Parallel compilation of siesta & transiesta

For siesta-2.0.2, run
./configure FC=gfortran –enable-mpi
make

For siesta-3.0, run
../Src/object_setup.sh
../Src/Configure FC=gfortran –enable-mpi

Sometimes the configure script can not find the location for libraries such lapack, blas, blacs, scalapack. The path of libraries should be specified explicitly as below:

BLAS_LIBS=-lblas
LAPACK_LIBS=-llapack
BLACS_LIBS=-L/usr/lib64/openmpi/lib -lmpiblacs -lmpiblacsCinit -lmpiblacsF77init
SCALAPACK_LIBS=-L/usr/lib64/scalapack-openmpi -lscalapack

Inside the code

How to get the density matrix for siesta and transiesta? siesta finds the density matrix by diagonalizing the Hamiltonian matrix, while transiesta makes use of the Green functions technique to obtain the density matrix.