dft_tools/test/srvo3_Gloc.py

################################################################################
#
# 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