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Add adapt_deg_shells method and call it in map_gf_struct

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This commit is contained in:
Hermann Schnait 2019-06-24 10:15:09 +02:00
parent f695ccac7a
commit bd228de768
1 changed files with 31 additions and 19 deletions
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50
python/block_structure.py
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@ -437,30 +437,39 @@ class BlockStructure(object):
else:
self.sumk_to_solver[ish][k] = (None, None)
# adapt deg_shells
if self.deg_shells is not None:
for degsh in self.deg_shells[ish]:
if isinstance(degsh, dict):
for key in degsh.keys():
if not key in gf_struct:
del degsh[key]
continue
if gf_struct[key] != self.gf_struct_solver[ish][key]:
v, C = degsh[key]
degsh[key][0] = \
v[gf_struct[key], :][:, gf_struct[key]]
warn(
'Removing shells from degenerate shell {}. Cannot guarantee that they continue to be equivalent.')
else: # degshell is list
degsh1 = copy.deepcopy(degsh) # in order to not remove a key while iterating
for key in degsh1:
if not key in gf_struct:
warn('Removing shells from degenerate shell {}.')
degsh.remove(key)
self.adapt_deg_shells(gf_struct, ish)
# reindexing gf_struct so that it starts with 0
for k in gf_struct:
gf_struct[k] = range(len(gf_struct[k]))
self.gf_struct_solver[ish] = gf_struct
def adapt_deg_shells(gf_struct, ish=0):
""" Adapts the deg_shells to a new gf_struct
Internally called when using pick_gf_struct and map_gf_struct
"""
if self.deg_shells is not None:
for degsh in self.deg_shells[ish]:
if isinstance(degsh, dict):
for key in degsh.keys():
if not key in gf_struct:
del degsh[key]
continue
if gf_struct[key] != self.gf_struct_solver[ish][key]:
v, C = degsh[key]
degsh[key][0] = \
v[gf_struct[key], :][:, gf_struct[key]]
warn(
'Removing shells from degenerate shell {}. Cannot guarantee that they continue to be equivalent.')
else: # degshell is list
degsh1 = copy.deepcopy(degsh) # in order to not remove a key while iterating
for key in degsh1:
if not key in gf_struct:
warn('Removing shells from degenerate shell {}.')
degsh.remove(key)
def pick_gf_struct_sumk(self, new_gf_struct):
""" Pick selected orbitals within blocks.
@ -588,6 +597,9 @@ class BlockStructure(object):
for k in self.sumk_to_solver[ish].keys():
if not k in su2so:
su2so[k] = (None, None)
adapt_deg_shells(gf_struct, ish)
self.gf_struct_solver[ish] = gf_struct
self.solver_to_sumk[ish] = so2su
self.sumk_to_solver[ish] = su2so