mirror of
https://github.com/triqs/dft_tools
synced 2024-12-23 12:55:17 +01:00
ad8c4e75fe
Adding Elk-TRIQS interface (first iteration) This interface reads in Elk's ground-state files / projectors generated by a specific Elk interface code version (https://github.com/AlynJ/Elk_interface-TRIQS). The interface can perform charge-self consistent DFT+DMFT calculations using the aforementioned Elk code version, including spin orbit-coupling. Hence, this is the first open source interfaced DFT code to triqs with FCSC support. The commit includes detailed documentation and tutorials on how to use this interface. Moreover, further new post-processing routines are added for Fermi surface plots and spectral functions (A(w)) from the elk inputs. The interface was tested by A. James and A. Hampel. However, this is the first iteration of the interface and should be used with care. Please report all bugs. List of changes: --------------- - sumk.py: added cacluation of charge density correction for elk (dm_type='elk'). - sumk_dft_tools.py: added new post-processing functions to calculate the Fermi surface and A(w) from the Elk inputs. - documentation and tutorial files amended for this interface. - added python tests for the Elk converter.
82 lines
2.3 KiB
Bash
82 lines
2.3 KiB
Bash
#!/bin/bash
|
|
|
|
#(Crude) shell script for FCSC calculations using the Elk-TRIQS setup.
|
|
|
|
#You may put job scheduler (PBS, Slurm or other) information here
|
|
#Note mpirun command lines may have to be altered for the
|
|
#scheduler used
|
|
|
|
|
|
#
|
|
#the Elk executable (may have to update path and version used)
|
|
export elk_ex="${HOME}/elk-6.2.8/src/elk"
|
|
#this variable is already linked in the $PATH in .bashrc
|
|
export triqs_ex="python"
|
|
|
|
#initial variables which can be tweeked
|
|
#max loop index - Input variable
|
|
export imax=20
|
|
#python file prefix - user's script
|
|
export triqs_name="dft_dmft_cthyb_elk"
|
|
|
|
|
|
#DFT+DMFT self-consistent cycle shell output file
|
|
export out_file="FCSC.OUT"
|
|
#elk interface tasks
|
|
export e2t_task=805
|
|
export t2e_task=808
|
|
#Master input file for the dft interface calculation.
|
|
export elk_master_file="elk_master.in"
|
|
#input elk file
|
|
export elk_infile="elk.in"
|
|
#output elk file
|
|
export elk_outfile="elk.out"
|
|
#output triqs file
|
|
export triqs_outfile="SC_DMFT.OUT"
|
|
#this variable will be used to replace the string TASK in elk_master.in
|
|
export task="TASK"
|
|
#check if master file exists
|
|
if [ ! -e "$elk_master_file" ]; then
|
|
echo "No master input file" > $out_file
|
|
exit
|
|
fi
|
|
|
|
echo " "> $elk_outfile
|
|
echo " "> $triqs_outfile
|
|
|
|
echo "Maximum number of iterations = "$imax > $out_file
|
|
echo "Number of processors used = "$NUMPROC >> $out_file
|
|
for (( i=1; i<=$imax; i++)); do
|
|
echo "SC loop "$i" of "$imax >> $out_file
|
|
echo " ">> $out_file
|
|
|
|
#copy master input to elk.in
|
|
cp $elk_master_file $elk_infile
|
|
#replace TASK string to interface task
|
|
sed -i "s/$task*/$e2t_task/" $elk_infile
|
|
#executes elk (generate projectors)
|
|
echo "SC loop "$i" of "$imax >> $elk_outfile
|
|
mpirun $elk_ex >> $elk_outfile
|
|
echo " ">> $elk_outfile
|
|
echo "Interfaced Elk to TRIQS via task "$e2t_task >> $out_file
|
|
|
|
#executes triqs
|
|
echo "SC loop "$i" of "$imax >> $triqs_outfile
|
|
mpirun $triqs_ex $triqs_name".py" >> $triqs_outfile
|
|
echo " " >> $triqs_outfile
|
|
echo "TRIQS DMFT loop(s) done " >> $out_file
|
|
|
|
#copy master input to elk.in
|
|
cp $elk_master_file $elk_infile
|
|
#replace TASK string to interface task
|
|
sed -i "s/$task*/$t2e_task/" $elk_infile
|
|
#executes elk (density update)
|
|
mpirun $elk_ex >> $elk_outfile
|
|
echo " ">> $elk_outfile
|
|
echo "Interfaced TRIQS dmft outputs into elk via task "$t2e_task >> $out_file
|
|
echo " ">> $out_file
|
|
done
|
|
#end
|
|
|
|
|