quantum-espresso/GWW/examples/example06/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 pw4gww.x & bse.x to calculate"
$ECHO "the excitonic state with iterative W(r,r')w_v(r)w_v'(r') scheme"

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

# required executables and pseudopotentials
BIN_LIST="pw.x pw4gww.x bse_main.x"
PSEUDO_LIST="Si.pbe-rrkj.UPF H.pbe-vbc.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 "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"
$ECHO
$ECHO "  running pw.x as: $PW_COMMAND"
$ECHO
PW4GWW_COMMAND="$PARA_PREFIX $BIN_DIR/pw4gww.x $PARA_POSTFIX"
$ECHO
$ECHO "  running pw4gww.x as: $PW4GWW_COMMAND"
$ECHO
BSE_COMMAND="$PARA_PREFIX $BIN_DIR/bse_main.x $PARA_POSTFIX"
$ECHO
$ECHO "  running bse.x as: $BSE_COMMAND"
$ECHO


    # self-consistent calculation
    cat > silane_scf.in << EOF
&control
    calculation = 'scf',
    restart_mode='from_scratch',
    prefix='SiH4',
    tprnfor = .true.,
    pseudo_dir = '$PSEUDO_DIR/',
    outdir='$TMP_DIR/'
 /
 &system
    ibrav =  1,
    celldm(1) = 20.0,
    nat = 5,
    ntyp = 2,
    ecutwfc = 40.0,
    nbnd = 8
 /
 &electrons
    diagonalization = 'cg'
    mixing_beta = 0.5,
    conv_thr = 1.0d-8
 /
ATOMIC_SPECIES
 H    1.0   H.pbe-vbc.UPF
 Si  28.0  Si.pbe-rrkj.UPF
ATOMIC_POSITIONS {angstrom}
Si       0.000000000   0.000000000   0.000000000
H        0.861290004   0.861290004   0.861290004
H       -0.861290004  -0.861290004   0.861290004
H       -0.861290004   0.861290004  -0.861290004
H        0.861290004  -0.861290004  -0.861290004
K_POINTS {gamma}
EOF
    $ECHO "  running the scf calculation for Silane...\c"
    $PW_COMMAND < silane_scf.in > silane_scf.out
    check_failure $?
    $ECHO " done"

    #
    cat > silane_pw4gww.in << EOF
&inputpw4gww
    prefix='SiH4'
    num_nbndv(1)=4
    num_nbnds=8
    l_truncated_coulomb=.true.
    truncation_radius=10.d0
    !numw_prod=50
    l_bse=.true.
    l_no_GW_just_screening=.true.
    l_no_GW_bare_coulomb=.false.
    no_GW_cg_maxit = 10
    no_GW_cg_threshold = 5.D-7
    pseudo_dir = '$PSEUDO_DIR/',
    outdir='$TMP_DIR/'
/

EOF
    $ECHO "  running the pw4gww calculation for silane...\c"
    $PW4GWW_COMMAND < silane_pw4gww.in > silane_pw4gww.out
    check_failure $?
    $ECHO " done"

    cat > $TMP_DIR/SiH4-bands.dat << EOF
       5
       1
    1 -16.61249 -20.44779 -20.21290 -25.31691
    2  -9.11165 -13.67612 -13.59143 -14.42309
    3  -9.11165 -13.67021 -13.58364 -14.42309
    4  -9.11165 -13.67111 -13.58495 -14.42309
    5  -0.56519   0.21252   0.21196   0.90046
EOF
    #
    cat > silane_bse.in << EOF
&inputbse
    prefix='SiH4'
    outdir='$TMP_DIR/'
    num_nbndv(1)=4
    numw_prod=50
    n_eig=1
    l_truncated_coulomb=.true.
    truncation_radius=10.d0
    lambda=1.d0
    eps=1.d-4
    eps_eig=1.d-5
    lm_delta=2.d0
    l_scissor=.false.
    qpe_imin=1
    qpe_imax=5
    scissor=0.0d0
    dual_bse=1.d0
    l_read_www=.true.
    l_contraction=.false.
/
EOF
    $ECHO "  running the bse calculation for Silane...\c"
    $BSE_COMMAND < silane_bse.in > silane_bse.out
    check_failure $?
    $ECHO " done"

    # clean TMP_DIR
    $ECHO "  cleaning $TMP_DIR...\c"
    rm -rf $TMP_DIR/SiH4*
    $ECHO " done"

$ECHO
$ECHO "$EXAMPLE_DIR : done"