mirror of https://github.com/triqs/dft_tools
129 lines
3.4 KiB
Bash
Executable File
129 lines
3.4 KiB
Bash
Executable File
#!/bin/bash
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MPIRUN_CMD=mpirun
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show_help()
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{
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echo "
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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>]
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If the number of cores is not specified it is set to 1 by default.
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Set the number of times the dmft solver is called with -i <number of iterations>
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Set the number of VASP iteration with a fixed charge density update
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inbetween the dmft runs with -j <number of VASP iterations with fixed charge density>
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Set the version of VASP by -v standard(default)/no_gamma_write to
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specify if VASP writes the GAMMA file or not.
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If the path to VASP directory is not specified it must be provided by a
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variable VASP_DIR.
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<dmft_script.py> must provide an importable function 'dmft_cycle()'
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which is invoked once per DFT+DMFT iteration. If the script name is
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omitted the default name 'csc_dmft.py' is used.
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"
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}
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while getopts ":n:i:j:v:p:h" opt; do
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case $opt in
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n)
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# echo "Option: Ncpu, argument: $OPTARG"
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if [ -n "$OPTARG" ]; then
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NPROC=$OPTARG
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# echo "Number of cores: $NPROC"
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fi
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;;
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i)
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# echo "Option: Niter"
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if [ -n "$OPTARG" ]; then
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NITER=$OPTARG
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# echo "Number of iterations: $NITER"
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fi
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;;
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j)
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# echo "Option: Ndftiter"
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if [ -n "$OPTARG" ]; then
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NDFTITER=$OPTARG
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# echo "Number of iterations with fixed density: $NDFTITER"
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fi
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;;
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p)
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if [ -n "$OPTARG" ]; then
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VASP_DIR=$OPTARG
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fi
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;;
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v)
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if [ -n "$OPTARG" ]; then
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VASP_VERSION=$OPTARG
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# echo "Version of VASP (writing GAMMA file (standard) or not (no_gamma_write): $VASP_VERSION"
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fi
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;;
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h)
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show_help
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exit 1
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;;
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:)
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echo " Error: Option -$OPTARG requires an argument" >&2
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show_help
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exit 1
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;;
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\?)
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echo " Error: Invalid option -$OPTARG" >&2
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esac
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done
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if [ -z "$NITER" ]; then
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echo " Error: Number of iterations must be specified with option -i" >&2
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show_help
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exit 1
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fi
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if [ -z "$VASP_DIR" ]; then
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echo " Error: A path to VASP directory must be given either with option -p or by setting variable VASP_DIR" >&2
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show_help
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exit 1
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fi
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if [ -z "$NPROC" ]; then
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echo " Number of cores not specified, setting to 1"
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NPROC=1
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fi
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if [ -z "$NDFTITER" ]; then
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echo " Number of VASP iterations without updating density not specified, setting to 1"
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NDFTITER=1
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fi
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if [ -z "$VASP_VERSION" ]; then
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echo " VASP version not specified, setting to standard"
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VASP_VERSION="standard"
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fi
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shift $((OPTIND-1))
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if [ -z "$1" ]; then
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DMFT_SCRIPT=csc_dmft.py
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else
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DMFT_SCRIPT=$1
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fi
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echo " Number of cores: $NPROC"
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echo " Number of iterations: $NITER"
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echo " Number of iterations with fixed density: $NDFTITER"
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echo " VASP version: $VASP_VERSION"
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echo " Script name: $DMFT_SCRIPT"
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rm -f vasp.lock STOPCAR
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# run in serial and use OMP_NUM_THREADS here for vasp >=6.2
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# otherwise set to -np $NPROC
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stdbuf -o 0 $MPIRUN_CMD -np 1 "$VASP_DIR" &
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$MPIRUN_CMD -np $NPROC @TRIQS_PYTHON_EXECUTABLE@ -m triqs_dft_tools.converters.plovasp.sc_dmft $(jobs -p) $NITER $NDFTITER $DMFT_SCRIPT 'plo.cfg' $VASP_VERSION || kill %1
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