mirror of
https://github.com/triqs/dft_tools
synced 2024-12-23 04:43:42 +01:00
89 lines
3.3 KiB
Python
89 lines
3.3 KiB
Python
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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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LaVO3 tests: four correlated sites, one impurity
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"""
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import sys
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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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from h5 import HDFArchive
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def custom_h5diff(filename1, filename2):
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"""
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Compares the dft_input section of two h5 archives, omitting the rot_mat.
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This is useful if there are degenerate eigenvalues where the rot_mat ends
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up depending on the diagonalization algorithm.
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"""
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with HDFArchive(filename1, 'r') as out, HDFArchive(filename2, 'r') as ref:
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key = 'dft_input'
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a = out[key]
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b = ref[key]
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if sorted(list(a.keys())) != sorted(list(b.keys())):
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h5diff.failures.append('Two archive groups \'%s\' with different keys \n %s \n vs\n %s'%(key,list(a.keys()), list(b.keys())))
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for k in a.keys():
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# We cannot compare the rot_mats here because of degeneracies from TR symmetry
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if k == 'rot_mat':
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continue
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h5diff.compare(key + '/'+ k, a[k], b[k], 2, 1e-6)
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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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subfolder = 'w90_convert/'
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# test rot_mat_type='hloc_diag'
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seedname = subfolder+'LaVO3-Pbnm'
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converter = Wannier90Converter(seedname=seedname, hdf_filename=seedname+'_hloc_diag.out.h5',
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rot_mat_type='hloc_diag')
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converter.convert_dft_input()
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if mpi.is_master_node():
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h5diff.h5diff(seedname+'_hloc_diag.out.h5', seedname+'_hloc_diag.ref.h5')
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# test rot_mat_type='wannier'
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seedname = subfolder+'LaVO3-Pnma'
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converter = Wannier90Converter(seedname=seedname, hdf_filename=seedname+'_wannier.out.h5',
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rot_mat_type='wannier')
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converter.convert_dft_input()
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if mpi.is_master_node():
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h5diff.h5diff(seedname+'_wannier.out.h5', seedname+'_wannier.ref.h5')
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# test add_lambda
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seedname = subfolder+'LaVO3-Pnma'
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converter = Wannier90Converter(seedname=seedname, hdf_filename=seedname+'_lambda.out.h5',
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rot_mat_type='wannier', add_lambda=(.2, .2, .2))
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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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