#!/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

$ECHO
$ECHO "$EXAMPLE_DIR : starting"
$ECHO
$ECHO "This example shows how to use pw.x and ph.x to calculate phonon"
$ECHO "frequencies for Graphite using DFT-D2 (Grimme)"
$ECHO "as well as with vdW-DF, vdW-DF2 and rVV10"

# set the needed environment variables
. ../../../environment_variables

# required executables and pseudopotentials
BIN_LIST="pw.x ph.x"
PSEUDO_LIST="C.pbe-rrkjus.UPF"

$ECHO
$ECHO "  executables directory: $BIN_DIR"
$ECHO "  pseudo directory:      $PSEUDO_DIR"
$ECHO "  temporary directory:   $TMP_DIR"
$ECHO
$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 "Downloading $FILE to $PSEUDO_DIR...\c"
            $WGET $PSEUDO_DIR/$FILE $NETWORK_PSEUDO/$FILE 2> /dev/null
    fi
    if test $? != 0; then
        $ECHO
        $ECHO "ERROR: $PSEUDO_DIR/$FILE not existent or not readable"
        $ECHO "Aborting"
        exit 1
    fi
done
$ECHO " done"

# how to run executables
PW_COMMAND="$PARA_PREFIX $BIN_DIR/pw.x $PARA_POSTFIX"
PH_COMMAND="$PARA_PREFIX $BIN_DIR/ph.x $PARA_POSTFIX"

$ECHO
$ECHO "  running pw.x as: $PW_COMMAND"
$ECHO "  running ph.x as: $PH_COMMAND"
$ECHO

############# Grimme part ###################################################

# clean TMP_DIR
$ECHO "  cleaning $TMP_DIR...\c"
rm -rf $TMP_DIR/graphite*
rm -rf $TMP_DIR/_ph0/graphite*
$ECHO " done"

# self-consistent calculation
cat > graphite.scf.in << EOF
&control
   calculation = 'scf'
   restart_mode='from_scratch',
   prefix='graphite'
   pseudo_dir ='$PSEUDO_DIR'
   outdir='$TMP_DIR'
/

&system
    ibrav           = 4 
    celldm(1)       = 4.64630333
    celldm(3)       = 2.58254285
    nat             = 4 
    ntyp            = 1
    ecutwfc         = 30.0
    ecutrho         = 180.0
    vdw_corr  	    = 'DFT-D'
/

&electrons
    conv_thr        = 1.0d-12
/
ATOMIC_SPECIES
C   12.00   C.pbe-rrkjus.UPF

ATOMIC_POSITIONS (CRYSTAL)
C        0.000000000   0.000000000   0.000000000
C        0.333333333   0.666666667   0.000000000
C        0.000000000   0.000000000   0.500000000
C        0.666666667   0.333333333   0.500000000

K_POINTS automatic
4 4 2 1 1 1
EOF
$ECHO "  running the Grimme D2 scf calculation for Graphite...\c"
$PW_COMMAND < graphite.scf.in > graphite.scf.out
check_failure $?
$ECHO " done"

# phonon calculation at Gamma
cat > graphite.phG.in << EOF
phonons of graphite
 &inputph
   tr2_ph=1.0d-18,
   prefix='graphite'
   outdir='$TMP_DIR'
   amass(1)=12.0107,
   fildyn='graphiteG.dyn',
 /
0.0 0.0 0.0
EOF
$ECHO "  running the Grimme D2 phonon calculation at Gamma for Graphite...\c"
$PH_COMMAND < graphite.phG.in > graphite.phG.out
$ECHO " done"

# phonon calculation at K
cat > graphite.phK.in << EOF
phonons of graphite
 &inputph
   tr2_ph=1.0d-18,
   prefix='graphite'
   outdir='$TMP_DIR'
   amass(1)=12.0107,
   fildyn='graphiteK.dyn',
 /
0.33333333 0.57735027 0.0 
EOF
$ECHO "  running the Grimme D2 phonon calculation at K for Graphite...\c"
$PH_COMMAND < graphite.phK.in > graphite.phK.out
$ECHO " done"

################################################################


for VDWDF in "vdw-df" "vdw-df2" "rvv10" ; do

# clean TMP_DIR
$ECHO "  cleaning $TMP_DIR...\c"
rm -rf $TMP_DIR/graphite*
rm -rf $TMP_DIR/_ph0/graphite*
$ECHO " done"

# self-consistent calculation
cat > graphite.scf.in << EOF
&control
   calculation = 'scf'
   restart_mode='from_scratch',
   prefix='graphite'
   pseudo_dir ='$PSEUDO_DIR'
   outdir='$TMP_DIR'
/

&system
    ibrav           = 4 
    celldm(1)       = 4.64630333
    celldm(3)       = 2.58254285
    nat             = 4 
    ntyp            = 1
    ecutwfc         = 30.0
    ecutrho         = 180.0
    input_dft       = '$VDWDF'
/

&electrons
    conv_thr        = 1.0d-12
/
ATOMIC_SPECIES
C   12.00   C.pbe-rrkjus.UPF

ATOMIC_POSITIONS (CRYSTAL)
C        0.000000000   0.000000000   0.000000000
C        0.333333333   0.666666667   0.000000000
C        0.000000000   0.000000000   0.500000000
C        0.666666667   0.333333333   0.500000000

K_POINTS automatic
4 4 2 1 1 1
EOF
$ECHO "  running the $VDWDF scf calculation for Graphite...\c"
$PW_COMMAND < graphite.scf.in > graphite.$VDWDF.scf.out
check_failure $?
$ECHO " done"

# phonon calculation at Gamma
cat > graphite.phG.in << EOF
phonons of graphite
 &inputph
   tr2_ph=1.0d-18,
   prefix='graphite'
   outdir='$TMP_DIR'
   amass(1)=12.0107,
   fildyn='graphiteG.dyn',
 /
0.0 0.0 0.0
EOF
$ECHO "  running the $VDWDF phonon calculation at Gamma for Graphite...\c"
$PH_COMMAND < graphite.phG.in > graphite.$VDWDF.phG.out
$ECHO " done"

# phonon calculation at K
cat > graphite.phK.in << EOF
phonons of graphite
 &inputph
   tr2_ph=1.0d-18,
   prefix='graphite'
   outdir='$TMP_DIR'
   amass(1)=12.0107,
   fildyn='graphiteK.dyn',
 /
0.33333333 0.57735027 0.0 
EOF
$ECHO "  running the $VDWDF phonon calculation at K for Graphite...\c"
$PH_COMMAND < graphite.phK.in > graphite.$VDWDF.phK.out
$ECHO " done"

done

$ECHO
$ECHO "$EXAMPLE_DIR: done"
