#
# here is the shell for running DeFT
#

setenv my_directory $HOME/DeFT_2.2/examples
setenv DeFT_directory $HOME/DeFT_2.2
setenv temp_directory /scratch/tmp$$

mkdir $temp_directory
cd $temp_directory

touch $my_directory/$1.rst
touch $my_directory/$1.pts

cp $my_directory/$1.rst  old_restart
cp $my_directory/$1.pts  esppts
cp $my_directory/$1.dft  input
cp $DeFT_directory/bases bases

chmod u+w $temp_directory/*

cp $DeFT_directory/source/DeFT             DeFT

time DeFT < input >& $my_directory/$1.out

cp new_restart $my_directory/$1.rst
cp espf        $my_directory/$1.espf

touch core DeFT bases input hessian esppts espf frozen *_restart fort.*
chmod u+w core DeFT bases input hessian esppts espf frozen *_restart fort.*
rm core DeFT bases input hessian esppts espf frozen *_restart fort.*
cd
rmdir $temp_directory
