#!/usr/bin/env python3
# -*- coding: utf-8 -*-
################################################################################
#
# solid_dmft - A versatile python wrapper to perform DFT+DMFT calculations
# utilizing the TRIQS software library
#
# Copyright (C) 2018-2020, ETH Zurich
# Copyright (C) 2021, The Simons Foundation
# authors: A. Hampel, M. Merkel, and S. Beck
#
# solid_dmft 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.
#
# solid_dmft 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 should have received a copy of the GNU General Public License along with
# solid_dmft (in the file COPYING.txt in this directory). If not, see
# <http://www.gnu.org/licenses/>.
#
################################################################################
"""
Contains the function to run a QuantumEspresso iteration. Needed for CSC calculations.
"""
import os
import subprocess
import sys
import triqs.utility.mpi as mpi
from solid_dmft.dft_managers import mpi_helpers
def _start_with_piping(mpi_exe, mpi_arguments, qe_file_ext, env_vars, seedname):
"""
Handles the piping of the output when starting QE.
Parameters
----------
mpi_exe: string, mpi command
mpi_arguments: list of string, arguments to start mpi with
qe_file_ext : string, file name for QE
env_vars: dict of string, environment variables containing PATH
seedname: string, QE input file
Returns
-------
int: id of the VASP child process
"""
if qe_file_ext in ['scf', 'nscf', 'pw2wan', 'mod_scf', 'bnd', 'bands', 'proj']:
inp = open(f'{seedname}.{qe_file_ext}.in', 'r')
out = open(f'{seedname}.{qe_file_ext}.out', 'w')
err = open(f'{seedname}.{qe_file_ext}.err', 'w')
print(' solid_dmft: Starting {} calculation...'.format(qe_file_ext))
# start subprocess
qe_result = subprocess.run(mpi_arguments, stdin=inp, env=env_vars, capture_output=True,
text=True, shell=False)
# write output and error file
output = qe_result.stdout
error = qe_result.stderr
out.writelines(output)
err.writelines(error)
if qe_result.returncode != 0:
mpi.report('QE calculation failed. Exiting programm.')
sys.exit(1)
elif 'win' in qe_file_ext:
print(' solid_dmft: Starting Wannier90 {}...'.format(qe_file_ext))
# don't need any piping for Wannier90
subprocess.check_call(mpi_arguments + [seedname], env=env_vars, shell=False)
[docs]def run(number_cores, qe_file_ext, qe_exec, mpi_profile, seedname):
"""
Starts the VASP child process. Takes care of initializing a clean
environment for the child process. This is needed so that VASP does not
get confused with all the standard slurm environment variables.
Parameters
----------
number_cores: int, the number of cores that vasp runs on
qe_file_ext: string, qe executable
qe_exec: string, path to qe executables
mpi_profile: string, name of the cluster so that settings can be tailored to it
"""
# get MPI env
hostfile = mpi_helpers.create_hostfile(number_cores, mpi_profile)
qe_exec_path = qe_exec.strip(qe_exec.rsplit('/')[-1])
qe_exec = qe_exec_path
if mpi.is_master_node():
# clean environment
env_vars = {}
for var_name in ['PATH', 'LD_LIBRARY_PATH', 'SHELL', 'PWD', 'HOME',
'OMP_NUM_THREADS', 'OMPI_MCA_btl_vader_single_copy_mechanism']:
var = os.getenv(var_name)
if var:
env_vars[var_name] = var
# assuming that mpirun points to the correct mpi env
mpi_exe = mpi_helpers.find_path_to_mpi_command(env_vars, 'mpirun')
if qe_file_ext in ['scf', 'nscf', 'mod_scf', 'bnd']:
qe_exec += f'pw.x -nk {number_cores}'
elif qe_file_ext in ['pw2wan']:
qe_exec += 'pw2wannier90.x -nk 1 -pd .true.'
elif qe_file_ext in ['bands']:
qe_exec += f'bands.x -nk {number_cores}'
elif qe_file_ext in ['proj']:
qe_exec += f'projwfc.x -nk {number_cores}'
elif qe_file_ext in ['win_pp']:
qe_exec += 'wannier90.x -pp'
elif qe_file_ext in ['win']:
qe_exec += 'wannier90.x'
arguments = mpi_helpers.get_mpi_arguments(mpi_profile, mpi_exe, number_cores, qe_exec, hostfile)
_start_with_piping(mpi_exe, arguments, qe_file_ext, env_vars, seedname)
mpi_helpers.poll_barrier(mpi.MPI.COMM_WORLD)
[docs]def read_dft_energy(seedname, iter_dmft):
"""
Reads DFT energy from quantum espresso's out files
1. At the first iteration, the DFT energy is read from the scf file.
2. After the first iteration the band energy computed in the mod_scf calculation is wrong,
and needs to be subtracted from the reported total energy. The correct band energy
is computed in the nscf calculation.
"""
dft_energy = 0.0
RYDBERG = 13.605693123 # eV
if iter_dmft == 1:
with open(f'{seedname}.scf.out', 'r') as file:
dft_output = file.readlines()
for line in dft_output:
if '!' in line:
print("\nReading total energy from the scf calculation \n")
dft_energy = float(line.split()[-2]) * RYDBERG
print(f"The DFT energy is: {dft_energy} eV")
break
if line =="":
raise EOFError("Did not find scf total energy")
else:
with open(f'{seedname}.mod_scf.out', 'r') as file:
dft_output = file.readlines()
for line in dft_output:
#if 'eband, Ef (eV)' in line:
if "(sum(wg*et))" in line:
print("\nReading band energy from the mod_scf calculation \n")
#band_energy = float(line.split())
band_energy_modscf = float(line.split()[-2])*RYDBERG
print(f"The mod_scf band energy is: {band_energy_modscf} eV")
if 'total energy' in line:
print("\nReading total energy from the mod_scf calculation \n")
dft_energy = float(line.split()[-2]) * RYDBERG
print(f"The uncorrected DFT energy is: {dft_energy} eV")
dft_energy -= band_energy_modscf
print(f"The DFT energy without kinetic part is: {dft_energy} eV")
with open(f'{seedname}.nscf.out', 'r') as file:
dft_output = file.readlines()
for line in dft_output:
if 'The nscf band energy' in line:
print("\nReading band energy from the nscf calculation\n")
band_energy_nscf = float(line.split()[-2]) * RYDBERG
dft_energy += band_energy_nscf
print(f"The nscf band energy is: {band_energy_nscf} eV")
print(f"The corrected DFT energy is: {dft_energy} eV")
break
return dft_energy