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sumk_dft: split transform_to_solver_blocks from extract_G_loc

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this is done in a backward-compatible manner
This commit is contained in:
Gernot J. Kraberger 2018-08-30 20:49:12 +02:00
parent d0f0c20865
commit ef979199af
2 changed files with 83 additions and 21 deletions
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28
python/block_structure.py
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@ -1,3 +1,28 @@
##########################################################################
#
# TRIQS: a Toolbox for Research in Interacting Quantum Systems
#
# Copyright (C) 2018 by G. J. Kraberger
# Copyright (C) 2018 by Simons Foundation
# Authors: G. J. Kraberger, O. Parcollet
#
# TRIQS is free software: you can redistribute it and/or modify it under the
# terms of the GNU General Public License as published by the Free Software
# Foundation, either version 3 of the License, or (at your option) any later
# version.
#
# TRIQS is distributed in the hope that it will be useful, but WITHOUT ANY
# WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS
# FOR A PARTICULAR PURPOSE. See the GNU General Public License for more
# details.
#
# You should have received a copy of the GNU General Public License along with
# TRIQS. If not, see <http://www.gnu.org/licenses/>.
#
##########################################################################
import copy
import numpy as np
from pytriqs.gf import GfImFreq, BlockGf
@ -417,6 +442,9 @@ class BlockStructure(object):
if float, set the threshold for the magnitude of an element
about to be thrown away to trigger a warning
(default: 1.e-10)
G_out : BlockGf
the output Green's function (if not given, a new one is
created)
**kwargs :
options passed to the constructor for the new Gf
"""

76
python/sumk_dft.py
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@ -3,6 +3,7 @@
#
# TRIQS: a Toolbox for Research in Interacting Quantum Systems
#
# Copyright (C) 2018 by G. J. Kraberger
# Copyright (C) 2011 by M. Aichhorn, L. Pourovskii, V. Vildosola
#
# TRIQS is free software: you can redistribute it and/or modify it under the
@ -631,29 +632,34 @@ class SumkDFT(object):
for bname, gf in SK_Sigma_imp[icrsh]:
gf << self.rotloc(icrsh, gf, direction='toGlobal')
def extract_G_loc(self, mu=None, iw_or_w='iw', with_Sigma=True, with_dc=True, broadening=None):
def extract_G_loc(self, mu=None, iw_or_w='iw', with_Sigma=True, with_dc=True, broadening=None,
transform_to_solver_blocks=True):
r"""
Extracts the local downfolded Green function by the Brillouin-zone integration of the lattice Green's function.
Parameters
----------
mu : real, optional
Input chemical potential. If not provided the value of self.chemical_potential is used as mu.
Input chemical potential. If not provided the value of self.chemical_potential is used as mu.
with_Sigma : boolean, optional
If True then the local GF is calculated with the self-energy self.Sigma_imp.
If True then the local GF is calculated with the self-energy self.Sigma_imp.
with_dc : boolean, optional
If True then the double-counting correction is subtracted from the self-energy in calculating the GF.
If True then the double-counting correction is subtracted from the self-energy in calculating the GF.
broadening : float, optional
Imaginary shift for the axis along which the real-axis GF is calculated.
If not provided, broadening will be set to double of the distance between mesh points in 'mesh'.
Only relevant for real-frequency GF.
Imaginary shift for the axis along which the real-axis GF is calculated.
If not provided, broadening will be set to double of the distance between mesh points in 'mesh'.
Only relevant for real-frequency GF.
transform_to_solver_blocks : bool, optional
If True (default), the returned G_loc will be transformed to the block structure ``gf_struct_solver``,
else it will be in ``gf_struct_sumk``.
Returns
-------
G_loc_inequiv : list of BlockGf (Green's function) objects
List of the local Green's functions for all inequivalent correlated shells,
rotated into the corresponding local frames.
G_loc : list of BlockGf (Green's function) objects
List of the local Green's functions for all (inequivalent) correlated shells,
rotated into the corresponding local frames.
If ``transform_to_solver_blocks`` is True, it will be one per correlated shell, else one per
inequivalent correlated shell.
"""
if mu is None:
@ -712,20 +718,48 @@ class SumkDFT(object):
G_loc[icrsh][bname] << self.rotloc(
icrsh, gf, direction='toLocal')
if transform_to_solver_blocks:
return self.transform_to_solver_blocks(G_loc)
return G_loc
def transform_to_solver_blocks(self, G_loc, G_out=None):
""" transform G_loc from sumk to solver space
Parameters
----------
G_loc : list of BlockGf
a list of one BlockGf per correlated shell with a structure
according to ``gf_struct_sumk``, e.g. as returned by
:py:meth:`.extract_G_loc` with ``transform_to_solver_blocks=False``.
G_out : list of BlockGf
a list of one BlockGf per *inequivalent* correlated shell
with a structure according to ``gf_struct_solver``.
The output Green's function (if not given, a new one is
created)
Returns
-------
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()])
for ish in range(self.n_inequiv_shells)]
else:
for ish in range(self.n_inequiv_shells):
self.block_structure.check_gf(G_out, ish=ish)
# transform to CTQMC blocks:
for ish in range(self.n_inequiv_shells):
for block, inner in self.gf_struct_solver[ish].iteritems():
for ind1 in inner:
for ind2 in inner:
block_sumk, ind1_sumk = self.solver_to_sumk[
ish][(block, ind1)]
block_sumk, ind2_sumk = self.solver_to_sumk[
ish][(block, ind2)]
G_loc_inequiv[ish][block][ind1, ind2] << G_loc[
self.inequiv_to_corr[ish]][block_sumk][ind1_sumk, ind2_sumk]
self.block_structure.convert_gf(
G=G_loc[self.inequiv_to_corr[ish]],
G_struct='sumk',
ish=ish,
G_out=G_out[ish])
# return only the inequivalent shells:
return G_loc_inequiv
return G_out
def analyse_block_structure(self, threshold=0.00001, include_shells=None, dm=None, hloc=None):
r"""