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Code Issues Releases Wiki Activity

fix misusage of GfImFreq in create_gf

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This commit is contained in:
Alexander Hampel 2022-10-05 16:28:31 -04:00
parent 2497484626
commit 97afc3061e
2 changed files with 16 additions and 9 deletions
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19
python/triqs_dft_tools/block_structure.py
View File

@ -27,7 +27,7 @@ Block structure class and helper functions
import copy
import numpy as np
from triqs.gf import GfImFreq, BlockGf
from triqs.gf import BlockGf, Gf, GfImFreq
from ast import literal_eval
import triqs.utility.mpi as mpi
from warnings import warn
@ -639,14 +639,15 @@ class BlockStructure(object):
self.solver_to_sumk_block[ish] = so2su_block
self.deg_shells[ish] = []
def create_gf(self, ish=0, gf_function=GfImFreq, space='solver', **kwargs):
def create_gf(self, ish=0, gf_function=Gf, 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.
Default constructor is Gf which needs a mesh to be provided along.
When using GfImFreq as gf_function, you have to
supply at least beta as keyword argument.
Parameters
----------
@ -656,7 +657,7 @@ class BlockStructure(object):
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
individual blocks; default: Gf
space : 'solver' or 'sumk'
which space the structure should correspond to
**kwargs :
@ -693,7 +694,7 @@ class BlockStructure(object):
return self._create_gf_or_matrix(ish, gf_function, block_function, space)
def _create_gf_or_matrix(self, ish=0, gf_function=GfImFreq, block_function=BlockGf, space='solver', **kwargs):
def _create_gf_or_matrix(self, ish=0, gf_function=Gf, block_function=BlockGf, space='solver', **kwargs):
if space == 'solver':
gf_struct = self.gf_struct_solver
elif space == 'sumk':
@ -702,6 +703,9 @@ class BlockStructure(object):
raise Exception(
"Argument space has to be either 'solver' or 'sumk'.")
if 'mesh' not in kwargs and 'beta' in kwargs:
gf_function = GfImFreq
names = list(gf_struct[ish].keys())
blocks = []
for n in names:
@ -983,6 +987,9 @@ class BlockStructure(object):
if G_out is None:
if not 'mesh' in kwargs and not 'beta' in kwargs:
kwargs['mesh'] = G.mesh
elif not 'mesh' in kwargs and 'beta' in kwargs:
kwargs['gf_function'] = GfImFreq
G_out = self.create_gf(ish=ish_to, space=space_to, **kwargs)
else:
self.check_gf(G_out, ish=ish_to, space=space_to)

6
test/python/analyse_block_structure_from_gf.py
View File

@ -18,9 +18,9 @@ full_test = False
# for the SrIrO3_rot.h5 file #
#######################################################################
beta = 40
SK = SumkDFT(hdf_file = 'SrIrO3_rot.h5')
Sigma = SK.block_structure.create_gf(beta=beta)
mesh = MeshImFreq(40, 'Fermion', 1025)
SK = SumkDFT(hdf_file = 'SrIrO3_rot.h5', mesh=mesh)
Sigma = SK.block_structure.create_gf(mesh=mesh)
SK.put_Sigma([Sigma])
G = SK.extract_G_loc()