mirror of
https://github.com/triqs/dft_tools
synced 2024-06-25 22:52:20 +02:00
block_structure: introduce space parameter
in methods convert_gf, create_gf, check_gf
This commit is contained in:
Gernot J. Kraberger
parent
ef979199af
commit
d8a2693123
|
|
@ -349,8 +349,11 @@ class BlockStructure(object):
|
|||
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.
|
||||
def create_gf(self, ish=0, gf_function=GfImFreq, space='solver', **kwargs):
|
||||
""" Create a zero BlockGf having the correct structure.
|
||||
|
||||
For ``space='solver'``, the structure is according to
|
||||
``gf_struct_solver``, else according to ``gf_struct_sumk``.
|
||||
|
||||
When using GfImFreq as gf_function, typically you have to
|
||||
supply beta as keyword argument.
|
||||
|
|
@ -359,27 +362,40 @@ class BlockStructure(object):
|
|||
----------
|
||||
ish : int
|
||||
shell index
|
||||
If ``space='solver', the index of the of the inequivalent correlated shell,
|
||||
if ``space='sumk'`, the index of the correlated shell
|
||||
gf_function : constructor
|
||||
function used to construct the Gf objects constituting the
|
||||
individual blocks; default: GfImFreq
|
||||
space : 'solver' or 'sumk'
|
||||
which space the structure should correspond to
|
||||
**kwargs :
|
||||
options passed on to the Gf constructor for the individual
|
||||
blocks
|
||||
"""
|
||||
|
||||
names = self.gf_struct_solver[ish].keys()
|
||||
blocks=[]
|
||||
if space == 'solver':
|
||||
gf_struct = self.gf_struct_solver
|
||||
elif space == 'sumk':
|
||||
gf_struct = self.gf_struct_sumk_dict
|
||||
else:
|
||||
raise Exception(
|
||||
"Argument space has to be either 'solver' or 'sumk'.")
|
||||
|
||||
names = gf_struct[ish].keys()
|
||||
blocks = []
|
||||
for n in names:
|
||||
G = gf_function(indices=self.gf_struct_solver[ish][n],**kwargs)
|
||||
G = gf_function(indices=gf_struct[ish][n], **kwargs)
|
||||
blocks.append(G)
|
||||
G = BlockGf(name_list = names, block_list = blocks)
|
||||
G = BlockGf(name_list=names, block_list=blocks)
|
||||
return G
|
||||
|
||||
def check_gf(self, G, ish=None):
|
||||
def check_gf(self, G, ish=None, space='solver'):
|
||||
""" check whether the Green's function G has the right structure
|
||||
|
||||
This throws an error if the structure of G is not the same
|
||||
as ``gf_struct_solver``.
|
||||
as ``gf_struct_solver`` (for ``space=solver``) or
|
||||
``gf_struct_sumk`` (for ``space=sumk``)..
|
||||
|
||||
Parameters
|
||||
----------
|
||||
|
|
@ -392,34 +408,44 @@ class BlockStructure(object):
|
|||
shell index
|
||||
default: 0 if G is just one Green's function is given,
|
||||
check all if list of Green's functions is given
|
||||
space : 'solver' or 'sumk'
|
||||
which space the structure should correspond to
|
||||
"""
|
||||
|
||||
if space == 'solver':
|
||||
gf_struct = self.gf_struct_solver
|
||||
elif space == 'sumk':
|
||||
gf_struct = self.gf_struct_sumk_dict
|
||||
else:
|
||||
raise Exception(
|
||||
"Argument space has to be either 'solver' or 'sumk'.")
