dft_tools/shells/vasp_dmft.bash.in

#!/bin/bash

MPIRUN_CMD=mpirun

show_help()
{
echo "
Usage: vasp_dmft [-n <number of cores>] -i <number of iterations>  -j <number of VASP iterations with fixed charge density> [-v <VASP version>] [-p <path to VASP directory>] [<dmft_script.py>]

       If the number of cores is not specified it is set to 1 by default.

       Set the number of times the dmft solver is called with -i <number of iterations>

       Set the number of VASP iteration with a fixed charge density update
       inbetween the dmft runs with -j <number of VASP iterations with fixed charge density>

       Set the version of VASP by -v standard(default)/no_gamma_write to
       specify if VASP writes the GAMMA file or not.

       If the path to VASP directory is not specified it must be provided by a
       variable VASP_DIR.

       <dmft_script.py> must provide an importable function 'dmft_cycle()'
       which is invoked once per DFT+DMFT iteration. If the script name is
       omitted the default name 'csc_dmft.py' is used.
       
       
"
}

while getopts ":n:i:j:v:p:h" opt; do
  case $opt in
     n)
#        echo "Option: Ncpu, argument: $OPTARG"
        if [ -n "$OPTARG" ]; then
           NPROC=$OPTARG
#           echo "Number of cores: $NPROC"
        fi
        ;;
     i)
#        echo "Option: Niter"
        if [ -n "$OPTARG" ]; then
           NITER=$OPTARG
#           echo "Number of iterations: $NITER"
        fi
        ;;
     j)
#        echo "Option: Ndftiter"
        if [ -n "$OPTARG" ]; then
           NDFTITER=$OPTARG
#           echo "Number of iterations with fixed density: $NDFTITER"
        fi
        ;;
     p)
        if [ -n "$OPTARG" ]; then
           VASP_DIR=$OPTARG
        fi
        ;;
     v)
        if [ -n "$OPTARG" ]; then
           VASP_VERSION=$OPTARG
#           echo "Version of VASP (writing GAMMA file (standard) or not (no_gamma_write): $VASP_VERSION"
        fi
        ;;
      h)
        show_help
        exit 1
        ;;
      :)
        echo "  Error: Option -$OPTARG requires an argument" >&2
        show_help
        exit 1
        ;;
     \?)
        echo "  Error: Invalid option -$OPTARG" >&2
  esac
done

if [ -z "$NITER" ]; then
  echo "  Error: Number of iterations must be specified with option -i" >&2
  show_help
  exit 1
fi


if [ -z "$VASP_DIR" ]; then
  echo "  Error: A path to VASP directory must be given either with option -p or by setting variable VASP_DIR" >&2
  show_help
  exit 1
fi

if [ -z "$NPROC" ]; then
  echo "  Number of cores not specified, setting to 1"
  NPROC=1
fi

if [ -z "$NDFTITER" ]; then
  echo "  Number of VASP iterations without updating density not specified, setting to 1"
  NDFTITER=1
fi

if [ -z "$VASP_VERSION" ]; then
  echo "  VASP version not specified, setting to standard"
  VASP_VERSION="standard"
fi

shift $((OPTIND-1))

if [ -z "$1" ]; then
  DMFT_SCRIPT=csc_dmft.py
else
  DMFT_SCRIPT=$1
fi

echo "  Number of cores: $NPROC"
echo "  Number of iterations: $NITER"
echo "  Number of iterations with fixed density: $NDFTITER"
echo "  VASP version: $VASP_VERSION"
echo "  Script name: $DMFT_SCRIPT"

rm -f vasp.lock
stdbuf -o 0 $MPIRUN_CMD -np $NPROC "$VASP_DIR" &


$MPIRUN_CMD -np $NPROC python -m triqs_dft_tools.converters.plovasp.sc_dmft $(jobs -p) $NITER $NDFTITER $DMFT_SCRIPT 'plo.cfg' $VASP_VERSION || kill %1