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https://github.com/triqs/dft_tools
synced 2025-04-30 20:25:06 +02:00
[fix] fixes for latest dfttools version
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the-hampel
parent
24d102465b
commit
511589c0d5
@ -5,7 +5,7 @@ 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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Usage: vasp_dmft [-n <number of cores>] -i <number of iterations> -j <number of VASP iterations with fixed charge density> [-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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@ -14,9 +14,6 @@ Usage: vasp_dmft [-n <number of cores>] -i <number of iterations> -j <number of
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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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@ -56,12 +53,6 @@ while getopts ":n:i:j:v:p:h" opt; do
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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): $VASP_VERSION"
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fi
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;;
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h)
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show_help
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exit 1
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@ -99,11 +90,6 @@ if [ -z "$NDFTITER" ]; then
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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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@ -115,7 +101,6 @@ 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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@ -123,5 +108,5 @@ rm -f vasp.lock STOPCAR
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stdbuf -o 0 $MPIRUN_CMD -np $NPROC "$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' $VASP_VERSION || kill %1
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$MPIRUN_CMD -np $NPROC @TRIQS_PYTHON_EXECUTABLE@ -m triqs_dft_tools.converters.plovasp.sc_dmft $(jobs -p) $NITER $NDFTITER $DMFT_SCRIPT 'plo.cfg' || kill %1
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@ -1,4 +1,4 @@
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################################################################################
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#
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# TRIQS: a Toolbox for Research in Interacting Quantum Systems
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@ -104,7 +104,7 @@ class bcolors:
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ENDC = '\033[0m'
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# Main self-consistent cycle
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def run_all(vasp_pid, dmft_cycle, cfg_file, n_iter, n_iter_dft, vasp_version):
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def run_all(vasp_pid, dmft_cycle, cfg_file, n_iter, n_iter_dft):
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"""
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"""
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mpi.report(" Waiting for VASP lock to appear...")
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@ -125,7 +125,7 @@ def run_all(vasp_pid, dmft_cycle, cfg_file, n_iter, n_iter_dft, vasp_version):
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mpi.report(" VASP stopped")
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vasp_running = False
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break
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# Tell VASP to stop if the maximum number of iterations is reached
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if debug: print(bcolors.MAGENTA + "rank %s"%(mpi.rank) + bcolors.ENDC)
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@ -152,7 +152,7 @@ def run_all(vasp_pid, dmft_cycle, cfg_file, n_iter, n_iter_dft, vasp_version):
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print(" DFT DC: ", sum_k.dc_energ[0])
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print("="*80)
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print()
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# check if we should do additional VASP calculations
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# in the standard VASP version, VASP writes out GAMMA itself
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# so that if we want to keep GAMMA fixed we have to copy it to
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@ -162,9 +162,7 @@ def run_all(vasp_pid, dmft_cycle, cfg_file, n_iter, n_iter_dft, vasp_version):
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# the hack consists of removing the call of LPRJ_LDApU in VASP src file
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# electron.F around line 644
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iter_dft = 0
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if vasp_version == 'standard' or vasp_version == 'ncl':
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copyfile(src='GAMMA',dst='GAMMA_recent')
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while iter_dft < n_iter_dft:
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# insert recalculation of GAMMA here
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# Recalculates the density correction
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@ -181,7 +179,7 @@ def run_all(vasp_pid, dmft_cycle, cfg_file, n_iter, n_iter_dft, vasp_version):
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# Writes out GAMMA file
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sum_k.calc_density_correction(dm_type='vasp')
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mpi.barrier()
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if mpi.is_master_node():
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open('./vasp.lock', 'a').close()
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@ -192,8 +190,6 @@ def run_all(vasp_pid, dmft_cycle, cfg_file, n_iter, n_iter_dft, vasp_version):
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vasp_running = False
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break
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iter_dft += 1
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if vasp_version == 'standard' or vasp_version == 'ncl':
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copyfile(src='GAMMA_recent',dst='GAMMA')
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iter += 1
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if iter == n_iter:
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print("\n Maximum number of iterations reached.")
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@ -213,9 +209,9 @@ def run_all(vasp_pid, dmft_cycle, cfg_file, n_iter, n_iter_dft, vasp_version):
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mpi.report("***Done")
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def main():
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import importlib
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try:
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vasp_pid = int(sys.argv[1])
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except (ValueError, KeyError):
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@ -229,7 +225,7 @@ def main():
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if mpi.is_master_node():
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print("ERROR: Number of iterations must be provided as the second argument")
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raise
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try:
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n_iter_dft = int(sys.argv[3])
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except (ValueError, KeyError):
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@ -249,14 +245,7 @@ def main():
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cfg_file = sys.argv[5]
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except KeyError:
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cfg_file = 'plo.cfg'
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try:
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vasp_version = sys.argv[6]
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except KeyError:
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vasp_version = 'standard'
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#if vasp_version != 'standard' and vasp_version != 'no_gamma_write':
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# raise Exception('vasp_version has to be standard or no_gamma_write')
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# if len(sys.argv) > 1:
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# vasp_path = sys.argv[1]
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@ -271,7 +260,7 @@ def main():
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dmft_mod = importlib.import_module(dmft_script)
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run_all(vasp_pid, dmft_mod.dmft_cycle, cfg_file, n_iter, n_iter_dft, vasp_version)
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run_all(vasp_pid, dmft_mod.dmft_cycle, cfg_file, n_iter, n_iter_dft)
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if __name__ == '__main__':
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main()
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