quantum-espresso/KCW/examples/example02/run_example

#!/bin/sh

# run from directory where this script is
cd `dirname $0`
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, kcw.x"
$ECHO "to calculate the KI electronic structure of the H2O molecule. "

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

# required executables and pseudopotentials
BIN_LIST="pw.x kcw.x"
PSEUDO_LIST="H.upf  O.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
$ECHO " done"

#Overwrite NETWORK_PSEUDO
NETWORK_PSEUDO="https://raw.githubusercontent.com/epfl-theos/koopmans/master/src/koopmans/pseudopotentials/pseudo_dojo_standard_v0.4.1/lda"

# check for pseudopotentials
$ECHO "  checking that pseudopotentials files exist      ...\c"
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 $PARA_POSTFIX"
KCW_COMMAND="$PARA_PREFIX $BIN_DIR/kcw.x $PARA_POSTFIX"
KCW_COMMAND_noPOSTFIX="$PARA_PREFIX $BIN_DIR/kcw.x"
$ECHO
$ECHO "  running pw.x as:   $PW_COMMAND"
$ECHO "  running kcw.x as:   $KCW_COMMAND_noPOSTFIX"
$ECHO

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

PREFIX='h2o'

# self-consistent calculation
cat > $PREFIX.scf.in << EOF
&CONTROL
  calculation='scf'
  restart_mode='from_scratch',
  prefix='$PREFIX'
  outdir='$TMP_DIR/'
  pseudo_dir = '$PSEUDO_DIR/'
  verbosity='high'
 /
&SYSTEM
  ecutwfc =   45.0
  ibrav = 0
  nat = 3
  nspin = 2
  ntyp = 2
  nbnd = 8
  assume_isolated='mt'
  tot_magnetization = 0.0
/
&ELECTRONS
  diagonalization='david'
  mixing_mode = 'plain'
  mixing_beta = 0.7
  conv_thr =  0.5d-12
/
ATOMIC_SPECIES
H 1 H.upf
O 1 O.upf

ATOMIC_POSITIONS angstrom
O 6.7571 6.0000 5.9023166667
H 7.5142 6.0000 6.4884166667
H 6.0000 6.0000 6.4884166667

CELL_PARAMETERS angstrom
9.5142 0.0 0.0
0.0 8.0 0.0
0.0 0.0 8.5861

K_POINTS automatic
1 1 1 0 0 0
EOF
$ECHO "  Running the SCF calculation for $PREFIX...\c"
$PW_COMMAND < $PREFIX.scf.in > $PREFIX.scf.out
$ECHO " done"

cat > $PREFIX.kcw-wann2kcw.in << EOF
W2K h2o
&control
  prefix='$PREFIX'
  outdir='$TMP_DIR/'
  kcw_iverbosity = 2
  kcw_at_ks=.true.
  read_unitary_matrix = .false.
  calculation = 'wann2kcw'
  mp1 = 1
  mp2 = 1
  mp3 = 1
/
EOF

$ECHO "  Running the interface to KCW for $PREFIX...\c"
$KCW_COMMAND_noPOSTFIX -in $PREFIX.kcw-wann2kcw.in > $PREFIX.kcw-wann2kcw.out
$ECHO " done"



cat > $PREFIX.kcw-screen.in << EOF
KCW h2o screen
&control
  prefix='$PREFIX'
  outdir='$TMP_DIR/'
  kcw_iverbosity = 2
  kcw_at_ks=.true.
  read_unitary_matrix = .false.
  assume_isolated = 'mt'
  calculation = 'screen'
  lrpa =.false.
  mp1 = 1
  mp2 = 1
  mp3 = 1
/
&screen
  tr2    =1.0d-18
  nmix   = 4
  niter  = 33
 /
EOF

$ECHO "  Running the screening parameter calculation for $PREFIX...\c"
$KCW_COMMAND_noPOSTFIX -in $PREFIX.kcw-screen.in > $PREFIX.kcw-screen.out
$ECHO " done"

cat > $PREFIX.kcw-ham.in << EOF
KCW H2O KI hamiltonian
&control
  prefix='$PREFIX'
  outdir='$TMP_DIR'
  kcw_iverbosity = 1
  kcw_at_ks=.true.
  homo_only = .false.
  read_unitary_matrix = .false.
  assume_isolated = 'mt'
  calculation = 'ham'
  lrpa =.false.
  mp1 = 1
  mp2 = 1
  mp3 = 1
/
&ham
  do_bands = .false.
  use_ws_distance = .false.
  write_hr = .true.
/
EOF

$ECHO "  Running the KI hamiltonian calculation for $PREFIX...\c"
$KCW_COMMAND_noPOSTFIX -in $PREFIX.kcw-ham.in > $PREFIX.kcw-ham.out
$ECHO " done"