mirror of
https://github.com/triqs/dft_tools
synced 2024-06-23 21:52:23 +02:00
55 lines
1.9 KiB
Python
55 lines
1.9 KiB
Python
################################################################################
|
|
#
|
|
# TRIQS: a Toolbox for Research in Interacting Quantum Systems
|
|
#
|
|
# Copyright (C) 2011 by M. Aichhorn, L. Pourovskii, V. Vildosola
|
|
#
|
|
# 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/>.
|
|
#
|
|
################################################################################
|
|
|
|
from pytriqs.archive import *
|
|
from pytriqs.applications.dft.sumk_lda import *
|
|
from pytriqs.applications.dft.converters.wien2k_converter import *
|
|
from pytriqs.applications.dft.solver_multiband import *
|
|
from pytriqs.applications.dft.U_matrix import *
|
|
from pytriqs.applications.impurity_solvers.cthyb import *
|
|
|
|
# Basic input parameters
|
|
U = 4.0
|
|
J = 0.6
|
|
beta = 40
|
|
|
|
# Init the SumK class
|
|
SK=SumkLDA(hdf_file='SrVO3.h5',use_lda_blocks=True)
|
|
|
|
num_orbitals = SK.corr_shells[0][3]
|
|
l = SK.corr_shells[0][2]
|
|
spin_names = ["up","down"]
|
|
orb_names = ["%s"%i for i in range(num_orbitals)]
|
|
orb_hybridized = False
|
|
|
|
# Construct U matrix for density-density calculations
|
|
Umat, Upmat = U_matrix_kanamori(n_orb=num_orbitals, U_int=U, J_hund=J)
|
|
|
|
L = LocalProblem(spin_names, orb_names, orb_hybridized, h_loc_type="density", U=Umat, Uprime=Upmat, H_dump="srvo3_Gloc_H.txt" )
|
|
S = Solver(beta=beta, gf_struct=L.gf_struct)
|
|
|
|
SK.put_Sigma([S.Sigma_iw])
|
|
Gloc=SK.extract_G_loc()
|
|
|
|
ar = HDFArchive('srvo3_Gloc.output.h5','w')
|
|
ar['Gloc'] = Gloc[0]
|
|
del ar
|