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[fix] calc_density_correction: see issue #250

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* 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
This commit is contained in:
Alexander Hampel 2024-03-15 20:46:55 -04:00
parent 0c9539ddf0
commit d5db329d22
2 changed files with 98 additions and 6 deletions
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12
python/triqs_dft_tools/sumk_dft.py
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@ -30,7 +30,7 @@ import triqs.utility.dichotomy as dichotomy
from triqs.gf import *
import triqs.utility.mpi as mpi
from triqs.utility.comparison_tests import assert_arrays_are_close
from h5 import *
from h5 import HDFArchive
from .symmetry import *
from .block_structure import BlockStructure
from .util import compute_DC_from_density
@ -2128,7 +2128,7 @@ class SumkDFT(object):
"""
#automatically set dm_type if required
if dm_type==None:
if dm_type is None:
dm_type = self.dft_code
assert dm_type in ('vasp', 'wien2k','elk', 'qe'), "'dm_type' must be either 'vasp', 'wienk', 'elk' or 'qe'"
@ -2242,9 +2242,9 @@ class SumkDFT(object):
f1.write("%.14f\n" %
(self.chemical_potential / self.energy_unit))
# write beta in rydberg-1
f.write("%.14f\n" % (G_latt_iw.mesh.beta * self.energy_unit))
f.write("%.14f\n" % (self.mesh.beta * self.energy_unit))
if self.SP != 0:
f1.write("%.14f\n" % (G_latt_iw.mesh.beta * self.energy_unit))
f1.write("%.14f\n" % (self.mesh.beta * self.energy_unit))
if self.SP == 0: # no spin-polarization
@ -2314,7 +2314,7 @@ class SumkDFT(object):
n_spin_blocks = self.SP + 1 - self.SO
nbmax = np.max(self.n_orbitals)
# output beta and mu in Hartrees
beta = G_latt_iw.mesh.beta * self.energy_unit
beta = self.mesh.beta * self.energy_unit
mu = self.chemical_potential/self.energy_unit
# ouput n_k, nspin and max orbitals - a check
f.write(" %d %d %d %.14f %.14f ! nkpt, nspin, nstmax, beta, mu\n"%(self.n_k, n_spin_blocks, nbmax, beta, mu))
@ -2361,7 +2361,7 @@ class SumkDFT(object):
delta_N[ik, inu, imu] = valre + 1j*valim
if mpi.is_master_node():
with HDFArchive(self.hdf_file, 'a') as ar:
if not subgrp in ar:
if subgrp not in ar:
ar.create_group(subgrp)
things_to_save = ['delta_N']
for it in things_to_save:

92
test/python/calc_density_correction.py Normal file
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@ -0,0 +1,92 @@
# 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')