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https://github.com/triqs/dft_tools
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Split wannier90 tests up
This commit is contained in:
mmerkel
parent
fd90cc9c63
commit
a913c07592
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@ -20,11 +20,12 @@
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#
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################################################################################
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"""
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LaVO3 tests: four correlated sites, one impurity
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"""
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import os
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import sys
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from triqs_dft_tools.converters import Wannier90Converter
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from triqs_dft_tools import SumkDFT
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from triqs.utility import h5diff
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from triqs.utility import mpi
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from h5 import HDFArchive
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@ -57,7 +58,6 @@ def custom_h5diff(filename1, filename2):
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subfolder = 'w90_convert/'
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# --------------------- LaVO3 tests, four correlated sites, one impurity ---------------------
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# test rot_mat_type='hloc_diag'
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seedname = subfolder+'LaVO3-Pbnm'
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@ -86,68 +86,3 @@ converter.convert_dft_input()
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if mpi.is_master_node():
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custom_h5diff(seedname+'_lambda.out.h5', seedname+'_lambda.ref.h5')
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# --------------------- Collinear SrVO3 tests, two correlated sites (V t2g and V eg)
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# and uncorrelated orbitals (O p), two impurities ---------------------
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# test svo, bloch_basis False
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seedname = subfolder+'SrVO3_col'
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converter = Wannier90Converter(seedname=seedname, hdf_filename=seedname+'_wannierbasis.out.h5',
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rot_mat_type='hloc_diag', bloch_basis=False)
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converter.convert_dft_input()
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if mpi.is_master_node():
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h5diff.h5diff(seedname+'_wannierbasis.out.h5', seedname+'_wannierbasis.ref.h5')
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# test svo, bloch_basis True
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if mpi.is_master_node():
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os.rename(seedname + '.OUTCAR', subfolder + 'OUTCAR')
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os.rename(seedname + '.LOCPROJ', subfolder + 'LOCPROJ')
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mpi.barrier()
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try:
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converter = Wannier90Converter(seedname=seedname, hdf_filename=seedname+'_blochbasis.out.h5',
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rot_mat_type='hloc_diag', bloch_basis=True)
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converter.convert_dft_input()
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fermi_energy = converter.fermi_energy
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finally:
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if mpi.is_master_node():
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os.rename(subfolder + 'OUTCAR', seedname + '.OUTCAR')
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os.rename(subfolder + 'LOCPROJ', seedname + '.LOCPROJ')
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if mpi.is_master_node():
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h5diff.h5diff(seedname+'_blochbasis.out.h5', seedname+'_blochbasis.ref.h5')
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# Compares effective atomic levels between wannier and bloch basis
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sum_k_wannier = SumkDFT(seedname+'_wannierbasis.out.h5')
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eff_levels_wannier = sum_k_wannier.eff_atomic_levels()
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sum_k_bloch = SumkDFT(seedname+'_blochbasis.out.h5')
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sum_k_bloch.set_mu(-fermi_energy)
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eff_levels_bloch = sum_k_bloch.eff_atomic_levels()
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h5diff.compare('', eff_levels_wannier, eff_levels_bloch, 0, 1e-5)
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if h5diff.failures :
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print('-'*50, file=sys.stderr)
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print('-'*20 + ' FAILED ' + '-'*20, file=sys.stderr)
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print('-'*50, file=sys.stderr)
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for x in h5diff.failures:
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print(x, file=sys.stderr)
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print('-'*50, file=sys.stderr)
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raise RuntimeError('FAILED')
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# --------------------- Collinear SrVO3 tests, one correlated site and uncorrelated orbitals, one impurity ---------------------
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# test SVO, bloch_basis False and add_lambda
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seedname = subfolder+'SrVO3_t2g_col'
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converter = Wannier90Converter(seedname=seedname, hdf_filename=seedname+'_lambda.out.h5',
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rot_mat_type='wannier', bloch_basis=False, add_lambda=(.3, .3, .3))
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converter.convert_dft_input()
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if mpi.is_master_node():
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h5diff.h5diff(seedname+'_lambda.out.h5', seedname+'_lambda.ref.h5')
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# --------------------- SOC SrVO3 tests, one correlated site and uncorrelated orbitals, one impurity ---------------------
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seedname = subfolder+'SrVO3_soc'
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converter = Wannier90Converter(seedname=seedname, hdf_filename=seedname+'.out.h5',
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rot_mat_type='wannier', bloch_basis=False)
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converter.convert_dft_input()
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if mpi.is_master_node():
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h5diff.h5diff(seedname+'.out.h5', seedname+'.ref.h5')
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79
test/python/w90_convert_SrVO3_col.py
Normal file
79
test/python/w90_convert_SrVO3_col.py
Normal file
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@ -0,0 +1,79 @@
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################################################################################
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#
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# TRIQS: a Toolbox for Research in Interacting Quantum Systems
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#
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# Copyright (C) 2011 by M. Aichhorn, L. Pourovskii, V. Vildosola
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#
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# TRIQS is free software: you can redistribute it and/or modify it under the
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# terms of the GNU General Public License as published by the Free Software
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# Foundation, either version 3 of the License, or (at your option) any later
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# version.
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#
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# TRIQS is distributed in the hope that it will be useful, but WITHOUT ANY
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# WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS
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# FOR A PARTICULAR PURPOSE. See the GNU General Public License for more
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# details.
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#
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# You should have received a copy of the GNU General Public License along with
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# TRIQS. If not, see <http://www.gnu.org/licenses/>.
