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add deg_shells to block_structure

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This commit is contained in:
Gernot J. Kraberger 2018-02-22 14:51:18 +01:00
parent 7599336e55
commit ad2ee87bc7
2 changed files with 39 additions and 28 deletions
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13
python/block_structure.py
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@ -40,12 +40,14 @@ class BlockStructure(object):
gf_struct_solver=None, gf_struct_solver=None,
solver_to_sumk=None, solver_to_sumk=None,
sumk_to_solver=None, sumk_to_solver=None,
solver_to_sumk_block=None): solver_to_sumk_block=None,
deg_shells=None):
self.gf_struct_sumk = gf_struct_sumk self.gf_struct_sumk = gf_struct_sumk
self.gf_struct_solver = gf_struct_solver self.gf_struct_solver = gf_struct_solver
self.solver_to_sumk = solver_to_sumk self.solver_to_sumk = solver_to_sumk
self.sumk_to_solver = sumk_to_solver self.sumk_to_solver = sumk_to_solver
self.solver_to_sumk_block = solver_to_sumk_block self.solver_to_sumk_block = solver_to_sumk_block
self.deg_shells = deg_shells
@classmethod @classmethod
def full_structure(cls,gf_struct,corr_to_inequiv): def full_structure(cls,gf_struct,corr_to_inequiv):
@ -99,7 +101,8 @@ class BlockStructure(object):
gf_struct_sumk = gs_sumk_all, gf_struct_sumk = gs_sumk_all,
solver_to_sumk = copy.deepcopy(solver_to_sumk), solver_to_sumk = copy.deepcopy(solver_to_sumk),
sumk_to_solver = solver_to_sumk, sumk_to_solver = solver_to_sumk,
solver_to_sumk_block = s2sblock) solver_to_sumk_block = s2sblock,
deg_shells = [[] for ish in range(len(gf_struct))])
def pick_gf_struct_solver(self,new_gf_struct): def pick_gf_struct_solver(self,new_gf_struct):
""" Pick selected orbitals within blocks. """ Pick selected orbitals within blocks.
@ -292,7 +295,7 @@ class BlockStructure(object):
G : BlockGf G : BlockGf
the Gf that should be converted the Gf that should be converted
G_struct : GfStructure G_struct : GfStructure
the structure ofthat G the structure of that G
ish : int ish : int
shell index shell index
show_warnings : bool show_warnings : bool
@ -389,7 +392,7 @@ class BlockStructure(object):
ret = {} ret = {}
for element in [ "gf_struct_sumk", "gf_struct_solver", for element in [ "gf_struct_sumk", "gf_struct_solver",
"solver_to_sumk_block"]: "solver_to_sumk_block","deg_shells"]:
ret[element] = getattr(self,element) ret[element] = getattr(self,element)
def construct_mapping(mapping): def construct_mapping(mapping):
@ -436,6 +439,8 @@ class BlockStructure(object):
keys = sorted(element[ish].keys(),key=keyfun) keys = sorted(element[ish].keys(),key=keyfun)
for k in keys: for k in keys:
s+=' '+str(k)+str(element[ish][k])+'\n' s+=' '+str(k)+str(element[ish][k])+'\n'
s+= "deg_shells "+str( self.deg_shells)+'\n'
return s return s
from pytriqs.archive.hdf_archive_schemes import register_class from pytriqs.archive.hdf_archive_schemes import register_class

6
python/sumk_dft.py
View File

@ -1610,3 +1610,9 @@ class SumkDFT(object):
def __set_solver_to_sumk_block(self,value): def __set_solver_to_sumk_block(self,value):
self.block_structure.solver_to_sumk_block = value self.block_structure.solver_to_sumk_block = value
solver_to_sumk_block = property(__get_solver_to_sumk_block,__set_solver_to_sumk_block) solver_to_sumk_block = property(__get_solver_to_sumk_block,__set_solver_to_sumk_block)
def __get_deg_shells(self):
return self.block_structure.deg_shells
def __set_deg_shells(self,value):
self.block_structure.deg_shells = value
deg_shells = property(__get_deg_shells,__set_deg_shells)