|
||||
|
||||
if isinstance(G, list):
|
||||
assert len(G) == len(self.gf_struct_solver),\
|
||||
assert len(G) == len(gf_struct),\
|
||||
"list of G does not have the correct length"
|
||||
if ish is None:
|
||||
ishs = range(len(self.gf_struct_solver))
|
||||
ishs = range(len(gf_struct))
|
||||
else:
|
||||
ishs = [ish]
|
||||
for ish in ishs:
|
||||
self.check_gf(G[ish], ish=ish)
|
||||
self.check_gf(G[ish], ish=ish, space=space)
|
||||
return
|
||||
|
||||
if ish is None:
|
||||
ish = 0
|
||||
|
||||
for block in self.gf_struct_solver[ish]:
|
||||
for block in gf_struct[ish]:
|
||||
assert block in G.indices,\
|
||||
"block " + block + " not in G (shell {})".format(ish)
|
||||
for block, gf in G:
|
||||
assert block in self.gf_struct_solver[ish],\
|
||||
assert block in gf_struct[ish],\
|
||||
"block " + block + " not in struct (shell {})".format(ish)
|
||||
assert list(gf.indices) == 2 * [map(str, self.gf_struct_solver[ish][block])],\
|
||||
assert list(gf.indices) == 2 * [map(str, gf_struct[ish][block])],\
|
||||
"block " + block + " has wrong indices (shell {})".format(ish)
|
||||
|
||||
def convert_gf(self, G, G_struct, ish=0, show_warnings=True,
|
||||
G_out=None, **kwargs):
|
||||
""" Convert BlockGf from its structure to this (solver) structure.
|
||||
def convert_gf(self, G, G_struct, ish_from=0, ish_to=None, show_warnings=True,
|
||||
G_out=None, space_from='solver', space_to='solver', ish=None, **kwargs):
|
||||
""" Convert BlockGf from its structure to this structure.
|
||||
|
||||
.. warning::
|
||||
|
||||
|
|
@ -432,10 +458,13 @@ class BlockStructure(object):
|
|||
G : BlockGf
|
||||
the Gf that should be converted
|
||||
G_struct : BlockStructure or str
|
||||
the structure of that G or 'sumk' (then, the structure of
|
||||
the sumk Green's function of this BlockStructure is used)
|
||||
ish : int
|
||||
shell index
|
||||
the structure of that G or None (then, this structure
|
||||
is used)
|
||||
ish_from : int
|
||||
shell index of the input structure
|
||||
ish_to : int
|
||||
shell index of the output structure; if None (the default),
|
||||
it is the same as ish_from
|
||||
show_warnings : bool or float
|
||||
whether to show warnings when elements of the Green's
|
||||
function get thrown away
|
||||
|
|
@ -445,41 +474,67 @@ class BlockStructure(object):
|
|||
G_out : BlockGf
|
||||
the output Green's function (if not given, a new one is
|
||||
created)
|
||||
space_from : 'solver' or 'sumk'
|
||||
whether the Green's function ``G`` corresponds to the
|
||||
solver or sumk structure of ``G_struct``
|
||||
space_to : 'solver' or 'sumk'
|
||||
whether the output Green's function should be according to
|
||||
the solver of sumk structure of this structure
|
||||
**kwargs :
|
||||
options passed to the constructor for the new Gf
|
||||
"""
|
||||
|
||||
if ish is not None:
|
||||
warn(
|
||||
'The parameter ish in convert_gf is deprecated. Use ish_from and ish_to instead.')
|
||||
ish_from = ish
|
||||
ish_to = ish
|
||||
|
||||
if ish_to is None:
|
||||
ish_to = ish_from
|
||||
|
||||
warning_threshold = 1.e-10
|
||||
if isinstance(show_warnings, float):
|
||||
warning_threshold = show_warnings
|
||||
show_warnings = True
|
||||
|
||||
# we offer the possibility to convert to convert from sumk_dft
|
||||
from_sumk = False
|
||||
if isinstance(G_struct, str) and G_struct == 'sumk':
|
||||
gf_struct_in = self.gf_struct_sumk_dict[ish]
|
||||
from_sumk = True
|
||||
if G_struct is None:
|
||||
G_struct = self
|
||||
|
||||
if space_from == 'solver':
|
||||
gf_struct_in = G_struct.gf_struct_solver[ish_from]
|
||||
elif space_from == 'sumk':
|
||||
gf_struct_in = G_struct.gf_struct_sumk_dict[ish_from]
|
||||
else:
|
||||
gf_struct_in = G_struct.gf_struct_solver[ish]
|
||||
raise Exception(
|
||||
"Argument space_from has to be either 'solver' or 'sumk'.")
