mirror of
https://github.com/triqs/dft_tools
synced 2024-08-28 23:12:02 +02:00
Added a charge self-consistency script
The charge self-consistency script is run from bin directory. The corresponding Python script 'sc_dmft.py' has been modified accordingly.
This commit is contained in:
parent
ea87d5bf11
commit
daf40074b2
@ -31,7 +31,6 @@ import sys
|
||||
import time
|
||||
import pytriqs.utility.mpi as mpi
|
||||
import converters.plovasp.main as plovasp
|
||||
from test_ham_hf import dmft_cycle
|
||||
|
||||
debug = True
|
||||
#
|
||||
@ -167,14 +166,20 @@ def run_all(vasp_pid):
|
||||
|
||||
mpi.report("***Done")
|
||||
|
||||
|
||||
if __name__ == '__main__':
|
||||
def main():
|
||||
try:
|
||||
vasp_pid = int(sys.argv[1])
|
||||
except (ValueError, KeyError):
|
||||
if mpi.is_master_node():
|
||||
print "VASP process pid must be provided as the first argument"
|
||||
raise
|
||||
|
||||
try:
|
||||
dmft_script = re.sub("\.py$", "", sys.argv[2])
|
||||
except:
|
||||
if mpi.is_master_node():
|
||||
print "User-defined DMFT script must be provided as the second argument"
|
||||
raise
|
||||
# if len(sys.argv) > 1:
|
||||
# vasp_path = sys.argv[1]
|
||||
# else:
|
||||
@ -186,4 +191,9 @@ if __name__ == '__main__':
|
||||
# raise
|
||||
signal.signal(signal.SIGINT, sigint_handler)
|
||||
|
||||
from dmft_script import dmft_cycle
|
||||
|
||||
run_all(vasp_pid)
|
||||
|
||||
if __name__ == '__main__':
|
||||
main()
|
||||
|
@ -1,9 +0,0 @@
|
||||
#/bin/bash
|
||||
|
||||
NPROC=4
|
||||
|
||||
rm -f vasp.lock
|
||||
stdbuf -o 0 mpirun -np $NPROC ~/Codes/vasp/build_20151202/vasp.5.4.2/build/std/vasp &
|
||||
|
||||
mpirun -np $NPROC ./run_build.sh sc_dmft.py $(jobs -p) || kill %1
|
||||
|
@ -3,3 +3,7 @@ configure_file(plovasp.bash.in plovasp)
|
||||
install(FILES ${CMAKE_CURRENT_BINARY_DIR}/plovasp DESTINATION bin
|
||||
PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE)
|
||||
|
||||
configure_file(vasp_dmft.bash.in vasp_dmft)
|
||||
install(FILES ${CMAKE_CURRENT_BINARY_DIR}/vasp_dmft DESTINATION bin
|
||||
PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE)
|
||||
|
||||
|
85
shells/vasp_dmft.bash.in
Executable file
85
shells/vasp_dmft.bash.in
Executable file
@ -0,0 +1,85 @@
|
||||
#/bin/bash
|
||||
|
||||
MPIRUN_CMD=mpirun
|
||||
|
||||
show_help()
|
||||
{
|
||||
echo "
|
||||
Usage: vasp_dmft [-n <number of cores>] -i <number of iterations> [-p <path to VASP directory>] [<dmft_script.py>]
|
||||
|
||||
If the number of cores is note specified it is set to 1 by default.
|
||||
|
||||
<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.
|
||||
|
||||
If the path to VASP directory is not specified it must be provided by a
|
||||
variable VASP_DIR.
|
||||
"
|
||||
}
|
||||
|
||||
while getopts ":n:i:" 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: $NITER"
|
||||
fi
|
||||
;;
|
||||
p)
|
||||
if [ -n "$OPTARG" ]; then
|
||||
VASP_DIR=$OPTARG
|
||||
fi
|
||||
;;
|
||||
:)
|
||||
echo " Error: Option -$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
|
||||
|
||||
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 " Script name: $DMFT_SCRIPT"
|
||||
|
||||
rm -f vasp.lock
|
||||
stdbuf -o 0 $MPIRUN_CMD -np $NPROC "$VASP_DIR/vasp" &
|
||||
|
||||
$MPIRUN_CMD -np $NPROC pytriqs -m pytriqs.applications.dft.converters.plovasp.sc_dmft $(jobs -p) $DMFT_SCRIPT || kill %1
|
||||
|
Loading…
Reference in New Issue
Block a user