mirror of
https://github.com/triqs/dft_tools
synced 2024-12-23 04:43:42 +01:00
472 lines
18 KiB
Python
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 list(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 list(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]=list(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 list(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].items():
|
|
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 list(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 = list(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 list(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].items():
|
|
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(list(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].items():
|
|
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].items():
|
|
# 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(list(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].items():
|
|
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)
|