mirror of https://github.com/triqs/dft_tools
add deg_shells to block_structure
This commit is contained in:
Gernot J. Kraberger
parent
7599336e55
commit
ad2ee87bc7
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@ -7,7 +7,7 @@ from warnings import warn
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class BlockStructure(object):
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""" Contains information about the Green function structure.
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This class contains information about the structure of the solver
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This class contains information about the structure of the solver
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and sumk Green functions and the mapping between them.
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Parameters
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@ -33,19 +33,21 @@ class BlockStructure(object):
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solver_to_sumk_block : list of dict
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solver_to_sumk_block[ish][from_block] = to_block
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maps from the solver block to the sumk block
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maps from the solver block to the sumk block
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for *inequivalent* correlated shell ish
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"""
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def __init__(self,gf_struct_sumk=None,
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gf_struct_solver=None,
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solver_to_sumk=None,
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sumk_to_solver=None,
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solver_to_sumk_block=None):
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solver_to_sumk_block=None,
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deg_shells=None):
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self.gf_struct_sumk = gf_struct_sumk
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self.gf_struct_solver = gf_struct_solver
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self.solver_to_sumk = solver_to_sumk
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self.sumk_to_solver = sumk_to_solver
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self.solver_to_sumk_block = solver_to_sumk_block
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self.deg_shells = deg_shells
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@classmethod
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def full_structure(cls,gf_struct,corr_to_inequiv):
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@ -99,20 +101,21 @@ class BlockStructure(object):
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gf_struct_sumk = gs_sumk_all,
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solver_to_sumk = copy.deepcopy(solver_to_sumk),
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sumk_to_solver = solver_to_sumk,
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solver_to_sumk_block = s2sblock)
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solver_to_sumk_block = s2sblock,
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deg_shells = [[] for ish in range(len(gf_struct))])
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def pick_gf_struct_solver(self,new_gf_struct):
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""" Pick selected orbitals within blocks.
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""" Pick selected orbitals within blocks.
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This throws away parts of the Green's function that (for some
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reason - be sure that you know what you're doing) shouldn't be
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reason - be sure that you know what you're doing) shouldn't be
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included in the calculation.
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To drop an entire block, just don't include it.
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To drop a certain index within a block, just don't include it.
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If it was before:
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If it was before:
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[{'up':[0,1],'down':[0,1],'left':[0,1]}]
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to choose the 0th index of the up block and the 1st index of
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@ -130,11 +133,11 @@ class BlockStructure(object):
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Parameters
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----------
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new_gf_struct : list of dict
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formatted the same as gf_struct_solver:
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formatted the same as gf_struct_solver:
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new_gf_struct[ish][block]=list of indices in that block.
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"""
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for ish in range(len(self.gf_struct_solver)):
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gf_struct = new_gf_struct[ish]
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@ -154,24 +157,24 @@ class BlockStructure(object):
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new_ind = gf_struct[blk].index(ind)
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self.sumk_to_solver[ish][k]=(blk,new_ind)
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else:
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self.sumk_to_solver[ish][k]=(None,None)
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self.sumk_to_solver[ish][k]=(None,None)
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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 pick_gf_struct_sumk(self,new_gf_struct):
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""" Pick selected orbitals within blocks.
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""" Pick selected orbitals within blocks.
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This throws away parts of the Green's function that (for some
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reason - be sure that you know what you're doing) shouldn't be
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reason - be sure that you know what you're doing) shouldn't be
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included in the calculation.
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To drop an entire block, just don't include it.
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To drop a certain index within a block, just don't include it.
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If it was before:
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If it was before:
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[{'up':[0,1],'down':[0,1],'left':[0,1]}]
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to choose the 0th index of the up block and the 1st index of
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@ -188,11 +191,11 @@ class BlockStructure(object):
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Parameters
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----------
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new_gf_struct : list of dict
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formatted the same as gf_struct_solver:
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formatted the same as gf_struct_solver:
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new_gf_struct[ish][block]=list of indices in that block.
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However, the indices are not according to the solver Gf
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However, the indices are not according to the solver Gf
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but the sumk Gf.
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"""
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@ -218,7 +221,7 @@ class BlockStructure(object):
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Parameters
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----------
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mapping : list of dict
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the dict consists of elements
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the dict consists of elements
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(from_block,from_index) : (to_block,to_index)
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that maps from one structure to the other
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"""
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@ -254,7 +257,7 @@ class BlockStructure(object):
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def create_gf(self,ish=0,gf_function=GfImFreq,**kwargs):
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""" Create a zero BlockGf having the gf_struct_solver structure.
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When using GfImFreq as gf_function, typically you have to
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When using GfImFreq as gf_function, typically you have to
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supply beta as keyword argument.
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Parameters
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@ -284,7 +287,7 @@ class BlockStructure(object):
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.. warning::
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Elements that are zero in the new structure due to
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the new block structure will be just ignored, thus
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the new block structure will be just ignored, thus
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approximated to zero.
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Parameters
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@ -292,11 +295,11 @@ class BlockStructure(object):
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G : BlockGf
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the Gf that should be converted
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G_struct : GfStructure
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the structure ofthat G
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the structure of that G
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ish : int
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shell index
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show_warnings : bool
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whether to show warnings when elements of the Green's
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whether to show warnings when elements of the Green's
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function get thrown away
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**kwargs :
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options passed to the constructor for the new Gf
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@ -325,8 +328,8 @@ class BlockStructure(object):
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return G_new
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def approximate_as_diagonal(self):
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""" Create a structure for a GF with zero off-diagonal elements.
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""" Create a structure for a GF with zero off-diagonal elements.
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.. warning::
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In general, this will throw away non-zero elements of the
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@ -361,7 +364,7 @@ class BlockStructure(object):
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if not compare(x,y):
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return False
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return True
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elif isinstance(one,int):
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elif isinstance(one,int):
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return one==two
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elif isinstance(one,str):
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return one==two
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@ -375,7 +378,7 @@ class BlockStructure(object):
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warn('Cannot compare {}'.format(type(one)))
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return False
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for prop in [ "gf_struct_sumk", "gf_struct_solver",
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for prop in [ "gf_struct_sumk", "gf_struct_solver",
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"solver_to_sumk", "sumk_to_solver", "solver_to_sumk_block"]:
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if not compare(getattr(self,prop),getattr(other,prop)):
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return False
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@ -388,8 +391,8 @@ class BlockStructure(object):
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""" Reduce to dict for HDF5 export."""
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ret = {}
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for element in [ "gf_struct_sumk", "gf_struct_solver",
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"solver_to_sumk_block"]:
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for element in [ "gf_struct_sumk", "gf_struct_solver",
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"solver_to_sumk_block","deg_shells"]:
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ret[element] = getattr(self,element)
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def construct_mapping(mapping):
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@ -436,6 +439,8 @@ class BlockStructure(object):
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keys = sorted(element[ish].keys(),key=keyfun)
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for k in keys:
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s+=' '+str(k)+str(element[ish][k])+'\n'
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s+= "deg_shells "+str( self.deg_shells)+'\n'
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return s
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from pytriqs.archive.hdf_archive_schemes import register_class
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@ -1610,3 +1610,9 @@ class SumkDFT(object):
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def __set_solver_to_sumk_block(self,value):
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self.block_structure.solver_to_sumk_block = value
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solver_to_sumk_block = property(__get_solver_to_sumk_block,__set_solver_to_sumk_block)
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def __get_deg_shells(self):
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return self.block_structure.deg_shells
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def __set_deg_shells(self,value):
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self.block_structure.deg_shells = value
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deg_shells = property(__get_deg_shells,__set_deg_shells)
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