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dft_tools/python/block_structure.py
2018-02-28 14:24:30 +01:00

472 lines
18 KiB
Python

import copy
import numpy as np
from pytriqs.gf import GfImFreq, BlockGf
from ast import literal_eval
import pytriqs.utility.mpi as mpi
from warnings import warn
class BlockStructure(object):
""" Contains information about the Green function structure.
This class contains information about the structure of the solver
and sumk Green functions and the mapping between them.
Parameters
----------
gf_struct_sumk : list of list of tuple
gf_struct_sumk[ish][idx] = (block_name,list of indices in block)
for correlated shell ish; idx is just a counter in the list
gf_struct_solver : list of dict
gf_struct_solver[ish][block] = list of indices in that block
for *inequivalent* correlated shell ish
solver_to_sumk : list of dict
solver_to_sumk[ish][(from_block,from_idx)] = (to_block,to_idx)
maps from the solver block and index to the sumk block and index
for *inequivalent* correlated shell ish
sumk_to_solver : list of dict
sumk_to_solver[ish][(from_block,from_idx)] = (to_block,to_idx)
maps from the sumk block and index to the solver block and index
for *inequivalent* correlated shell ish
solver_to_sumk_block : list of dict
solver_to_sumk_block[ish][from_block] = to_block
maps from the solver block to the sumk block
for *inequivalent* correlated shell ish
"""
def __init__(self,gf_struct_sumk=None,
gf_struct_solver=None,
solver_to_sumk=None,
sumk_to_solver=None,
solver_to_sumk_block=None,
deg_shells=None):
self.gf_struct_sumk = gf_struct_sumk
self.gf_struct_solver = gf_struct_solver
self.solver_to_sumk = solver_to_sumk
self.sumk_to_solver = sumk_to_solver
self.solver_to_sumk_block = solver_to_sumk_block
self.deg_shells = deg_shells
@classmethod
def full_structure(cls,gf_struct,corr_to_inequiv):
""" Construct structure that maps to itself.
This has the same structure for sumk and solver, and the
mapping solver_to_sumk and sumk_to_solver is one-to-one.
Parameters
----------
gf_struct : list of dict
gf_struct[ish][block] = list of indices in that block
for (inequivalent) correlated shell ish
corr_to_inequiv : list
gives the mapping from correlated shell csh to inequivalent
correlated shell icsh, so that corr_to_inequiv[csh]=icsh
e.g. SumkDFT.corr_to_inequiv
if None, each inequivalent correlated shell is supposed to
be correspond to just one correlated shell with the same
index; there is not default, None has to be set explicitly!
"""
solver_to_sumk = []
s2sblock = []
gs_sumk = []
for ish in range(len(gf_struct)):
so2su = {}
so2sublock = {}
gss = []
for block in gf_struct[ish]:
so2sublock[block]=block
for ind in gf_struct[ish][block]:
so2su[(block,ind)]=(block,ind)
gss.append((block,gf_struct[ish][block]))
solver_to_sumk.append(so2su)
s2sblock.append(so2sublock)
gs_sumk.append(gss)
# gf_struct_sumk is not given for each inequivalent correlated
# shell, but for every correlated shell!
if corr_to_inequiv is not None:
gs_sumk_all = [None]*len(corr_to_inequiv)
for i in range(len(corr_to_inequiv)):
gs_sumk_all[i] = gs_sumk[corr_to_inequiv[i]]
else:
gs_sumk_all = gs_sumk
return cls(gf_struct_solver=copy.deepcopy(gf_struct),
gf_struct_sumk = gs_sumk_all,
solver_to_sumk = copy.deepcopy(solver_to_sumk),
sumk_to_solver = solver_to_sumk,
solver_to_sumk_block = s2sblock,
deg_shells = [[] for ish in range(len(gf_struct))])
def pick_gf_struct_solver(self,new_gf_struct):
""" Pick selected orbitals within blocks.
