quantum-espresso/GWW/examples/example01/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 gww. x to calculate"
$ECHO "the GW QP levels of CH4"

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

# required executables and pseudopotentials
BIN_LIST="pw.x pw4gww.x gww.x"
PSEUDO_LIST="C.pz-vbc.UPF H.pz-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"
$ECHO
GWW_COMMAND="$PARA_PREFIX $BIN_DIR/gww.x $PARA_POSTFIX"
$ECHO
$ECHO "  running gww.x as: $GWW_COMMAND"
$ECHO


    # self-consistent calculation
    cat > methane_scf.in << EOF
&control
    calculation = 'scf',
    restart_mode='from_scratch',
    prefix='ch4',
    tprnfor = .true.,
    pseudo_dir = '$PSEUDO_DIR/',
    outdir='$TMP_DIR/'
 /
 &system
    ibrav=  1,
    celldm(1) =15.0,
    nat=5,
    ntyp= 2,
    ecutwfc =40.0,
    nbnd=5
 /
 &electrons
    diagonalization='cg'
    mixing_beta = 0.5,
    conv_thr =  1.0d-8
 /
ATOMIC_SPECIES
 H  1.0   H.pz-vbc.UPF
 C  12.0  C.pz-vbc.UPF
ATOMIC_POSITIONS {bohr}
H        1.198204546   1.198204546   1.198204546
H       -1.198204546  -1.198204546   1.198204546
H        1.198204546  -1.198204546  -1.198204546
H       -1.198204546   1.198204546  -1.198204546
C        0.000000000   0.000000000   0.000000000
K_POINTS {gamma}
EOF
    $ECHO "  running the scf calculation for methane...\c"
    $PW_COMMAND < methane_scf.in > methane_scf.out
    check_failure $?
    $ECHO " done"

    #
    cat > methane_pw4gww.in << EOF
&inputpw4gww
    prefix='ch4'
    num_nbndv(1)=4
    num_nbnds=5
    l_truncated_coulomb=.true.
    truncation_radius=7.5d0
    numw_prod=50
    pseudo_dir = '$PSEUDO_DIR/',
    outdir='$TMP_DIR/'
/

EOF
    $ECHO "  running the pw4gww calculation for methane...\c"
    $PW4GWW_COMMAND < methane_pw4gww.in > methane_pw4gww.out
    check_failure $?
    $ECHO " done"


    #
    cat > methane_gww.in << EOF
&inputgww
ggwin%prefix='ch4'
ggwin%max_i=5,
ggwin%i_min=1
ggwin%i_max=5
ggwin%omega=20
ggwin%n=118,
ggwin%tau=11.8
ggwin%grid_freq=5
ggwin%second_grid_i=3
ggwin%second_grid_n=10
ggwin%omega_fit=20
ggwin%n_grid_fit=240
ggwin%n_fit=120,
ggwin%n_multipoles=2
ggwin%l_truncated_coulomb=.true.
ggwin%outdir='$TMP_DIR'
/

EOF
    $ECHO "  running the gww calculation for methane...\c"
    $GWW_COMMAND < methane_gww.in > methane_gww.out
    check_failure $?
    $ECHO " done"

    #copy self_energy files
    $ECHO  "copying self-energy files..\c"
    cp $TMP_DIR/ch4-im_on_im* .
    cp $TMP_DIR/ch4-re_on_im* .
    cp $TMP_DIR/ch4-bands.dat .

    # clean TMP_DIR
    $ECHO "  cleaning $TMP_DIR...\c"
    rm -rf $TMP_DIR/ch4*
    $ECHO " done"

$ECHO
$ECHO "$EXAMPLE_DIR : done"