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Add adapt_deg_shells method and call it in map_gf_struct
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@ -437,30 +437,39 @@ class BlockStructure(object):
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else:
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self.sumk_to_solver[ish][k] = (None, None)
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# adapt deg_shells
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if self.deg_shells is not None:
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for degsh in self.deg_shells[ish]:
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if isinstance(degsh, dict):
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for key in degsh.keys():
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if not key in gf_struct:
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del degsh[key]
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continue
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if gf_struct[key] != self.gf_struct_solver[ish][key]:
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v, C = degsh[key]
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degsh[key][0] = \
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v[gf_struct[key], :][:, gf_struct[key]]
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warn(
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'Removing shells from degenerate shell {}. Cannot guarantee that they continue to be equivalent.')
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else: # degshell is list
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degsh1 = copy.deepcopy(degsh) # in order to not remove a key while iterating
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for key in degsh1:
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if not key in gf_struct:
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warn('Removing shells from degenerate shell {}.')
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degsh.remove(key)
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self.adapt_deg_shells(gf_struct, ish)
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# reindexing gf_struct so that it starts with 0
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for k in gf_struct:
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gf_struct[k] = range(len(gf_struct[k]))
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self.gf_struct_solver[ish] = gf_struct
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def adapt_deg_shells(gf_struct, ish=0):
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""" Adapts the deg_shells to a new gf_struct
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Internally called when using pick_gf_struct and map_gf_struct
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"""
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if self.deg_shells is not None:
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for degsh in self.deg_shells[ish]:
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if isinstance(degsh, dict):
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for key in degsh.keys():
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if not key in gf_struct:
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del degsh[key]
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continue
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if gf_struct[key] != self.gf_struct_solver[ish][key]:
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v, C = degsh[key]
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degsh[key][0] = \
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v[gf_struct[key], :][:, gf_struct[key]]
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warn(
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'Removing shells from degenerate shell {}. Cannot guarantee that they continue to be equivalent.')
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else: # degshell is list
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degsh1 = copy.deepcopy(degsh) # in order to not remove a key while iterating
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for key in degsh1:
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if not key in gf_struct:
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warn('Removing shells from degenerate shell {}.')
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degsh.remove(key)
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def pick_gf_struct_sumk(self, new_gf_struct):
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""" Pick selected orbitals within blocks.
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@ -588,6 +597,9 @@ class BlockStructure(object):
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for k in self.sumk_to_solver[ish].keys():
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if not k in su2so:
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su2so[k] = (None, None)
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adapt_deg_shells(gf_struct, ish)
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self.gf_struct_solver[ish] = gf_struct
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self.solver_to_sumk[ish] = so2su
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self.sumk_to_solver[ish] = su2so
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