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makefile
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DIR_EVRT:=$(shell pwd)
#===============================================================================
#===============================================================================
## Compiler? Possible values: ifort; gfortran; pgf90 (v17),mpifort
# F90 = mpifort
F90 = gfortran
# F90 = nagfor
# F90 = ifort
# F90 = pgf90
## parallel_make=1 to enable parallel make
## parallel_make=0 for fast debug make, no parallel
parallel_make=0
## Optimize? Empty: default No optimization; 0: No Optimization; 1 Optimzation
OPT = 1
#
## OpenMP? Empty: default with OpenMP; 0: No OpenMP; 1 with OpenMP
OMP = 1
#
## force the default integer (without kind) during the compillation.
## default 4: , INT=8 (for kind=8)
INT = 4
#
## Arpack? Empty: default No Arpack; 0: without Arpack; 1 with Arpack
ARPACK = 0
## CERFACS? Empty: default No CERFACS; 0: without CERFACS; 1 with CERFACS
CERFACS = 0
## Lapack/blas/mkl? Empty: default with Lapack; 0: without Lapack; 1 with Lapack
LAPACK = 1
## Quantum Model Lib (QMLib) Empty: default with QMLib; 0: without QMLib; 1 with QMLib
## Always QML=1
QML = 1
#
## extension for the "sub_system." file. Possible values: f; f90 or $(EXTFextern)
## if $(EXTFextern) is empty, the default is f
extf = $(EXTFextern)
## Some compilers (like PGF90) do not have inverse hyperbolic functions: atanh, asinh, acosh
# NVHYP = 1 : with intrinsic inverse hyperbolic functions
# NVHYP = 0 : with external inverse hyperbolic functions (without intrinsic ones)
INVHYP = 1
#
## Operating system, OS? automatic using uname:
OS=$(shell uname)
#
#===============================================================================
# External Libraries directory (QML ...)
ExternalLibDIR=Ext_Lib
#===============================================================================
#
#===============================================================================
# turn off ARPACK when using pgf90
ifeq ($(F90),pgf90)
ARPACK = 0
endif
# setup for mpifort
ifeq ($(F90),mpifort)
## MPI compiled with: gfortran or ifort
MPICORE := $(shell ompi_info | grep 'Fort compiler:' | sed 's/Fort compiler://g' | sed 's/ //g')
OMP = 0
ifeq ($(INT),8)
ARPACK = 0 ## temp here, disable ARPACK for 64-bit case
endif
endif
# obj directory
ifeq ($(F90),mpifort)
obj_dir = obj/obj_$(F90)_$(MPICORE)_$(INT)
else
obj_dir = obj/obj_$(F90)_$(INT)
endif
## turn off ARPACK
#=================================================================================
# External pot for the library: libpot.a,
# with epxort variable (POTDIRextern) or with explicit name
ExternalDIR := $(POTDIRextern)
# Example pot Bowman (new lib)
#ExternalDIR := /u/lauvergn/trav/ElVibRot-Tnum/exa_work/exa_clathrate-Bowman/H2-clathrate-PES-ompNewLib/ver1
# Valiron pot
#ExternalDIR := /Users/lauvergn/Documents/Papiers/Clathrate/Papier1-2016/Papier1-2016/Pot_Valiron/code_PES_V08
#ExternalDIR := /Users/lauvergn/git/PotV08_6D/EXEC_6D-v3
DIRLIB := -L$(ExternalDIR)
PESLIB := -lpot
# If ExternalDIR is empty, PESLIB must be empty
ifeq ($(strip $(ExternalDIR)),)
PESLIB =
DIRLIB =
endif
#===============================================================================
#
#===============================================================================
# Quantum Model Lib (ECAM)
#QMLibDIR := /Users/lauvergn/git/QuantumModelLib
QMLibDIR := $(DIR_EVRT)/$(ExternalLibDIR)/QuantumModelLib
