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dft_tools/test/python/calc_density_correction.py
Alexander Hampel 41eac4475a [fix] calc_density_correction: see issue #250
* fix not initialized variable Glatt_iw
* add simple run tests for all 4 DFT codes to test at least if
  calc_density_correction runs without errors
* small formatting fixes
2024-03-15 21:01:44 -04:00

93 lines
3.0 KiB
Python

# Copyright (c) 2013 Commissariat à l'énergie atomique et aux énergies alternatives (CEA)
# Copyright (c) 2013 Centre national de la recherche scientifique (CNRS)
# Copyright (c) 2019-2024 Simons Foundation
#
# This program 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.
#
# This program 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 may obtain a copy of the License at
# https:#www.gnu.org/licenses/gpl-3.0.txt
#
# Authors: A. Hampel
import shutil
from triqs.gf import Gf, MeshImFreq
from triqs_dft_tools.sumk_dft import SumkDFT
# Simple run w/o error test for all DFT codes to write the density correction to a file
# Comparison with real self energy against refrence data should be done in the future
# define mesh for all calculations
beta = 40
mesh = MeshImFreq(beta, statistic='Fermion', n_iw=1024)
# Wien2k test
sumk = SumkDFT(hdf_file='SrVO3.ref.h5', mesh=mesh)
Sigma_iw = [
sumk.block_structure.create_gf(ish=iineq, gf_function=Gf, space='solver', mesh=sumk.mesh) for iineq in range(sumk.n_inequiv_shells)
]
for iineq in range(sumk.n_inequiv_shells):
Sigma_iw[iineq] << 0.1 + 0.0j
sumk.set_Sigma(Sigma_iw)
deltaN, dens = sumk.calc_density_correction(dm_type='wien2k')
####################################
# Elk
sumk = SumkDFT(hdf_file='elk/elk_convert/elk_convert.ref.h5', mesh=mesh)
Sigma_iw = [
sumk.block_structure.create_gf(ish=iineq, gf_function=Gf, space='solver', mesh=sumk.mesh) for iineq in range(sumk.n_inequiv_shells)
]
for iineq in range(sumk.n_inequiv_shells):
Sigma_iw[iineq] << 0.1 + 0.0j
sumk.set_Sigma(Sigma_iw)
deltaN, dens = sumk.calc_density_correction(dm_type='elk')
####################################
# Vasp
sumk = SumkDFT(hdf_file='plovasp/converter/lunio3.ref.h5', mesh=mesh)
Sigma_iw = [
sumk.block_structure.create_gf(ish=iineq, gf_function=Gf, space='solver', mesh=sumk.mesh) for iineq in range(sumk.n_inequiv_shells)
]
for iineq in range(sumk.n_inequiv_shells):
Sigma_iw[iineq] << 0.1 + 0.0j
sumk.set_Sigma(Sigma_iw)
deltaN, dens, en_corr = sumk.calc_density_correction(dm_type='vasp')
####################################
# QE
shutil.copy('w90_convert/SrVO3_col_blochbasis.ref.h5', 'w90_convert/SrVO3_col_blochbasis.test.h5')
sumk = SumkDFT(hdf_file='w90_convert/SrVO3_col_blochbasis.test.h5', mesh=mesh)
Sigma_iw = [
sumk.block_structure.create_gf(ish=iineq, gf_function=Gf, space='solver', mesh=sumk.mesh) for iineq in range(sumk.n_inequiv_shells)
]
for iineq in range(sumk.n_inequiv_shells):
Sigma_iw[iineq] << 0.1 + 0.0j
sumk.set_Sigma(Sigma_iw)
# little hack to speed up the calculation
sumk.n_k = 1
deltaN, dens, en_corr = sumk.calc_density_correction(dm_type='qe', filename='dump.h5')