#!/bin/bash -l

module purge

    
#...... run the scripts to extract necessary files

#module load gcc-libs
#module load python3

for d1 in 0 1 2 3 4
do
  for d2 in 0 1 2 3 4
  do
    for d3 in 0 1 2 3 4
    do

	set dir=$d1.$d2.$d3
	cd $dir

	echo 'creating the KS matirx ..'
	python3 ~/bin/ks_ham_cp2k.py
	echo 'creating the eigen-vectors/values ...'
	python3 ~/bin/wfn_gs.py
	echo 'removing garbage ..'
	rm -rf ~/bin/__py*
	rm 0
    
#...... archive
    echo '... archiving ..'
    gzip *Log tot* eigen*

    cd ..

    done
  done
done





