#! /bin/bash

# install as user. cp it to /share/apps/VASP_4.6 after succesful installation.
# mandatory requirement: 

#####################
FFLAGS =  -I/share/apps/intel/Compiler/11.1/072/mkl/include/fftw -FR -lowercase -i_dynamic -assume byterecl 
MKLINCLUDE= /share/apps/intel/Compiler/11.1/072/mkl/include
MKLPATH= /share/apps/intel/Compiler/11.1/072/mkl/lib/em64t
BLAS=-L${MKLPATH} -I${MKLINCLUDE} -I${MKLINCLUDE}/em64t/lp64 -lmkl_blas95_lp64 -Wl,--start-group ${MKLPATH}/## libmkl_intel_lp64.a ${MKLPATH}/libmkl_sequential.a ${MKLPATH}/libmkl_core.a -Wl,--end-group -lpthread
LAPACK=-L${MKLPATH} -I${MKLINCLUDE} -I${MKLINCLUDE}/em64t/lp64 -lmkl_lapack95_lp64 -Wl,--start-group ${MKLPATH}/libmkl_intel_lp64.a ${MKLPATH}/libmkl_sequential.a ${MKLPATH}/libmkl_core.a -Wl,--end-group -lpthread
SCA=${MKLPATH}/libmkl_scalapack_lp64.a ${MKLPATH}/libmkl_solver_lp64_sequential.a -Wl,--start-group ${MKLPATH}/libmkl_intel_lp64.a ${MKLPATH}/libmkl_sequential.a ${MKLPATH}/libmkl_core.a ${MKLPATH}/libmkl_blacs_openmpi_lp64.a -Wl,--end-group -lpthread
#####################

mkdir ~/VASP

cd ~/VASP
mkdir pot
cd pot
wget http://10.205.18.24/configrepo/howto/customise_centos/vasp4.6/pot/potcar.Apr00.tar
tar -xvf potcar.Apr00.tar

cd ~/VASP
mkdir pot_GGA
cd pot_GGA
wget http://10.205.18.24/configrepo/howto/customise_centos/vasp4.6/pot_GGA/potcar_GGA.Apr00.tar
tar -xvf potcar_GGA.Apr00.tar

cd ~/VASP
mkdir Potentials
cd Potentials
wget http://10.205.18.24/configrepo/howto/customise_centos/vasp4.6/Potentials/potpaw_GGA.tar
wget http://10.205.18.24/configrepo/howto/customise_centos/vasp4.6/Potentials/potpaw_LDA.tar
wget http://10.205.18.24/configrepo/howto/customise_centos/vasp4.6/Potentials/potpaw_PBE.tar
wget http://10.205.18.24/configrepo/howto/customise_centos/vasp4.6/Potentials/potUSPP_GGA.tar
wget http://10.205.18.24/configrepo/howto/customise_centos/vasp4.6/Potentials/potUSPP_LDA.tar
tar -xvf potpaw_GGA.tar  
tar -xvf potpaw_LDA.tar  
tar -xvf potpaw_PBE.tar  
tar -xvf potUSPP_GGA.tar  
tar -xvf potUSPP_LDA.tar

cd ~/VASP
wget http://10.205.18.24/configrepo/howto/customise_centos/vasp4.6/bench.Hg.tar 
wget http://10.205.18.24/configrepo/howto/customise_centos/vasp4.6/benchmark.tar
wget http://10.205.18.24/configrepo/howto/customise_centos/vasp4.6/vasp.util.tar
tar -xvf bench.Hg.tar 
tar -xvf benchmark.tar 
tar -xvf vasp.util.tar

mkdir ~/VASP/src
cd ~/VASP/src
wget http://10.205.18.24/configrepo/howto/customise_centos/vasp4.6/vasp.4.lib.src.tar
tar -xvf vasp.4.lib.src.tar
cd vasp.4.lib
make 

cd ..
wget http://10.205.18.24/configrepo/howto/customise_centos/vasp4.6/vasp.4.6.src.tar
tar -xvf vasp.4.6.src.tar
cd vasp.4.6
make