This throws away parts of the Green's function that (for some
reason - be sure that you know what you're doing) shouldn't be
included in the calculation.
To drop an entire block, just don't include it.
To drop a certain index within a block, just don't include it.
If it was before:
[{'up':[0,1],'down':[0,1],'left':[0,1]}]
to choose the 0th index of the up block and the 1st index of
the down block and drop the left block, the new_gf_struct would
have to be
[{'up':[0],'down':[1]}]
Note that the indices will be renamed to be a 0-based
sequence of integers, i.e. the new structure will actually
be [{'up':[0],'down':[0]}].
For dropped indices, sumk_to_solver will map to (None,None).
Parameters
----------
new_gf_struct : list of dict
formatted the same as gf_struct_solver:
new_gf_struct[ish][block]=list of indices in that block.
"""
for ish in range(len(self.gf_struct_solver)):
gf_struct = new_gf_struct[ish]
# create new solver_to_sumk
so2su={}
so2su_block = {}
for blk,idxs in gf_struct.items():
for i in range(len(idxs)):
so2su[(blk,i)]=self.solver_to_sumk[ish][(blk,idxs[i])]
so2su_block[blk]=so2su[(blk,i)][0]
self.solver_to_sumk[ish] = so2su
self.solver_to_sumk_block[ish] = so2su_block
# create new sumk_to_solver
for k,v in self.sumk_to_solver[ish].items():
blk,ind=v
if blk in gf_struct and ind in gf_struct[blk]:
new_ind = gf_struct[blk].index(ind)
self.sumk_to_solver[ish][k]=(blk,new_ind)
else:
self.sumk_to_solver[ish][k]=(None,None)
# 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 pick_gf_struct_sumk(self,new_gf_struct):
""" Pick selected orbitals within blocks.
This throws away parts of the Green's function that (for some
reason - be sure that you know what you're doing) shouldn't be
included in the calculation.
To drop an entire block, just don't include it.
To drop a certain index within a block, just don't include it.
If it was before:
[{'up':[0,1],'down':[0,1],'left':[0,1]}]
to choose the 0th index of the up block and the 1st index of
the down block and drop the left block, the new_gf_struct would
have to be
[{'up':[0],'down':[1]}]
Note that the indices will be renamed to be a 0-based
sequence of integers.
For dropped indices, sumk_to_solver will map to (None,None).
Parameters
----------
new_gf_struct : list of dict
formatted the same as gf_struct_solver:
new_gf_struct[ish][block]=list of indices in that block.
However, the indices are not according to the solver Gf
but the sumk Gf.
"""
gfs = []
# construct gfs, which is the equivalent of new_gf_struct
# but according to the solver Gf, by using the sumk_to_solver
# mapping
for ish in range(len(new_gf_struct)):
gfs.append({})
for block in new_gf_struct[ish].keys():
for ind in new_gf_struct[ish][block]:
ind_sol = self.sumk_to_solver[ish][(block,ind)]
if not ind_sol[0] in gfs[ish]:
gfs[ish][ind_sol[0]]=[]
gfs[ish][ind_sol[0]].append(ind_sol[1])
self.pick_gf_struct_solver(gfs)
def map_gf_struct_solver(self,mapping):
""" Map the Green function structure from one struct to another.
Parameters
----------
mapping : list of dict
the dict consists of elements
(from_block,from_index) : (to_block,to_index)
that maps from one structure to the other
"""
for ish in range(len(mapping)):
gf_struct = {}
so2su = {}
su2so = {}
so2su_block = {}
for frm,to in mapping[ish].iteritems():
if not to[0] in gf_struct:
gf_struct[to[0]]=[]
gf_struct[to[0]].append(to[1])
so2su[to]=self.solver_to_sumk[ish][frm]
su2so[self.solver_to_sumk[ish][frm]]=to
if to[0] in so2su_block:
if so2su_block[to[0]] != \
self.solver_to_sumk_block[ish][frm[0]]:
warn("solver block '{}' maps to more than one sumk block: '{}', '{}'".format(
to[0],so2su_block[to[0]],self.solver_to_sumk_block[ish][frm[0]]))
else:
so2su_block[to[0]]=\
self.solver_to_sumk_block[ish][frm[0]]
for k in self.sumk_to_solver[ish].keys():
if not k in su2so:
su2so[k] = (None,None)
self.gf_struct_solver[ish]=gf_struct
self.solver_to_sumk[ish]=so2su
self.sumk_to_solver[ish]=su2so
self.solver_to_sumk_block[ish]=so2su_block
def create_gf(self,ish=0,gf_function=GfImFreq,**kwargs):
""" Create a zero BlockGf having the gf_struct_solver structure.
