# Default precompiler options
CPP_OPTIONS = -DHOST=\"FJ-A64FX\" \
-DMPI -DMPI_BLOCK=8000 -Duse_collective \
-DscaLAPACK \
-DCACHE_SIZE=4000 \
-Davoidalloc \
-Dvasp6 \
-Dtbdyn \
-Dfock_dblbuf \
-D_OPENMP
CPP = frt -Ccpp -E $(CPP_OPTIONS) $*$(FUFFIX) > $*$(SUFFIX)
# N.B.: to cross-compile for A64FX on X86_64 replace mpifrt, frt, fcc, and FCC
# by mpifrtpx, frtpx, fccpx, and FCCpx, respectively.
FC = mpifrt -Kopenmp,simd_nouse_multiple_structures -X03
FCL = mpifrt -Kfz,openmp,simd_nouse_multiple_structures
FREE =
FFLAGS = -Koptmsg=2
OFLAG = -Kfast
OFLAG_IN = $(OFLAG)
DEBUG = -O0 -g
OFLAG_1 = -O1
OFLAG_2 = -O2
OFLAG_3 = -Kfast
OBJECTS_O1 += minimax_dependence.o elphon_common.o screened_2e.o
OBJECTS_O2 += nonl.o vdw_nl.o
# For what used to be vasp.5.lib
CPP_LIB = $(CPP)
FC_LIB = frt -Ksimd_nouse_multiple_structures
CC_LIB = fcc -Nclang
CFLAGS_LIB = -O3
FFLAGS_LIB = $(OFLAG)
FREE_LIB = $(FREE)
OBJECTS_LIB = linpack_double.o
# For the parser library
CXX_PARS = FCC -Nclang -stdlib=libc++
LLIBS = --linkstl=libc++
##
## Customize as of this point! Of course you may change the preceding
## part of this file as well if you like, but it should rarely be
## necessary ...
##
# BLAS, LAPACK, and SCALAPACK (mandatory)
LLIBS += -SSL2BLAMP -SCALAPACK
# HINT: Fujitsu maintains its own fftw fork on GitHub
# (https://github.com/fujitsu/fftw3)
FFTW ?= /path/to/your/fujitsu/fftw3
LLIBS += -L$(FFTW)/lib64 -lfftw3 -lfftw3_omp
INCS = -I$(FFTW)/include
# HDF5-support (optional but strongly recommended, and mandatory for some features)
#CPP_OPTIONS+= -DVASP_HDF5
#HDF5_ROOT ?= /path/to/your/hdf5/installation
#LLIBS += -L$(HDF5_ROOT)/lib64 -lhdf5_fortran -lhdf5
#INCS += -I$(HDF5_ROOT)/include
# For the fftlib library (recommended)
#CPP_OPTIONS+= -Dsysv
#FCL += fftlib.o
#CXX_FFTLIB = FCC -Nclang -stdlib=libc++ -fopenmp -DFFTLIB_THREADSAFE
#INCS_FFTLIB = -I./include -I$(FFTW)/include
#LIBS += fftlib
#LLIBS += -ldl
# For the VASP-2-Wannier90 interface (optional)
#CPP_OPTIONS += -DVASP2WANNIER90
#WANNIER90_ROOT ?= /path/to/your/wannier90/installation
#LLIBS += -L$(WANNIER90_ROOT)/lib64 -lwannier
# For machine learning library VASPml (experimental)
#CPP_OPTIONS += -Dlibvaspml
#CXX_ML = mpiFCC -Nclang -fopenmp
#CXXFLAGS_ML = -O3 -std=c++17 -stdlib=libc++
#INCLUDE_ML =
#FJSV_ROOT ?= /path/to/your/fujitsu/compilers/suite
#LLIBS += $(FJSV_ROOT)/lib64/libc++fs.a
# Python plugin (experimental, requires python 3.10 or newer with pybind11 and numpy packages)
#CPP_OPTIONS+= -DPLUGINS
#LLIBS += $(shell python3-config --ldflags --embed)
#CXX_FLAGS = $(shell python3 -m pybind11 --includes) -std=c++11 -stdlib=libc++