QMLModDIR := $(QMLibDIR)/OBJ/obj_$(F90)_omp$(OMP)
QMLIB := -L$(QMLibDIR) -lQMLib_$(F90)_omp$(OMP)
QMLibDIR_full := $(QMLibDIR)/libQMLib_$(F90)_omp$(OMP).a
# dnSVM Lib
#dnSVMLibDIR := /Users/lauvergn/git/AD_dnSVM
dnSVMLibDIR := $(DIR_EVRT)/$(ExternalLibDIR)/dnSVMLib
dnSVMLIB := -L$(dnSVMLibDIR) -lAD_dnSVM
dnSVMLibDIR_full := $(dnSVMLibDIR)/libAD_dnSVM.a
AD_dnSVMModDIR := $(dnSVMLibDIR)/OBJ/obj_$(F90)_omp$(OMP)
#===============================================================================
#
#===============================================================================
# If EXTFextern is empty, extf must be empty
ifeq ($(strip $(EXTFextern)),)
extf = f
endif
#===============================================================================
#===============================================================================
# We cannot use ARPACK without lapack
ifeq ($(LAPACK),0)
ARPACK = 0
endif
#===============================================================================
#
CompC=gcc
#===============================================================================
# nag compillation (nagfor)
#===============================================================================
ifeq ($(F90),nagfor)
# for c++ preprocessing
ifeq ($(OMP),1)
CPPpre = -fpp -Drun_openMP=1
else
CPPpre = -fpp
endif
# omp management
ifeq ($(OMP),0)
OMPFLAG =
else
OMPFLAG = -openmp
endif
# opt management
ifeq ($(OPT),1)
F90FLAGS = -O4 $(OMPFLAG) -o -compatible -kind=byte -Ounroll=4 -s
else
#F90FLAGS = -O0 $(OMPFLAG) -g -C=all -mtrace=all
# -C=undefined is not compatible with: (i) -framework Accelerate or lapack lib (ii) openmp
#with -mtrace=all add information on the memmory allocation/deallocation.
# The option -C=dangling causes troubles since it is used => -C=all cannot be used.
# -gline is not compatible with openmp
ifeq ($(OMP),0)
ifeq ($(LAPACK),0)
F90FLAGS = -O0 -g -gline -kind=byte -C -C=alias -C=intovf -C=undefined
else
F90FLAGS = -O0 $(OMPFLAG) -g -gline -kind=byte -C -C=alias -C=intovf
endif
else
F90FLAGS = -O0 $(OMPFLAG) -g -kind=byte -C -C=alias -C=intovf
endif
endif
ifeq ($(LAPACK),1)
F90LIB = -framework Accelerate
else
F90LIB =
endif
ifeq ($(INT),8)
F90FLAGS := $(F90FLAGS) -i8 -Dint8=1
endif
F90_VER = $(shell $(F90) -V 3>&1 1>&2 2>&3 | head -1 )
endif
#=================================================================================
# ifort compillation v17 with mkl
#=================================================================================
ifeq ($(F90),ifort)
# for c++ preprocessing
ifeq ($(OMP),1)
CPPpre = -cpp -Drun_openMP=1
else
CPPpre = -cpp
endif
# omp management
ifeq ($(OMP),0)
OMPFLAG =
else
OMPFLAG = -qopenmp
endif
# opt management
ifeq ($(OPT),1)
F90FLAGS = -O $(OMPFLAG) -parallel -g -traceback -assume realloc_lhs
else
F90FLAGS = -O0 $(OMPFLAG) -debug -g -traceback -check all -ftrapuv -assume realloc_lhs
endif
ifeq ($(LAPACK),1)
F90LIB = -mkl -lpthread
#F90LIB = $(MKLROOT)/lib/libmkl_lapack95_ilp64.a $(MKLROOT)/lib/libmkl_core.a $(MKLROOT)/lib/libmkl_blas95_ilp64.a -lpthread
else
F90LIB = -lpthread
endif
ifeq ($(INT),8)
F90FLAGS := $(F90FLAGS) -i8 -Dint8=1
endif
MOD_FLAGS := -M$(QMLModDIR) -M$(AD_dnSVMModDIR)
F90_VER = $(shell $(F90) --version | head -1 )
endif
#=================================================================================
#=================================================================================
