Install OpenMX package version 3.9 for density functional theory Hamiltonian matrix calculation to construct datasets.

If you are using Intel MKL and Intel MPI environments, you can use the following variable definitions for makefile

CC = mpiicc -O3 -xHOST -ip -no-prec-div -qopenmp -I${MKLROOT}/include/fftw -I${MKLROOT}/include
FC = mpiifort -O3 -xHOST -ip -no-prec-div -qopenmp -I${MKLROOT}/include
LIB = ${CMPLR_ROOT}/linux/compiler/lib/intel64_lin/libiomp5.a ${MKLROOT}/lib/intel64/libmkl_blas95_lp64.a ${MKLROOT}/lib/intel64/libmkl_lapack95_lp64.a ${MKLROOT}/lib/intel64/libmkl_scalapack_lp64.a -Wl,--start-group ${MKLROOT}/lib/intel64/libmkl_intel_lp64.a ${MKLROOT}/lib/intel64/libmkl_intel_thread.a ${MKLROOT}/lib/intel64/libmkl_core.a ${MKLROOT}/lib/intel64/libmkl_blacs_intelmpi_lp64.a -Wl,--end-group ${CMPLR_ROOT}/linux/compiler/lib/intel64_lin/libifcoremt.a -lpthread -lm -ldl

Or edit the makefile yourself according to your environment to install OpenMX version 3.9.

‘overlap only’ OpenMX

A modified OpenMX package is also used to compute overlap matrices only for large-scale materials structure. Install ‘overlap only’ OpenMX according to the readme documentation in this repository.