#!/bin/sh

# run from directory where this script is
cd `echo $0 | sed 's/\(.*\)\/.*/\1/'` # extract pathname
EXAMPLE_DIR=`pwd`

# check whether ECHO has the -e option
if test "`echo -e`" = "-e" ; then ECHO=echo ; else ECHO="echo -e" ; fi

# function to test the exit status of a job
. ../check_failure.sh

$ECHO
$ECHO "$EXAMPLE_DIR : starting"
$ECHO
$ECHO "This example shows how to use cp.x to compute the equilibrium geometry"
$ECHO "of a simple molecule, CO"

# set the needed environment variables
. ../environment_variables

# required executables and pseudopotentials
BIN_LIST="cp.x"
PSEUDO_LIST=" O.pz-rrkjus.UPF C.pz-rrkjus.UPF  "


$ECHO
$ECHO "  executables directory: $BIN_DIR"
$ECHO "  pseudo directory:      $PSEUDO_DIR"
$ECHO "  temporary directory:   $TMP_DIR"
$ECHO "  checking that needed directories and files exist...\c"

# check for directories
for DIR in "$BIN_DIR" "$PSEUDO_DIR" ; do
    if test ! -d $DIR ; then
        $ECHO
        $ECHO "ERROR: $DIR not existent or not a directory"
        $ECHO "Aborting"
        exit 1
    fi
done
for DIR in "$TMP_DIR" "$EXAMPLE_DIR/results" ; do
    if test ! -d $DIR ; then
        mkdir $DIR
    fi
done
cd $EXAMPLE_DIR/results

# check for executables
for FILE in $BIN_LIST ; do
    if test ! -x $BIN_DIR/$FILE ; then
        $ECHO
        $ECHO "ERROR: $BIN_DIR/$FILE not existent or not executable"
        $ECHO "Aborting"
        exit 1
    fi
done

# check for pseudopotentials
for FILE in $PSEUDO_LIST ; do
    if test ! -r $PSEUDO_DIR/$FILE ; then
        $ECHO
        $ECHO "ERROR: $PSEUDO_DIR/$FILE not existent or not readable"
        $ECHO "Aborting"
        exit 1
    fi
done
$ECHO " done"

# how to run executables
CP_COMMAND="$PARA_PREFIX $BIN_DIR/cp.x $PARA_POSTFIX"
$ECHO
$ECHO "  running cp.x as: $CP_COMMAND"
$ECHO

# clean TMP_DIR
$ECHO "  cleaning $TMP_DIR...\c"
rm -rf $TMP_DIR/*
$ECHO " done"

# molecular dynamics calculation
cat >  co.cp.start.in << EOF
 &control
    calculation='cp',
    restart_mode='from_scratch',
    nstep=20, iprint=20, isave=20,
    dt=5.0,
    ndr=90, ndw=91,
    pseudo_dir='$PSEUDO_DIR/',
    outdir='$TMP_DIR/',
 /
&SYSTEM
  ibrav     = 0,
  nat       = 28,
  nelec     = 140,
  ntyp      = 2,
  ecutwfc   = 24.D0,
  ecutrho   = 144.D0,
  nr1b=16, nr2b=16, nr3b=16,
  qcutz=150., q2sigma=2.0, ecfixed=16.0,
/
 &electrons
    electron_dynamics='damp', electron_damping=0.2,
    startingwfc='random', ampre=0.01,
    emass=700., emass_cutoff=3.,
 /
#&IONS
#  ion_dynamics='none',
#  ion_radius(1) = 1.0, ion_radius(2) =1.0,
#/
ATOMIC_SPECIES
O  16.00  O.pz-rrkjus.UPF
C  12.00  C.pz-rrkjus.UPF
ATOMIC_POSITIONS {angstrom}   ! #1
C      0.33780000	0.33780000	0.33780000       ! (0)
C      3.15280000	2.47720000     -0.33780000       ! (1)
C     -0.33780000	3.15280000	2.47720000
C      2.47720000      -0.33780000	3.15280000       ! (3)
C      0.33780000	0.33780000	5.96780000       ! (4)
C      3.15380000	2.47720000	5.29220000       ! (5)
C      0.33780000	5.96780000	0.33780000       ! (6)
C      2.47720000	5.29220000	3.15280000       ! (7)
C      0.33780000	5.96780000	5.96780000       ! (8)
C      5.96780000	0.33780000	0.33780000       ! (9)
C      5.29220000	3.15280000	2.47720000       ! (10)
C      5.96780000	0.33780000	5.96780000       ! (11)
C      5.96780000	5.96780000	0.33780000       ! (12)
C      5.96780000	5.96780000	5.96780000	 ! (13)
O     -0.22520000      -0.22520000     -0.22520000       ! (0)
O      2.58980000	3.04020000	0.22520000       ! (1)
O      0.22520000	2.58980000	3.04020000
O      3.04020000	0.22520000	2.58980000       ! (3)
O     -0.22520000      -0.22520000	5.40480000       ! (4)
O      2.58980000	3.04020000	5.85520000       ! (5)
O     -0.22520000	5.40480000     -0.22520000       ! (6)
O      3.04020000	5.85520000	2.58980000       ! (7)
O     -0.22520000	5.40480000	5.40480000       ! (8)
O      5.40480000      -0.22520000     -0.22520000       ! (9)
O      5.85520000	2.58980000	3.04020000       ! (10)
O      5.40480000      -0.22520000	5.40480000       ! (11)
O      5.40480000	5.40480000     -0.2252000        ! (12)
O      5.40480000	5.40480000 	5.40480000       ! (13)
CELL_PARAMETERS cubic
16.0000   0.000     0.000
0.000     16.0000   0.000
0.000     0.000     16.0000

$ECHO "  running the calculation with fixed ions...\c"
$CP_COMMAND < co.cp.start.in > co.cp.start.out
check_failure $?
$ECHO " done"
EOF
$ECHO
$ECHO "$EXAMPLE_DIR: done"