# pgf90 compillation
#=================================================================================
ifeq ($(F90),pgf90)
# for c++ preprocessing
ifeq ($(OMP),1)
CPPpre = -Mpreprocess -Drun_openMP=1
else
CPPpre = -Mpreprocess
endif
# omp management
ifeq ($(OMP),0)
OMPFLAG =
else
OMPFLAG = -mp=allcores
F90LIB = -lpthread
endif
# opt management
ifeq ($(OPT),1)
F90FLAGS = -O $(OMPFLAG) -fast -Mallocatable=03
else
F90FLAGS = -O0 $(OMPFLAG) -Mallocatable=03 -Mbounds -Mchkstk -g
endif
ifeq ($(LAPACK),1)
F90LIB += -lblas -llapack
else
F90LIB +=
endif
F90_VER = $(shell $(F90) --version | head -2 | tail -1 )
endif
#===============================================================================
#===============================================================================
# gfortran (osx and linux)
#ifeq ($(F90),gfortran)
#===============================================================================
ifeq ($(F90),$(filter $(F90),gfortran gfortran-8))
# for c++ preprocessing
ifeq ($(OMP),1)
CPPpre = -cpp -Drun_openMP=1
else
CPPpre = -cpp
endif
# omp management
ifeq ($(OMP),0)
OMPFLAG =
else
OMPFLAG = -fopenmp
endif
# OS management
ifeq ($(LAPACK),1)
ifeq ($(OS),Darwin) # OSX
# OSX libs (included lapack+blas)
F90LIB = -framework Accelerate
CompC = gcc
else # Linux
# linux libs
F90LIB = -llapack -lblas
#
# linux libs with mkl and with openmp
#F90LIB = -L$(MKLROOT)/lib/intel64 -lmkl_intel_lp64 -lmkl_core -lmkl_gnu_thread
# linux libs with mkl and without openmp
#F90LIB = -L$(MKLROOT)/lib/intel64 -lmkl_intel_lp64 -lmkl_core -lmkl_sequential
endif
else
F90LIB =
endif
#
# opt management
# -finit-local-zero
ifeq ($(OPT),1)
F90FLAGS = -O5 -g -fbacktrace $(OMPFLAG) -funroll-loops -ftree-vectorize -falign-loops=16
CFLAGS = -O5 -g $(OMPFLAG) -funroll-loops -ftree-vectorize -falign-loops=16
else
#F90FLAGS = -O0 -g -fbacktrace $(OMPFLAG) -fcheck=all -fwhole-file -fcheck=pointer -Wuninitialized -Wconversion -Wconversion-extra
#F90FLAGS = -O0 -g -fbacktrace $(OMPFLAG) -fcheck=all -fwhole-file -fcheck=pointer -Wuninitialized -Wunused
F90FLAGS = -O0 -g -fbacktrace $(OMPFLAG) -fcheck=all -fwhole-file -fcheck=pointer -Wuninitialized
CFLAGS = -O0 -g $(OMPFLAG) -fwhole-file -Wuninitialized
#F90FLAGS = -O0 -fbounds-check -Wuninitialized
endif
# integer kind management
ifeq ($(INT),8)
F90FLAGS := $(F90FLAGS) -fdefault-integer-8 -Dint8=1
endif
MOD_FLAGS := -I $(QMLModDIR) -I $(AD_dnSVMModDIR)
F90_VER = $(shell $(F90) --version | head -1 )
endif
#=================================================================================
#=================================================================================
# mpifort (osx and linux)
# ifeq ($(F90),mpifort)
# for gfortran core
#=================================================================================
ifeq ($(F90),mpifort)
# for c++ preprocessing
CPPpre = -cpp -Drun_MPI=1
# omp management
ifeq ($(OMP),0)
OMPFLAG =
else
$(error disable openMP when using MPI!)
endif
# OS management
ifeq ($(LAPACK),1)
ifeq ($(OS),Darwin) # OSX
# OSX libs (included lapack+blas)
F90LIB = -framework Accelerate
else # Linux
# linux libs
F90LIB = -llapack -lblas
# linux libs with mkl and without openmp
#F90LIB = -L$(MKLROOT)/lib/intel64 -lmkl_intel_lp64 -lmkl_core -lmkl_sequential
endif
else
F90LIB =
endif
#
# opt management
ifeq ($(MPICORE), gfortran)
CPPpre += -Drun_MPI_gfortran=1
ifeq ($(OPT),1)
F90FLAGS = -O5 -g -fbacktrace $(OMPFLAG) -funroll-loops -ftree-vectorize -falign-loops=16
