dft_tools/test/python/w90_convert_LaVO3.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/>.
#
################################################################################

"""
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')