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makefile_iffslurm_mpi_py
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makefile_iffslurm_mpi_py
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# $^ : dependency list
# $@ : target
#----- Change options and library path according to your system ------------#
#-----------------------------------
# Compiler options and bin path |
#---------------------------------------------------------------------------|
#OPTIONS= -fpp -DMPI -mcmodel=large # for curion2
################# Possible options ##########################################
# -DSPGLIB : printout spacegroup information in the initial stages
# : if you want to use this option, please link SPGLIB
# library path properly in the "Dependencies" section below
# -DF08 : Fortran 2008 language is accepted or not
# -DMKL_SPARSE : use MKL_SPARSE library for the sparse matrix routines
# This option will save your memory 'enormously'.
# Before activate this option, make sure that the file
# mkl_spblas.f90 is exist in $(MKLPATH)/include/mkl_spblas.f90
# If this option is activated, you can use EWINDOW tag in
# your input file. See the manual for the details.
# Important note: if you want to generate python module,
# by "make tbfitpy_mod ", then you should turn of this OPTION
# -DPSPARSE : use FEAST_MPI with 4.0 version instead of MKL FEAST_SMP 2.1 version.
# This option is only available if -DMKL_SPARSE and -DMPI are activated
# For the details, please go to http://www.ecs.umass.edu/~polizzi/feast/
# NOTE: not a valid option in the current version. On developing now...
# Important note: if you want to generate python module,
# by "make tbfitpy_mod ", then you should turn off this OPTION
# -DSCALAPACK : use ScaLAPACK library for the eigenvalue parallism
# !!! WARN !!! do not use in the current version: it is upon
# developing stage now.
# MPI_USE : if "YES" MPI paralallism activation with the k-point parallization.
# IF "YES", with "make tbfit" tbfit.mpi will be compiled, and
# with "make tbfitpy_mod" tbfitpy_mod_mpi will be compiled
# In the future release, if -DSCALAPACK option is activated,
# k-point + eigenvalue parallism will be imployed (not supported now).
# Note: possible make command
# make tbfit # generate tbfit execution file
# make tbfitpy_mod # generate tbfit python module (don't use -DMKL_SPARSE, -DPSPARSE, -DSPGLIB)
# make lib # generate tbfit library libtbfit.a archiving all subroutines
#############################################################################
TBBIN=$(HOME)/code/bin
TBLIB=$(HOME)/code/lib
#####################
# MAC-INTEL COMPILE #
#####################
FC = mpiifort
#FC = mpif90
OPTIONS= -fPIC -fpp -DF08 #-DMKL_SPARSE -DSPGLIB -DPSPARSE #-DSCALAPACK
FFLAG = -O2 -heap-arrays -nogen-interfaces
MPI_USE= YES
#F90WRAP_LAPACK = --link-lapack_mkl # for ifflsurm --link-lapack , for mac --link-lapack_mkl
F90WRAP_LAPACK = --link-lapack # for ifflsurm --link-lapack , for mac --link-lapack_mkl
##########################
# LINUX-gfortran COMPILE #
##########################
#OPTIONS=
#F90 = gfortran-mp-8
#FFLAG = -cpp -O2 -ffree-line-length-256 -fmax-stack-var-size=32768
#F90WRAP_LAPACK = --link-lapack # for ifflsurm --link-lapack , for mac --link-lapack_mkl
#MPI_USE= NO
#OPTIONS= -cpp -DMPI -DF08 -DSPGLIB #-DMKL_SPARSE -DSCALAPACK
#F90 = mpif90-openmpi-mp $(OPTIONS)
#FFLAG = -O2 -ffree-line-length-512 -fmax-stack-var-size=32768
#F90WRAP_LAPACK = --link-lapack # for ifflsurm --link-lapack , for mac --link-lapack_mkl
#MPI_USE= YES