When using GfImFreq as gf_function, typically you have to
supply beta as keyword argument.
Parameters
----------
ish : int
shell index
gf_function : constructor
function used to construct the Gf objects constituting the
individual blocks; default: GfImFreq
**kwargs :
options passed on to the Gf constructor for the individual
blocks
"""
names = self.gf_struct_solver[ish].keys()
blocks=[]
for n in names:
G = gf_function(indices=self.gf_struct_solver[ish][n],**kwargs)
blocks.append(G)
G = BlockGf(name_list = names, block_list = blocks)
return G
def convert_gf(self,G,G_struct,ish=0,show_warnings=True,**kwargs):
""" Convert BlockGf from its structure to this structure.
.. warning::
Elements that are zero in the new structure due to
the new block structure will be just ignored, thus
approximated to zero.
Parameters
----------
G : BlockGf
the Gf that should be converted
G_struct : GfStructure
the structure of that G
ish : int
shell index
show_warnings : bool or float
whether to show warnings when elements of the Green's
function get thrown away
if float, set the threshold for the magnitude of an element
about to be thrown away to trigger a warning
(default: 1.e-10)
**kwargs :
options passed to the constructor for the new Gf
"""
warning_threshold = 1.e-10
if isinstance(show_warnings, float):
warning_threshold = show_warnings
show_warnings = True
G_new = self.create_gf(ish=ish,**kwargs)
for block in G_struct.gf_struct_solver[ish].keys():
for i1 in G_struct.gf_struct_solver[ish][block]:
for i2 in G_struct.gf_struct_solver[ish][block]:
i1_sumk = G_struct.solver_to_sumk[ish][(block,i1)]
i2_sumk = G_struct.solver_to_sumk[ish][(block,i2)]
i1_sol = self.sumk_to_solver[ish][i1_sumk]
i2_sol = self.sumk_to_solver[ish][i2_sumk]
if i1_sol[0] is None or i2_sol[0] is None:
if show_warnings:
if mpi.is_master_node():
warn(('Element {},{} of block {} of G is not present '+
'in the new structure').format(i1,i2,block))
continue
if i1_sol[0]!=i2_sol[0]:
if show_warnings and np.max(np.abs(G[block][i1,i2].data)) > warning_threshold:
if mpi.is_master_node():
warn(('Element {},{} of block {} of G is approximated '+
'to zero to match the new structure. Max abs value: {}').format(
i1,i2,block,np.max(np.abs(G[block][i1,i2].data))))
continue
G_new[i1_sol[0]][i1_sol[1],i2_sol[1]] = \
G[block][i1,i2]
return G_new
def approximate_as_diagonal(self):
""" Create a structure for a GF with zero off-diagonal elements.
.. warning::
In general, this will throw away non-zero elements of the
Green's function. Be sure to verify whether this approximation
is justified.
