mirror of
https://github.com/triqs/dft_tools
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b355173cf1
* previously the default gf_struct_solver had keys up / down, inconsistent with the default behavior after analyse_block_structure was run: up_0 / down_0. Now the default solver structure always has the _0 in the key. * old behavior resulted in error when analyse_block_structure was called twice * fixed analyse block structure tests with new changes * to correctly use analyse_block_structure use now extract_G_loc(transform_to_solver_blocks=False) * changed density_matrix function to use directly extract_G_loc() if using_gf is selected. * print deprecation warning in density_matrix, same can be achieved via extract_G_loc and [G.density() for G in Gloc] * new function density_matrix_using_point_integration() * enforce in analyse block structure that input dm or G is list with length of n_corr_shells * correct doc string for how include_shells are given * fixed other tests accordingly * fixed small bug in initial block structure regarding length of lists
44 lines
1.6 KiB
Python
44 lines
1.6 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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from h5 import HDFArchive
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from triqs_dft_tools.sumk_dft_tools import SumkDFTTools
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import triqs.utility.mpi as mpi
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from triqs.utility.comparison_tests import *
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from triqs.utility.h5diff import h5diff
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import numpy as np
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SK = SumkDFTTools(hdf_file = 'SrVO3.ref.h5')
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dm = SK.density_matrix(method = 'using_gf', transform_to_solver_blocks=False, with_Sigma=False)
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dm_pc = SK.partial_charges(with_Sigma=False, with_dc=False)
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dm_pi = SK.density_matrix_using_point_integration()
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for key, value in dm[0].items():
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assert (np.allclose(value, dm_pi[0][key], atol=1e-6, rtol=1e-6))
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with HDFArchive('sumkdft_basic.out.h5','w') as ar:
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ar['dm'] = dm
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ar['dm_pc'] = dm_pc
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if mpi.is_master_node():
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h5diff('sumkdft_basic.out.h5','sumkdft_basic.ref.h5')
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