mirror of
https://github.com/triqs/dft_tools
synced 2024-06-25 22:52:20 +02:00
89 lines
3.3 KiB
Python
89 lines
3.3 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/>.
|
|
#
|
|
################################################################################
|
|
|
|
"""
|
|
LaVO3 tests: four correlated sites, one impurity
|
|
"""
|
|
|
|
import sys
|
|
from triqs_dft_tools.converters import Wannier90Converter
|
|
from triqs.utility import h5diff
|
|
from triqs.utility import mpi
|
|
from h5 import HDFArchive
|
|
|
|
def custom_h5diff(filename1, filename2):
|
|
"""
|
|
Compares the dft_input section of two h5 archives, omitting the rot_mat.
|
|
This is useful if there are degenerate eigenvalues where the rot_mat ends
|
|
up depending on the diagonalization algorithm.
|
|
"""
|
|
with HDFArchive(filename1, 'r') as out, HDFArchive(filename2, 'r') as ref:
|
|
key = 'dft_input'
|
|
a = out[key]
|
|
b = ref[key]
|
|
if sorted(list(a.keys())) != sorted(list(b.keys())):
|
|
h5diff.failures.append('Two archive groups \'%s\' with different keys \n %s \n vs\n %s'%(key,list(a.keys()), list(b.keys())))
|
|
for k in a.keys():
|
|
# We cannot compare the rot_mats here because of degeneracies from TR symmetry
|
|
if k == 'rot_mat':
|
|
continue
|
|
h5diff.compare(key + '/'+ k, a[k], b[k], 2, 1e-6)
|
|
if h5diff.failures:
|
|
print('-'*50, file=sys.stderr )
|
|
print('-'*20 + ' FAILED ' + '-'*20, file=sys.stderr)
|
|
print('-'*50, file=sys.stderr)
|
|
for x in h5diff.failures:
|
|
print(x, file=sys.stderr)
|
|
print('-'*50, file=sys.stderr)
|
|
raise RuntimeError('FAILED')
|
|
|
|
subfolder = 'w90_convert/'
|
|
|
|
|
|
# test rot_mat_type='hloc_diag'
|
|
seedname = subfolder+'LaVO3-Pbnm'
|
|
converter = Wannier90Converter(seedname=seedname, hdf_filename=seedname+'_hloc_diag.out.h5',
|
|
rot_mat_type='hloc_diag')
|
|
converter.convert_dft_input()
|
|
|
|
if mpi.is_master_node():
|
|
h5diff.h5diff(seedname+'_hloc_diag.out.h5', seedname+'_hloc_diag.ref.h5')
|
|
|
|
# test rot_mat_type='wannier'
|
|
seedname = subfolder+'LaVO3-Pnma'
|
|
converter = Wannier90Converter(seedname=seedname, hdf_filename=seedname+'_wannier.out.h5',
|
|
rot_mat_type='wannier')
|
|
converter.convert_dft_input()
|
|
|
|
if mpi.is_master_node():
|
|
h5diff.h5diff(seedname+'_wannier.out.h5', seedname+'_wannier.ref.h5')
|
|
|
|
|
|
# test add_lambda
|
|
seedname = subfolder+'LaVO3-Pnma'
|
|
converter = Wannier90Converter(seedname=seedname, hdf_filename=seedname+'_lambda.out.h5',
|
|
rot_mat_type='wannier', add_lambda=(.2, .2, .2))
|
|
converter.convert_dft_input()
|
|
|
|
if mpi.is_master_node():
|
|
custom_h5diff(seedname+'_lambda.out.h5', seedname+'_lambda.ref.h5')
|