# ---------------------------------------------------------------------------
# OpenMX 4.0 makefile fragment: Intel oneAPI (icx/ifx via mpiicx/mpiifx)
# + MKL (ScaLAPACK, BLACS for Intel MPI, FFTW3 interface) + Intel MPI
# (see chapter 2, section 4)
#
# How to use:
#   1. source /opt/intel/oneapi/setvars.sh ; echo $MKLROOT
#   2. cd openmx4.0/source && cp makefile makefile.orig
#   3. In makefile, comment out (#) the ACTIVE definitions of MKLROOT, CC, FC
#      and LIB, including continuation lines that follow a trailing backslash.
#      Do NOT touch the lines "CC += -I$(LIBELPADIR)" and "FC += -I$(LIBELPADIR)".
#   4. Paste the lines below; set MKLROOT to the output of "echo $MKLROOT"
#      if oneAPI is not installed under /opt/intel/oneapi.
#   5. make clean && make install && make all
#
# Notes:
#   -xHOST       optimizes for the CPU of the build machine. On AMD CPUs use
#                -march=x86-64-v3 instead (recommended by the OpenMX manual).
#   -lmkl_blacs_intelmpi_lp64 is for Intel MPI; with Open MPI use
#                -lmkl_blacs_openmpi_lp64 (and the Open MPI wrappers).
#   The official default additionally uses -ipo (longer link time) and
#   -DLEAK_DETECT (developer memory-leak report); both are optional.
#   If MKL lives in $(MKLROOT)/lib instead of $(MKLROOT)/lib/intel64,
#   change the -L path accordingly.
# ---------------------------------------------------------------------------
MKLROOT = /opt/intel/oneapi/mkl/latest
CC  = mpiicx -O3 -xHOST -fcommon -Wno-implicit-function-declaration -qopenmp -I$(MKLROOT)/include -I$(MKLROOT)/include/fftw
FC  = mpiifx -O3 -xHOST -qopenmp
LIB = -L$(MKLROOT)/lib/intel64 -lmkl_scalapack_lp64 -lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core -lifcore -lmkl_blacs_intelmpi_lp64 -liomp5 -lpthread -lm -ldl