mirror of https://github.com/triqs/dft_tools
93 lines
3.0 KiB
Python
93 lines
3.0 KiB
Python
# Copyright (c) 2013 Commissariat à l'énergie atomique et aux énergies alternatives (CEA)
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# Copyright (c) 2013 Centre national de la recherche scientifique (CNRS)
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# Copyright (c) 2019-2024 Simons Foundation
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#
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# This program is free software: you can redistribute it and/or modify
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# it under the terms of the GNU General Public License as published by
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# the Free Software Foundation, either version 3 of the License, or
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# (at your option) any later version.
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#
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# This program is distributed in the hope that it will be useful,
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# but WITHOUT ANY WARRANTY; without even the implied warranty of
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# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
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# GNU General Public License for more details.
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#
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# You may obtain a copy of the License at
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# https:#www.gnu.org/licenses/gpl-3.0.txt
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#
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# Authors: A. Hampel
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import shutil
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from triqs.gf import Gf, MeshImFreq
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from triqs_dft_tools.sumk_dft import SumkDFT
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# Simple run w/o error test for all DFT codes to write the density correction to a file
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# Comparison with real self energy against refrence data should be done in the future
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# define mesh for all calculations
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beta = 40
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mesh = MeshImFreq(beta, statistic='Fermion', n_iw=1024)
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# Wien2k test
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sumk = SumkDFT(hdf_file='SrVO3.ref.h5', mesh=mesh)
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Sigma_iw = [
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sumk.block_structure.create_gf(ish=iineq, gf_function=Gf, space='solver', mesh=sumk.mesh) for iineq in range(sumk.n_inequiv_shells)
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]
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for iineq in range(sumk.n_inequiv_shells):
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Sigma_iw[iineq] << 0.1 + 0.0j
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sumk.set_Sigma(Sigma_iw)
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deltaN, dens = sumk.calc_density_correction(dm_type='wien2k')
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####################################
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# Elk
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sumk = SumkDFT(hdf_file='elk/elk_convert/elk_convert.ref.h5', mesh=mesh)
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Sigma_iw = [
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sumk.block_structure.create_gf(ish=iineq, gf_function=Gf, space='solver', mesh=sumk.mesh) for iineq in range(sumk.n_inequiv_shells)
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]
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for iineq in range(sumk.n_inequiv_shells):
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Sigma_iw[iineq] << 0.1 + 0.0j
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sumk.set_Sigma(Sigma_iw)
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deltaN, dens = sumk.calc_density_correction(dm_type='elk')
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####################################
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# Vasp
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sumk = SumkDFT(hdf_file='plovasp/converter/lunio3.ref.h5', mesh=mesh)
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Sigma_iw = [
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sumk.block_structure.create_gf(ish=iineq, gf_function=Gf, space='solver', mesh=sumk.mesh) for iineq in range(sumk.n_inequiv_shells)
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]
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for iineq in range(sumk.n_inequiv_shells):
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Sigma_iw[iineq] << 0.1 + 0.0j
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sumk.set_Sigma(Sigma_iw)
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deltaN, dens, en_corr = sumk.calc_density_correction(dm_type='vasp')
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####################################
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# QE
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shutil.copy('w90_convert/SrVO3_col_blochbasis.ref.h5', 'w90_convert/SrVO3_col_blochbasis.test.h5')
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sumk = SumkDFT(hdf_file='w90_convert/SrVO3_col_blochbasis.test.h5', mesh=mesh)
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Sigma_iw = [
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sumk.block_structure.create_gf(ish=iineq, gf_function=Gf, space='solver', mesh=sumk.mesh) for iineq in range(sumk.n_inequiv_shells)
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]
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for iineq in range(sumk.n_inequiv_shells):
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Sigma_iw[iineq] << 0.1 + 0.0j
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sumk.set_Sigma(Sigma_iw)
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# little hack to speed up the calculation
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sumk.n_k = 1
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deltaN, dens, en_corr = sumk.calc_density_correction(dm_type='qe', filename='dump.h5')
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