#############################
# NURION-INTEL COMPILE #
# *tested by Chongze Wang, #
# Hanyang Univ, #
# chongze@hanyang.ac.kr #
#############################
#ADDITIONAL_OPTS =-O3 -qopenmp -xCOMMON-AVX512 -align array64byte
#OPTIONS= -fpp -DMPI -DF08 -DSPGLIB
#FC = mpiifort ${ADDITIONAL_OPTS}
#F90 = mpiifort ${ADDITIONAL_OPTS}
#FFLAG = -heap-arrays -nogen-interfaces -static-intel
#F90WRAP_LAPACK = --link-lapack # for ifflsurm --link-lapack , for mac --link-lapack_mkl
#MPI_USE= YES
BIN = $(TBBIN)
LIB = $(TBLIB)
#---------------------------------------------------------------------------|
#-----------------------------------
# Dependencies: LAPACK, SPGLIB |
#---------------------------------------------------------------------------|
#SPGLIB = -L/Users/Infant/code/lib/ -lsymspg # home
#SPGLIB = ${HOME}/tbfit_fortran/LIB/spglib-1.16.2/lib/libsymspg.a # mymac
SPGLIB = /local/th1/iff003/kim/tbfit_fortran/LIB/spglib-1.16.2/lib64/libsymspg.a # iffslurm
#SPGLIB = -L/home/Infant/tbfit_fortran/LIB/spglib-master -lsymspg # curion2
MKLPATH = $(MKLROOT)
LAPACK = -L$(MKLPATH)/lib/ \
-lmkl_intel_lp64 -lmkl_sequential \
-lmkl_core -liomp5
BLAS =
INCLUDE = -I$(MKLPATH)/include
#FEAST = -L/${HOME}/tbfit_fortran/LIB/FEAST/4.0/lib/x64 -lfeast # Serial version for mac
#FEAST_MPI = -L/${HOME}/tbfit_fortran/LIB/FEAST/4.0/lib/x64 -lpfeast -lfeast # MPI version for mac
FEAST = -L/local/th1/iff003/kim/tbfit_fortran/LIB/FEAST/4.0/lib/x64 -lfeast # Serial version for iffslurm
FEAST_MPI = -L/local/th1/iff003/kim/tbfit_fortran/LIB/FEAST/4.0/lib/x64 -lpfeast -lfeast # MPI version for iffslurm
#SCALAPACK = /Users/Infant/tbfit_fortran/LIB/scalapack-2.0.2/libscalapack.a
SCALAPACK = /${HOME}/tbfit_fortran/LIB/scala_home/libscalapack.a
#---------------------------------------------------------------------------|
######################### Do not modify below ###############################
# version tag
#TBFIT_VERSION=0.5.4
TBFIT_VERSION=0.5.6
#-----------------------------------
# Objects |
#---------------------------------------------------------------------------|
MKL_SP =$(findstring -DMKL_SPARSE,$(OPTIONS))
MKL_SPARSE = mkl_spblas.o
ifeq ($(MKL_SP),-DMKL_SPARSE)
SP_MOD = mkl_spblas.o
else
SP_MOD =
endif
SCALAPACK_USE=$(findstring -DSCALAPACK,$(OPTIONS))
SPARSE_PARA=$(findstring -DPSPARSE,$(OPTIONS))
MPI_MOD= blacs_basics.o mpi_basics.o mpi_setup.o
TBFITPY= tbfitpy_mod.o
KIND_MAP= kind_map # mapping between Fortran and C types used when ' make tbfitpy_mod '
TEST = test.o
MODULE = mykind.o print_io.o directory.o $(MPI_MOD) kill.o memory.o time.o version.o $(SP_MOD) \
parameters.o set_default.o random_mod.o element_info.o read_incar.o \
orbital_wavefunction.o kronecker_prod.o phase_factor.o \
do_math.o print_matrix.o sorting.o berry_phase.o sparse_tool.o \
pikaia_module.o get_parameter.o \
reorder_band.o total_energy.o projected_band.o cost_function.o \
classify.o unfold.o ${TBFITPY}
READER = parse.o read_input.o read_param.o read_poscar.o read_kpoint.o \
read_energy.o set_weight.o get_site_number.o find_nn.o
WRITER = print_param.o plot_eigen_state.o plot_stm_image.o set_ribbon_geom.o print_energy.o \
print_wcc.o print_zak_phase.o print_berry_curvature.o replot_dos_band.o \
print_circ_dichroism.o
GET = get_tij.o get_eig.o get_dos.o get_soc.o get_param_class.o \
get_cc_param.o get_berry_curvature.o get_wcc.o get_zak_phase.o \
get_z2_invariant.o get_parity.o get_symmetry_eig.o get_hamk_sparse.o \
get_effective_ham.o e_onsite.o get_degeneracy.o get_circular_dichroism.o \