"""
self.gf_struct_solver=[]
self.solver_to_sumk=[]
self.solver_to_sumk_block=[]
for ish in range(len(self.sumk_to_solver)):
self.gf_struct_solver.append({})
self.solver_to_sumk.append({})
self.solver_to_sumk_block.append({})
for frm,to in self.sumk_to_solver[ish].iteritems():
if to[0] is not None:
self.gf_struct_solver[ish][frm[0]+'_'+str(frm[1])]=[0]
self.sumk_to_solver[ish][frm]=(frm[0]+'_'+str(frm[1]),0)
self.solver_to_sumk[ish][(frm[0]+'_'+str(frm[1]),0)]=frm
self.solver_to_sumk_block[ish][frm[0]+'_'+str(frm[1])]=frm[0]
def __eq__(self,other):
def compare(one,two):
if type(one)!=type(two):
if not (isinstance(one, (bool, np.bool_)) and isinstance(two, (bool, np.bool_))):
return False
if one is None and two is None:
return True
if isinstance(one,list) or isinstance(one,tuple):
if len(one) != len(two):
return False
for x,y in zip(one,two):
if not compare(x,y):
return False
return True
elif isinstance(one,(int,bool, str, np.bool_)):
return one==two
elif isinstance(one,np.ndarray):
return np.all(one==two)
elif isinstance(one,dict):
if set(one.keys()) != set(two.keys()):
return False
for k in set(one.keys()).intersection(two.keys()):
if not compare(one[k],two[k]):
return False
return True
warn('Cannot compare {}'.format(type(one)))
return False
for prop in [ "gf_struct_sumk", "gf_struct_solver",
"solver_to_sumk", "sumk_to_solver", "solver_to_sumk_block",
"deg_shells"]:
if not compare(getattr(self,prop),getattr(other,prop)):
return False
return True
def copy(self):
return copy.deepcopy(self)
def __reduce_to_dict__(self):
""" Reduce to dict for HDF5 export."""
ret = {}
for element in [ "gf_struct_sumk", "gf_struct_solver",
"solver_to_sumk_block","deg_shells"]:
ret[element] = getattr(self,element)
def construct_mapping(mapping):
d = []
for ish in range(len(mapping)):
d.append({})
for k,v in mapping[ish].iteritems():
d[ish][repr(k)] = repr(v)
return d
ret['solver_to_sumk']=construct_mapping(self.solver_to_sumk)
ret['sumk_to_solver']=construct_mapping(self.sumk_to_solver)
return ret
@classmethod
def __factory_from_dict__(cls,name,D) :
""" Create from dict for HDF5 import."""
def reconstruct_mapping(mapping):
d = []
for ish in range(len(mapping)):
d.append({})
for k,v in mapping[ish].iteritems():
# literal_eval is a saje alternative to eval
d[ish][literal_eval(k)] = literal_eval(v)
return d
D['solver_to_sumk']=reconstruct_mapping(D['solver_to_sumk'])
D['sumk_to_solver']=reconstruct_mapping(D['sumk_to_solver'])
return cls(**D)
def __str__(self):
s=''
s+= "gf_struct_sumk "+str( self.gf_struct_sumk)+'\n'
s+= "gf_struct_solver "+str(self.gf_struct_solver)+'\n'
s+= "solver_to_sumk_block "+str(self.solver_to_sumk_block)+'\n'
for el in ['solver_to_sumk','sumk_to_solver']:
s+=el+'\n'
element=getattr(self,el)
for ish in range(len(element)):
s+=' shell '+str(ish)+'\n'
def keyfun(el):
return '{}_{:05d}'.format(el[0],el[1])
keys = sorted(element[ish].keys(),key=keyfun)
for k in keys:
s+=' '+str(k)+str(element[ish][k])+'\n'
s += "deg_shells\n"
for ish in range(len(self.deg_shells)):
s+=' shell '+str(ish)+'\n'
for l in range(len(self.deg_shells[ish])):
s+=' equivalent group '+str(l)+'\n'
if isinstance(self.deg_shells[ish][l],dict):
for key, val in self.deg_shells[ish][l].iteritems():
s+=' '+key+('*' if val[1] else '')+':\n'
s+=' '+str(val[0]).replace('\n','\n ')+'\n'
else:
for key in self.deg_shells[ish][l]:
s+=' '+key+'\n'
return s
from pytriqs.archive.hdf_archive_schemes import register_class
register_class(BlockStructure)