|
||||
|
||||
# create a Green's function to hold the result
|
||||
if G_out is None:
|
||||
G_out = self.create_gf(ish=ish, **kwargs)
|
||||
G_out = self.create_gf(ish=ish_to, space=space_to, **kwargs)
|
||||
else:
|
||||
self.check_gf(G_out, ish=ish)
|
||||
self.check_gf(G_out, ish=ish_to, space=space_to)
|
||||
|
||||
for block in gf_struct_in.keys():
|
||||
for i1 in gf_struct_in[block]:
|
||||
for i2 in gf_struct_in[block]:
|
||||
if from_sumk:
|
||||
if space_from == 'sumk':
|
||||
i1_sumk = (block, i1)
|
||||
i2_sumk = (block, i2)
|
||||
else:
|
||||
i1_sumk = G_struct.solver_to_sumk[ish][(block, i1)]
|
||||
i2_sumk = G_struct.solver_to_sumk[ish][(block, i2)]
|
||||
elif space_from == 'solver':
|
||||
i1_sumk = G_struct.solver_to_sumk[ish_from][(block, i1)]
|
||||
i2_sumk = G_struct.solver_to_sumk[ish_from][(block, i2)]
|
||||
|
||||
if space_to == 'sumk':
|
||||
i1_sol = i1_sumk
|
||||
i2_sol = i2_sumk
|
||||
elif space_to == 'solver':
|
||||
i1_sol = self.sumk_to_solver[ish_to][i1_sumk]
|
||||
i2_sol = self.sumk_to_solver[ish_to][i2_sumk]
|
||||
else:
|
||||
raise Exception(
|
||||
"Argument space_to has to be either 'solver' or 'sumk'.")
|
||||
|
||||
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():
|
||||
|
|
|
|||
|
|
@ -743,8 +743,7 @@ class SumkDFT(object):
|
|||
G_out
|
||||
"""
|
||||
if G_out is None:
|
||||
G_out = [BlockGf(mesh=G_loc[0].mesh,
|
||||
gf_struct=[(k, v) for k, v in self.gf_struct_solver[ish].iteritems()])
|
||||
G_out = [self.block_structure.create_gf(ish=ish, mesh=G_loc[self.inequiv_to_corr[ish]].mesh)
|
||||
for ish in range(self.n_inequiv_shells)]
|
||||
else:
|
||||
for ish in range(self.n_inequiv_shells):
|
||||
|
|
@ -754,8 +753,10 @@ class SumkDFT(object):
|
|||
for ish in range(self.n_inequiv_shells):
|
||||
self.block_structure.convert_gf(
|
||||
G=G_loc[self.inequiv_to_corr[ish]],
|
||||
G_struct='sumk',
|
||||
ish=ish,
|
||||
G_struct=None,
|
||||
ish_from=self.inequiv_to_corr[ish],
|
||||
ish_to=ish,
|
||||
space_from='sumk',
|
||||
G_out=G_out[ish])
|
||||
|
||||
# return only the inequivalent shells:
|
||||
|
|
|
|||
|
|
@ -61,7 +61,7 @@ G_sumk = BlockGf(mesh=G1.mesh, gf_struct=original_bs.gf_struct_sumk[0])
|
|||
for i in range(3):
|
||||
G_sumk['up'][i, i] << SemiCircular(1 if i < 2 else 2)
|
||||
G_sumk['down'][i, i] << SemiCircular(4 if i < 2 else 3)
|
||||
G3 = original_bs.convert_gf(G_sumk, 'sumk', beta=40, n_points=3)
|
||||
G3 = original_bs.convert_gf(G_sumk, None, space_from='sumk', beta=40, n_points=3)
|
||||
assert_block_gfs_are_close(G1, G3)
|
||||
|
||||
assert original_bs.gf_struct_sumk_list ==\
|
||||
|
|
|
|||
Loading…
Reference in New Issue
Block a user