def test_openmx2dcore(request):
org_dir = os.getcwd()
os.chdir(request.fspath.dirname)
openmx2dcore("SrVO3", "srvo3")
numdiff("srvo3_hr.dat", "srvo3_hr_ref.dat")
numdiff("srvo3_band.dat", "srvo3_band_ref.dat")
os.chdir(org_dir)
def test_chain_hubbardI_so(request):
org_dir = os.getcwd()
os.chdir(request.fspath.dirname)
seedname = 'test'
dcore_pre('dmft.ini')
dcore('dmft.ini')
dcore_post('dmft.ini')
data_files = glob.glob('./ref/*')
for path in data_files:
base_name = os.path.basename(path)
print("base_nam,e ", base_name)
if base_name == seedname + '.h5':
h5diff(base_name, path)
elif base_name == seedname + '.out.h5':
h5diff(base_name, path, "dmft_out/Sigma_iw")
elif not re.search('.dat$', base_name) is None:
numdiff(base_name, path)
else:
raise RuntimeError("Uknown how to check " + base_name)
os.chdir(org_dir)
#
# DCore -- Integrated DMFT software for correlated electrons
# Copyright (C) 2017 The University of Tokyo
#
# This program 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.
#
# This program 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 this program. If not, see <https://www.gnu.org/licenses/>.
#
from __future__ import print_function
from dcore.numdiff import numdiff
from respack2wan90 import respack2wan90
#
respack2wan90("sr2vo4")
numdiff("sr2vo4_hr.dat", "sr2vo4_hr_ref.dat")
numdiff("sr2vo4_ur.dat", "sr2vo4_ur_ref.dat")
numdiff("sr2vo4_jr.dat", "sr2vo4_jr_ref.dat")
numdiff("sr2vo4_geom.dat", "sr2vo4_geom_ref.dat")
#
# DCore -- Integrated DMFT software for correlated electrons
# Copyright (C) 2017 The University of Tokyo
#
# This program 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.
#
# This program 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 this program. If not, see <https://www.gnu.org/licenses/>.
#
from __future__ import print_function
from dcore.numdiff import numdiff
from dcore.dcore_check import dcore_check
dcore_check("dmft.ini", "test.pdf")
numdiff("test_sigma.dat", "test_sigma_ref.dat")
#
# DCore -- Integrated DMFT software for correlated electrons
# Copyright (C) 2017 The University of Tokyo
#
# This program 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.
#
# This program 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 this program. If not, see <https://www.gnu.org/licenses/>.
#
from __future__ import print_function
from dcore.numdiff import numdiff
from openmx2dcore import openmx2dcore
#
openmx2dcore("SrVO3", "srvo3")
numdiff("srvo3_hr.dat", "srvo3_hr_ref.dat")
numdiff("srvo3_band.dat", "srvo3_band_ref.dat")
#
# DCore -- Integrated DMFT software for correlated electrons
# Copyright (C) 2017 The University of Tokyo
#
# This program 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.
#
# This program 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 this program. If not, see <https://www.gnu.org/licenses/>.
#
from __future__ import print_function
from dcore.numdiff import numdiff
from dcore.dcore_post import dcore_post
dcore_post('dmft.ini')
numdiff("test_akw.dat", "test_akw_ref.dat")
numdiff("test_dos.dat", "test_dos_ref.dat")
numdiff("test_momdist.dat", "test_momdist_ref.dat")
numdiff("test_akw0.dat", "test_akw0_ref.dat")
numdiff("test_dos0.dat", "test_dos0_ref.dat")