else
#F90FLAGS = -O0 -g -fbacktrace $(OMPFLAG) -fcheck=all -fwhole-file -fcheck=pointer -Wuninitialized -Wconversion -Wconversion-extra
#F90FLAGS = -O0 -g -fbacktrace $(OMPFLAG) -fcheck=all -fwhole-file -fcheck=pointer -Wuninitialized -Wunused
F90FLAGS = -O0 -g -fbacktrace $(OMPFLAG) -fcheck=all -fwhole-file -fcheck=pointer -Wuninitialized
#F90FLAGS = -O0 -fbounds-check -Wuninitialized
endif
else
CPPpre += -Drun_MPI_ifort=1
ifeq ($(OPT),1)
F90FLAGS = -O5 -g #-check all -fpe0 -warn -traceback -debug extended
else
F90FLAGS = -O0 -g #-check all -fpe0 -warn -traceback -debug extended
endif
endif
# integer kind management
ifeq ($(INT),8)
ifeq ($(MPICORE),gfortran)
F90FLAGS += -fdefault-integer-8
else
F90FLAGS += -i8
endif
endif
endif
F90FLAGS := $(F90FLAGS) $(EXTMOD)
ifeq ($(F90),mpifort)
F90_VER = $(shell ompi_info | grep 'Open MPI:' | sed 's/ //g' )
else
F90_VER = $(shell $(F90) --version | head -1 )
endif
GIT_Branch := $(shell git status | grep "On branch")
#===============================================================================
#===============================================================================
$(info ************************************************************************)
$(info ***********OS: $(OS))
$(info ***********git: $(GIT_Branch))
$(info ***********COMPILER: $(F90))
$(info ***********OPTIMIZATION: $(OPT))
$(info ***********COMPILER VERSION: $(F90_VER))
ifeq ($(F90),mpifort)
$(info ***********COMPILED with: $(MPICORE))
endif
$(info ***********OpenMP: $(OMPFLAG))
$(info ***********Arpack: $(ARPACK))
$(info ***********CERFACS: $(CERFACS))
$(info ***********Lapack: $(LAPACK))
$(info ***********QMLib: $(QMLIB))
$(info ***********DIR of QMLib: $(QMLibDIR))
$(info ***********F90FLAGS: $(F90FLAGS))
$(info ***********F90LIB: $(F90LIB))
$(info ***********subsystem file: sub_system.$(extf))
$(info ***********DIR of potlib.a: $(ExternalDIR))
$(info ***********potLib: $(PESLIB))
$(info ***********INVHYP: $(INVHYP))
$(info ***********MOD_FLAGS: $(MOD_FLAGS))
$(info ************************************************************************)
F90_FLAGS = $(F90) $(F90FLAGS) $(MOD_FLAGS)
LYNK90 = $(F90_FLAGS)
#===============================================================================
# Arpack library
#===============================================================================
ifeq ($(ARPACK),1)
# Arpack management with the OS
ifeq ($(OS),Darwin) # OSX
#ARPACKLIB=/Users/chen/Linux/Software/ARPACK/libarpack_MAC.a
ARPACKLIB=/Users/lauvergn/trav/ARPACK/libarpack_OSX.a
else # Linux
ifeq ($(F90), mpifort)
ifeq ($(MPICORE), gfortran)
ARPACKLIB=/u/achen/Software/ARPACK/libarpack_Linux_gfortran.a
else ifeq ($(MPICORE), ifort)
ARPACKLIB=/u/achen/Software/ARPACK/libarpack_Linux_ifort.a
endif
else ifeq ($(F90), gfortran)
ARPACKLIB=/u/achen/Software/ARPACK/libarpack_Linux_gfortran.a
else ifeq ($(F90), ifort)
ARPACKLIB=/u/achen/Software/ARPACK/libarpack_Linux_ifort.a
endif
#ARPACKLIB=/usr/lib64/libarpack.a
ARPACKLIB=/userTMP/lauvergn/EVR/ARPACK_DML/libarpack_Linux.a
endif
else
ARPACKLIB =
endif
#=================================================================================
#=================================================================================
#LIBS := $(DIRLIB) $(QMLIB) $(PESLIB) $(ARPACKLIB) $(F90LIB)
LIBS := $(DIRLIB) $(QMLIB) $(dnSVMLIB) $(PESLIB) $(ARPACKLIB) $(F90LIB)
LYNKFLAGS = $(LIBS)