post_process.o get_unfold.o
SYMM = get_symmetry.o
SPG_INT= spglib_interface.o
FITTING_LIB= get_fit.o minpack_sub.o lmdif.o genetic_alorithm.o pso.o
LIBTOOL= ar src
ifeq ($(SCALAPACK_USE), -DSCALAPACK)
SCALAPACK_LIB= $(SCALAPACK)
SCALAPACK_OBJ= #scalapack_initialize.o
else
SCALAPACK_LIB=
SCALAPACK_OBJ=
endif
ifeq ($(SPARSE_PARA), -DPSPARSE)
FEAST_LIB= $(FEAST_MPI)
else
FEAST_LIB= $(FEAST)
endif
SPG =$(findstring -DSPGLIB,$(OPTIONS))
ifeq ($(SPG),-DSPGLIB)
SPGLIB_= $(SPGLIB)
OBJECTS= $(MODULE) tbfit.o tbpack.o $(READER) $(WRITER) $(GET) \
$(FITTING_LIB) $(SCALAPACK_OBJ) $(TEST) $(SPG_INT) $(SYMM)
OBJECTS_LIB = $(MODULE) tbpack.o $(READER) $(WRITER) $(GET) \
$(FITTING_LIB) $(SCALAPACK_OBJ) $(TEST) $(SPG_INT) $(SYMM)
else
SPGLIB_=
OBJECTS= $(MODULE) tbfit.o tbpack.o $(READER) $(WRITER) $(GET) \
$(FITTING_LIB) $(SCALAPACK_OBJ) $(TEST) $(SYMM)
OBJECTS_LIB = $(MODULE) tbpack.o $(READER) $(WRITER) $(GET) \
$(FITTING_LIB) $(SCALAPACK_OBJ) $(TEST) $(SYMM)
endif
OBJECTS_PY= print_io.o $(MPI_MOD)
ifeq ($(MPI_USE), YES)
F90 = $(FC) $(OPTIONS) -DMPI
F90FLAGS = $(FFLAG)
else
F90 = $(FC) $(OPTIONS)
F90FLAGS = $(FFLAG)
endif
#---------------------------------------------------------------------------|
#-----------------------------------
# Suffix rules |
#-----------------------------------
ifeq ($(MKL_SP),-DMKL_SPARSE)
.SUFFIXES: $(MKL_SPARSE)
$(MKL_SPARSE): $(MKLPATH)/include/mkl_spblas.f90
$(F90) $(FFLAG) -c $<
endif
.SUFFIXES: .f .f90
%.o: %.f90
$(F90) $(FFLAG) -c $<
#-----------------------------------
# Targets |
#-----------------------------------
ifeq ($(MPI_USE), YES)
tbfit.mpi: $(OBJECTS)
$(F90) -o $@ $^ $(FEAST_LIB) $(BLAS) $(LAPACK) $(SCALAPACK_LIB) $(SPGLIB_) $(INCLUDE)
cp $@ $(BIN)/tbfit.mpi
cp $@ tbfit.$(TBFIT_VERSION).mpi
if [ -d "./tbfit.versions" ]; then cp tbfit.$(TBFIT_VERSION).mpi tbfit.versions ; fi
else
tbfit.serial: $(OBJECTS)
$(F90) -o $@ $^ $(FEAST_LIB) $(BLAS) $(LAPACK) $(SCALAPACK_LIB) $(SPGLIB_) $(INCLUDE)
cp $@ $(BIN)/tbfit.serial
cp $@ tbfit.$(TBFIT_VERSION).serial
if [ -d "./tbfit.versions" ]; then cp tbfit.$(TBFIT_VERSION).serial tbfit.versions ; fi
endif
libtbfit.a: $(OBJECTS)
$(LIBTOOL) $@ $^
libtbfit_ldos.a: $(OBJECTS_LIB)
$(LIBTOOL) $@ $^
lib: $(OBJECTS)
$(LIBTOOL) libtbfit.a $^
ldos_lib: $(OBJECTS_LIB)
$(LIBTOOL) libtbfit_ldos.a $^
get_ldos: get_ldos.o $(OBJECTS_LIB)
$(F90) -o $@ $^ $(LAPACK) $(INCLUDE) $(SPGLIB_) $(INCLUDE)
mv get_ldos $(BIN)
#NOTE: --link-lapack for iffslurm
# : --link-lapack_mkl for intel Mac
ifeq ($(MPI_USE), YES)
tbfitpy_mod: $(OBJECTS)
f90wrap -v -m $@_mpi tbfitpy_mod.f90 -k $(KIND_MAP)
f2py-f90wrap --f90exec=$(FC) --fcompiler=intelem --f90flags='$(F90FLAGS)' --compiler=intelem $(F90WRAP_LAPACK) -I. $(OBJECTS) -c f90wrap_tbfitpy_mod.f90 -m _$@_mpi
cp _$@_mpi.cpython*.so $@_mpi.py $(LIB)
cp ./PYTHON_MODULE/tbfitpy_mpi.py $(LIB)
else
tbfitpy_mod: $(OBJECTS)
f90wrap -m $@ tbfitpy_mod.f90 -k $(KIND_MAP)
f2py-f90wrap --f90exec=$(FC) --fcompiler=intelem --f90flags='$(F90FLAGS)' --compiler=intelem $(F90WRAP_LAPACK) -I. $(OBJECTS) -c f90wrap_tbfitpy_mod.f90 -m _$@
cp _$@.cpython*.so $@.py $(LIB)
cp ./PYTHON_MODULE/tbfitpy_serial.py $(LIB)
endif
fl2xyz: fleur2bs.o
$(F90) -o $@ $^
cp fl2xyz $(BIN)/fl2xyz
pc2xyz: poscar2bs.o
$(F90) -o $@ $^
cp pc2xyz $(BIN)/pc2xyz
all: $(OBJECTS)
$(F90) -o tbfit $^ $(BLAS) $(LAPACK) $(SCALAPACK_LIB) $(SPGLIB_) $(INCLUDE)
$(F90) -o pc2xyz poscar2bs.f90
cp tbfit $(BIN)
cp pc2xyz $(BIN)
touch:
touch tbfit.f90
clean:
rm *.o *.mod
clean_pc2xyz:
rm $(BIN)/pc2xyz poscar2bs.o
clean_get_ldos:
rm get_ldos