#!/bin/bash
#PBS -S/bin/sh
#PBS -N sto
#PBS -l nodes=1:ppn=8
#PBS -l walltime=148:00:00
#PBS -V
#PBS -l pvmem=1500mb


cd $PBS_O_WORKDIR
NPROCS=`wc -l < $PBS_NODEFILE`

echo The master node of this job is `hostname`
echo The working directory is `echo $PBS_O_WORKDIR`
echo The node file is $PBS_NODEFILE
echo This job runs on the following nodes:
echo `cat $PBS_NODEFILE`
echo This job has allocated $NPROCS nodes

# PW environment variables --------------------------------------------
PREFIX=$HOME/soft/espresso-4.3
BIN_DIR=$PREFIX/bin
PSEUDO_DIR=$PREFIX/pseudo

# prairiefire
# module load intel64/10.1.015
# module load intel-mkl/10.0.3.020
# module load openmpi-1.4.3/intel-10.1.015.qlogic
module load openmpi-1.4.3/pgi-8.0-6.qlogic

PARA_PREFIX="mpirun -n $NPROCS -machinefile $PBS_NODEFILE"
PARA_POSTFIX="-npool 2"
PW_COMMAND="$PARA_PREFIX $BIN_DIR/pp.x $PARA_POSTFIX"
PWCOND_COMMAND="$PARA_PREFIX $BIN_DIR/pwcond.x $PARA_POSTFIX"

echo  executables directory: $BIN_DIR
echo  pseudo directory:      $PSEUDO_DIR
echo  temporary directory:   $TMP_DIR
echo  running pw.x as:     $PW_COMMAND
echo  running pwcond.x as: $PWCOND_COMMAND
if test ! -d $TMP_DIR ; then
        mkdir $TMP_DIR
fi

cat > case_rho.in << EOF
&inputpp
               outdir = '$PBS_O_WORKDIR'
               filplot='rho.out'
               plot_num=10
               emin=0.0, emax=0.6223
               spin_component =1
/
&plot
                 nfile = 1
              filepp(1)='rho.out'
              weight(1)= 1.0
              iflag    = 2
              output_format = 2
              fileout  = 'rho_z0115_up.dat'
              e1(1)=1.0, e1(2)=0.0, e1(3)=0.00 ,
              e2(1)=0.0, e2(2)=0.5, e2(3)=0.00 ,
              x0(1)=0.0, x0(2)=0.0, x0(3)=0.115,
              nx=10, ny=10
/
EOF

cat > case_rho2.in << EOF
&inputpp
               outdir = '$PBS_O_WORKDIR'
               filplot='rho.out'
               plot_num=10
               emin=0.0, emax=0.6223
               spin_component =2
/
&plot
                 nfile = 1
              filepp(1)='rho.out'
              weight(1)= 1.0
              iflag    = 2
              output_format = 2
              fileout  = 'rho_z0115_dn.dat'
              e1(1)=1.0, e1(2)=0.0, e1(3)=0.00 ,
              e2(1)=0.0, e2(2)=0.5, e2(3)=0.00 ,
              x0(1)=0.0, x0(2)=0.0, x0(3)=0.115,
              nx=10, ny=10
/
EOF

echo Running PW.x for the scf calculation ...
$PW_COMMAND < case_rho.in > case_rho.out

$PW_COMMAND < case_rho2.in > case_rho2.out