mirror of
https://github.com/triqs/dft_tools
synced 2024-12-23 21:03:45 +01:00
82 lines
2.3 KiB
Bash
82 lines
2.3 KiB
Bash
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#!/bin/bash
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#(Crude) shell script for FCSC calculations using the Elk-TRIQS setup.
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#You may put job scheduler (PBS, Slurm or other) information here
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#Note mpirun command lines may have to be altered for the
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#scheduler used
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#
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#the Elk executable (may have to update path and version used)
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export elk_ex="${HOME}/elk-6.2.8/src/elk"
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#this variable is already linked in the $PATH in .bashrc
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export triqs_ex="python"
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#initial variables which can be tweeked
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#max loop index - Input variable
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export imax=20
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#python file prefix - user's script
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export triqs_name="dft_dmft_cthyb_elk"
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#DFT+DMFT self-consistent cycle shell output file
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export out_file="FCSC.OUT"
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#elk interface tasks
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export e2t_task=805
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export t2e_task=808
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#Master input file for the dft interface calculation.
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export elk_master_file="elk_master.in"
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#input elk file
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export elk_infile="elk.in"
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#output elk file
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export elk_outfile="elk.out"
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#output triqs file
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export triqs_outfile="SC_DMFT.OUT"
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#this variable will be used to replace the string TASK in elk_master.in
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export task="TASK"
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#check if master file exists
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if [ ! -e "$elk_master_file" ]; then
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echo "No master input file" > $out_file
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exit
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fi
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echo " "> $elk_outfile
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echo " "> $triqs_outfile
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echo "Maximum number of iterations = "$imax > $out_file
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echo "Number of processors used = "$NUMPROC >> $out_file
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for (( i=1; i<=$imax; i++)); do
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echo "SC loop "$i" of "$imax >> $out_file
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echo " ">> $out_file
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#copy master input to elk.in
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cp $elk_master_file $elk_infile
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#replace TASK string to interface task
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sed -i "s/$task*/$e2t_task/" $elk_infile
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#executes elk (generate projectors)
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echo "SC loop "$i" of "$imax >> $elk_outfile
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mpirun $elk_ex >> $elk_outfile
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echo " ">> $elk_outfile
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echo "Interfaced Elk to TRIQS via task "$e2t_task >> $out_file
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#executes triqs
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echo "SC loop "$i" of "$imax >> $triqs_outfile
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mpirun $triqs_ex $triqs_name".py" >> $triqs_outfile
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echo " " >> $triqs_outfile
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echo "TRIQS DMFT loop(s) done " >> $out_file
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#copy master input to elk.in
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cp $elk_master_file $elk_infile
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#replace TASK string to interface task
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sed -i "s/$task*/$t2e_task/" $elk_infile
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#executes elk (density update)
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mpirun $elk_ex >> $elk_outfile
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echo " ">> $elk_outfile
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echo "Interfaced TRIQS dmft outputs into elk via task "$t2e_task >> $out_file
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echo " ">> $out_file
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done
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#end
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