#!/usr/bin/env bash

#
SIESTA="$HOME/siesta/Obj/siesta"
WFSX2WFS="$HOME/siesta/Util/WFS/wfsx2wfs"
DENCHAR="$HOME/siesta/Util/Denchar/Src/denchar"
GRID2CUBE="$HOME/siesta/Util/Grid/grid2cube"
SURFACE="$HOME/BerkeleyGW/bin/surface.x"
AVERAGE="$HOME/BerkeleyGW/Visual/average.py"
#
cd ./3-siesta
$SIESTA < ./in &> ./out
mv ./benzene.WFSX ./WFSX
$WFSX2WFS
mv ./WFS ./benzene.WFS
$DENCHAR < ./in_denchar &> ./out_denchar
$GRID2CUBE < ./in_grid2cube_rho &> ./out_grid2cube_rho
$GRID2CUBE < ./in_grid2cube_vh &> ./out_grid2cube_vh
$GRID2CUBE < ./in_grid2cube_vt &> ./out_grid2cube_vt
$SURFACE ./surface.par &> ./surface.out
$AVERAGE ./benzene.VH.cube cube faces 0.5 0.5 0.5 &> ./velec_avg_face.out
$AVERAGE ./benzene.VT.cube cube volume &> ./vtot_avg_vol.out
cd ..
#