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#
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################################################################################
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"""
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Collinear SrVO3 tests: two correlated sites (V t2g and V eg) and uncorrelated
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orbitals (O p), two impurities
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"""
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import os
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import sys
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from triqs_dft_tools.converters import Wannier90Converter
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from triqs_dft_tools import SumkDFT
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from triqs.utility import h5diff
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from triqs.utility import mpi
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subfolder = 'w90_convert/'
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# test svo, bloch_basis False
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seedname = subfolder+'SrVO3_col'
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converter = Wannier90Converter(seedname=seedname, hdf_filename=seedname+'_wannierbasis.out.h5',
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rot_mat_type='hloc_diag', bloch_basis=False)
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converter.convert_dft_input()
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if mpi.is_master_node():
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h5diff.h5diff(seedname+'_wannierbasis.out.h5', seedname+'_wannierbasis.ref.h5')
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# test svo, bloch_basis True
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if mpi.is_master_node():
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os.rename(seedname + '.OUTCAR', subfolder + 'OUTCAR')
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os.rename(seedname + '.LOCPROJ', subfolder + 'LOCPROJ')
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mpi.barrier()
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try:
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converter = Wannier90Converter(seedname=seedname, hdf_filename=seedname+'_blochbasis.out.h5',
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rot_mat_type='hloc_diag', bloch_basis=True)
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converter.convert_dft_input()
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fermi_energy = converter.fermi_energy
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finally:
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if mpi.is_master_node():
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os.rename(subfolder + 'OUTCAR', seedname + '.OUTCAR')
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os.rename(subfolder + 'LOCPROJ', seedname + '.LOCPROJ')
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if mpi.is_master_node():
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h5diff.h5diff(seedname+'_blochbasis.out.h5', seedname+'_blochbasis.ref.h5')
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# Compares effective atomic levels between wannier and bloch basis
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sum_k_wannier = SumkDFT(seedname+'_wannierbasis.out.h5')
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eff_levels_wannier = sum_k_wannier.eff_atomic_levels()
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sum_k_bloch = SumkDFT(seedname+'_blochbasis.out.h5')
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sum_k_bloch.set_mu(-fermi_energy)
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eff_levels_bloch = sum_k_bloch.eff_atomic_levels()
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h5diff.compare('', eff_levels_wannier, eff_levels_bloch, 0, 1e-5)
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if h5diff.failures :
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print('-'*50, file=sys.stderr)
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print('-'*20 + ' FAILED ' + '-'*20, file=sys.stderr)
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print('-'*50, file=sys.stderr)
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for x in h5diff.failures:
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print(x, file=sys.stderr)
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print('-'*50, file=sys.stderr)
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raise RuntimeError('FAILED')
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40
test/python/w90_convert_SrVO3_soc.py
Normal file
40
test/python/w90_convert_SrVO3_soc.py
Normal file
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@ -0,0 +1,40 @@
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################################################################################
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#
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# TRIQS: a Toolbox for Research in Interacting Quantum Systems
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#
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# Copyright (C) 2011 by M. Aichhorn, L. Pourovskii, V. Vildosola
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#
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# TRIQS is free software: you can redistribute it and/or modify it under the
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# terms of the GNU General Public License as published by the Free Software
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# Foundation, either version 3 of the License, or (at your option) any later
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# version.
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#
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# TRIQS is distributed in the hope that it will be useful, but WITHOUT ANY
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# WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS
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# FOR A PARTICULAR PURPOSE. See the GNU General Public License for more
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# details.
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#
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# You should have received a copy of the GNU General Public License along with
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# TRIQS. If not, see <http://www.gnu.org/licenses/>.
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#
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################################################################################
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"""
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SOC SrVO3 tests: one correlated site and uncorrelated orbitals, one impurity
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"""
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from triqs_dft_tools.converters import Wannier90Converter
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from triqs.utility import h5diff
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from triqs.utility import mpi
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subfolder = 'w90_convert/'
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# bloch_basis False
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seedname = subfolder+'SrVO3_soc'
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converter = Wannier90Converter(seedname=seedname, hdf_filename=seedname+'.out.h5',
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rot_mat_type='wannier', bloch_basis=False)
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converter.convert_dft_input()
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if mpi.is_master_node():
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h5diff.h5diff(seedname+'.out.h5', seedname+'.ref.h5')
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40
test/python/w90_convert_SrVO3_t2g_col.py
Normal file
40
test/python/w90_convert_SrVO3_t2g_col.py
Normal file
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@ -0,0 +1,40 @@
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################################################################################
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#
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# TRIQS: a Toolbox for Research in Interacting Quantum Systems
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#
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# Copyright (C) 2011 by M. Aichhorn, L. Pourovskii, V. Vildosola
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#
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# TRIQS is free software: you can redistribute it and/or modify it under the
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# terms of the GNU General Public License as published by the Free Software
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# Foundation, either version 3 of the License, or (at your option) any later
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# version.
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#
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# TRIQS is distributed in the hope that it will be useful, but WITHOUT ANY
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# WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS
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# FOR A PARTICULAR PURPOSE. See the GNU General Public License for more
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# details.
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#
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# You should have received a copy of the GNU General Public License along with
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# TRIQS. If not, see <http://www.gnu.org/licenses/>.
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#
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################################################################################
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"""
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Collinear SrVO3 tests: one correlated site and uncorrelated orbitals, one impurity
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"""
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from triqs_dft_tools.converters import Wannier90Converter
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from triqs.utility import h5diff
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from triqs.utility import mpi
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subfolder = 'w90_convert/'
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# bloch_basis False and add_lambda
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seedname = subfolder+'SrVO3_t2g_col'
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converter = Wannier90Converter(seedname=seedname, hdf_filename=seedname+'_lambda.out.h5',
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rot_mat_type='wannier', bloch_basis=False, add_lambda=(.3, .3, .3))
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converter.convert_dft_input()
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if mpi.is_master_node():
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h5diff.h5diff(seedname+'_lambda.out.h5', seedname+'_lambda.ref.h5')
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