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https://github.com/triqs/dft_tools
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[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
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@ -30,7 +30,7 @@ import triqs.utility.dichotomy as dichotomy
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from triqs.gf import *
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import triqs.utility.mpi as mpi
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from triqs.utility.comparison_tests import assert_arrays_are_close
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from h5 import *
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from h5 import HDFArchive
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from .symmetry import *
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from .block_structure import BlockStructure
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from .util import compute_DC_from_density
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@ -2103,7 +2103,7 @@ class SumkDFT(object):
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"""
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#automatically set dm_type if required
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if dm_type==None:
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if dm_type is None:
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dm_type = self.dft_code
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assert dm_type in ('vasp', 'wien2k','elk', 'qe'), "'dm_type' must be either 'vasp', 'wienk', 'elk' or 'qe'"
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@ -2217,9 +2217,9 @@ class SumkDFT(object):
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f1.write("%.14f\n" %
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(self.chemical_potential / self.energy_unit))
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# write beta in rydberg-1
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f.write("%.14f\n" % (G_latt_iw.mesh.beta * self.energy_unit))
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f.write("%.14f\n" % (self.mesh.beta * self.energy_unit))
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if self.SP != 0:
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f1.write("%.14f\n" % (G_latt_iw.mesh.beta * self.energy_unit))
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f1.write("%.14f\n" % (self.mesh.beta * self.energy_unit))
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if self.SP == 0: # no spin-polarization
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@ -2289,7 +2289,7 @@ class SumkDFT(object):
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n_spin_blocks = self.SP + 1 - self.SO
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nbmax = np.max(self.n_orbitals)
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# output beta and mu in Hartrees
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beta = G_latt_iw.mesh.beta * self.energy_unit
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beta = self.mesh.beta * self.energy_unit
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mu = self.chemical_potential/self.energy_unit
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# ouput n_k, nspin and max orbitals - a check
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f.write(" %d %d %d %.14f %.14f ! nkpt, nspin, nstmax, beta, mu\n"%(self.n_k, n_spin_blocks, nbmax, beta, mu))
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@ -2336,7 +2336,7 @@ class SumkDFT(object):
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delta_N[ik, inu, imu] = valre + 1j*valim
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if mpi.is_master_node():
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with HDFArchive(self.hdf_file, 'a') as ar:
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if not subgrp in ar:
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if subgrp not in ar:
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ar.create_group(subgrp)
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things_to_save = ['delta_N']
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for it in things_to_save:
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92
test/python/calc_density_correction.py
Normal file
92
test/python/calc_density_correction.py
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@ -0,0 +1,92 @@
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# 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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