp_w[icrsh].copy() for icrsh in range( G_loc = [self.Sigma_imp_w[icrsh].copy() for icrsh in range(
self.n_corr_shells)] # this list will be returned self.n_corr_shells)] # this list will be returned
mesh = G_loc[0].mesh mesh = G_loc[0].mesh
G_loc_inequiv = [BlockGf(name_block_generator=[(block, GfReFreq(indices=inner, mesh=mesh)) for block, inner in self.gf_struct_solver[ish].items()], G_loc_inequiv = [BlockGf(name_block_generator=[(block, GfReFreq(target_shape=(block_dim, block_dim), mesh=mesh)) for block, block_dim in self.gf_struct_solver[ish].items()],
make_copies=False) for ish in range(self.n_inequiv_shells)] make_copies=False) for ish in range(self.n_inequiv_shells)]
for icrsh in range(self.n_corr_shells): for icrsh in range(self.n_corr_shells):
@ -911,7 +911,7 @@ class SumkDFT(object):
for i in range(num_blocs): for i in range(num_blocs):
blocs[i].sort() blocs[i].sort()
self.gf_struct_solver[ish].update( self.gf_struct_solver[ish].update(
[('%s_%s' % (sp, i), list(range(len(blocs[i]))))]) [('%s_%s' % (sp, i), len(blocs[i]))])
# Construct sumk_to_solver taking (sumk_block, sumk_index) --> (solver_block, solver_inner) # Construct sumk_to_solver taking (sumk_block, sumk_index) --> (solver_block, solver_inner)
# and solver_to_sumk taking (solver_block, solver_inner) --> # and solver_to_sumk taking (solver_block, solver_inner) -->
@ -930,12 +930,12 @@ class SumkDFT(object):
# Now calculate degeneracies of orbitals # Now calculate degeneracies of orbitals
dm = {} dm = {}
for block, inner in self.gf_struct_solver[ish].items(): for block, block_dim in self.gf_struct_solver[ish].items():
# get dm for the blocks: # get dm for the blocks:
dm[block] = numpy.zeros( dm[block] = numpy.zeros(
[len(inner), len(inner)], numpy.complex_) [block_dim, block_dim], numpy.complex_)
for ind1 in inner: for ind1 in range(block_dim):
for ind2 in inner: for ind2 in range(block_dim):
block_sumk, ind1_sumk = self.solver_to_sumk[ block_sumk, ind1_sumk = self.solver_to_sumk[
ish][(block, ind1)] ish][(block, ind1)]
block_sumk, ind2_sumk = self.solver_to_sumk[ block_sumk, ind2_sumk = self.solver_to_sumk[
@ -1100,7 +1100,7 @@ class SumkDFT(object):
for i in range(num_blocs): for i in range(num_blocs):
blocs[i].sort() blocs[i].sort()
self.gf_struct_solver[ish].update( self.gf_struct_solver[ish].update(
[('%s_%s' % (sp, i), list(range(len(blocs[i]))))]) [('%s_%s' % (sp, i), len(blocs[i]))])
# Construct sumk_to_solver taking (sumk_block, sumk_index) --> (solver_block, solver_inner) # Construct sumk_to_solver taking (sumk_block, sumk_index) --> (solver_block, solver_inner)
# and solver_to_sumk taking (solver_block, solver_inner) --> # and solver_to_sumk taking (solver_block, solver_inner) -->
@ -1420,7 +1420,7 @@ class SumkDFT(object):
"calculate_diagonalization_matrix: Choices for prop_to_be_diagonal are 'eal' or 'dm'.") "calculate_diagonalization_matrix: Choices for prop_to_be_diagonal are 'eal' or 'dm'.")
return 0 return 0
trans = [{block: numpy.eye(len(indices)) for block, indices in gfs} for gfs in self.gf_struct_sumk] trans = [{block: numpy.eye(block_dim) for block, block_dim in gfs} for gfs in self.gf_struct_sumk]
for ish in shells: for ish in shells:
trafo = {} trafo = {}