#=================================================================================
#=================================================================================
DIR_EVRT:=$(shell pwd)
OBJ = $(DIR_EVRT)/$(obj_dir)
TNUM_ver:=$(shell awk '/Tnum/ {print $$3}' $(DIR_EVRT)/version-EVR-T)
TANA_ver:=$(shell awk '/Tana/ {print $$3}' $(DIR_EVRT)/version-EVR-T)
EVR_ver:=$(shell awk '/EVR/ {print $$3}' $(DIR_EVRT)/version-EVR-T)
$(info ***********************************************************************)
$(info ***************** TNUM_ver: $(TNUM_ver))
$(info ***************** TANA_ver: $(TANA_ver))
$(info ****************** EVR_ver: $(EVR_ver))
$(info ***********************************************************************)
$(info ***********************************************************************)
$(info ************ run UnitTests: make UT)
$(info ********** clean UnitTests: make clean_UT)
$(info ***********************************************************************)
#
#
CPPSHELL = -D__COMPILE_DATE="\"$(shell date +"%a %e %b %Y - %H:%M:%S")\"" \
-D__COMPILE_HOST="\"$(shell hostname -s)\"" \
-D__COMPILER="'$(F90)'" \
-D__COMPILER_VER="'$(F90_VER)'" \
-D__COMPILER_OPT="'$(F90FLAGS)'" \
-D__COMPILER_LIBS="'$(F90LIB)'" \
-D__EVRTPATH="'$(DIR_EVRT)'" \
-D__EVR_VER="'$(EVR_ver)'" \
-D__TNUM_VER="'$(TNUM_ver)'" \
-D__TANA_VER="'$(TANA_ver)'"
CPPSHELL_ARPACK = -D__ARPACK="$(ARPACK)"
CPPSHELL_CERFACS = -D__CERFACS="$(CERFACS)"
CPPSHELL_INVHYP = -D__INVHYP="$(INVHYP)"
CPPSHELL_LAPACK = -D__LAPACK="$(LAPACK)"
CPPSHELL_QML = -D__QML="$(QML)"
#CPPSHELL_GIT = -D__GIT="'master'"
CPPSHELL_GIT = -D__GIT="'$(GIT_Branch)'"
#==========================================
# the different programs
# vib: make or make EVR
# Tnum: make tnum or make Tnum or make tnum-dist
# work (program): make work
#
VIBEXE = vib.exe
VIBMAIN = EVR-T
VIBDIRm = sub_main
#Variables for documentation generation
#DOCPREFIX = doc
DOCGEN = ./scripts/docgen.pl
DOCINDEXGEN = ./scripts/doc_indexgen.pl
DOCINDEXFILE = doc/reference/index.store
DOCINDEX = --index=$(DOCINDEXFILE)
REFPATH = doc/reference
HTML = $(patsubst sub_module/%.f90, $(REFPATH)/%.html, $(wildcard sub_module/*.f90))
#
#
PhysConstEXE = PhysConst.exe
PhysConstMAIN = PhysicalConstants_Main
#
KEOTESTEXE = TEST_TnumTana.exe
KEOTEST = TEST_TnumTana
#
Main_TnumTana_FDriverEXE=Main_TnumTana_FDriver.exe
Main_TnumTana_cDriverEXE=Main_TnumTana_cDriver.exe
#
TNUMEXE = Tnum90.exe
TNUMMAIN = Tnum90
#
TNUMMCTDHEXE = Tnum90_MCTDH.exe
TNUMMCTDHMAIN = Tnum90_MCTDH
#
TNUM_MiddasCppEXE = Tnum90_MidasCpp.exe
TNUM_MiddasCppMAIN = Tnum90_MidasCpp
#
GWPEXE = gauss.exe
GWPMAIN = Gauss_numlH
#
WORKEXE = work.exe
#WORKMAIN = Tnum90_AverageHessian
WORKMAIN = CurviRPH
#==========================================
EXE = $(VIBEXE) $(TNUMEXE) $(TNUMDISTEXE) $(GWPEXE) $(WORKEXE)
#==========================================
#
#Lib and its directories
DirLib = $(DIR_EVRT)/Source_Lib
DirSys = $(DirLib)/sub_system
DirMath = $(DirLib)/sub_communf90/sub_math
DirIO = $(DirLib)/sub_communf90/sub_io
DirSHTOOLS = $(DirLib)/sub_communf90/SHTOOLS
DirdnSVM = $(DirLib)/sub_dnSVM
DirnDind = $(DirLib)/sub_nDindex
DirMod = $(DirLib)/sub_module
#Physical constants, masses
DIRPhyCte = $(DIR_EVRT)/Source_PhysicalConstants
#Tnum + Tana + Coordinates
DirTNUM = $(DIR_EVRT)/Source_TnumTana_Coord
#Primitive Operators
DIRPrimOp = $(DIR_EVRT)/Source_PrimOperator
DirPot = $(DIR_EVRT)/sub_pot
#ElVibRot + Optimization + fit
DirEVR = $(DIR_EVRT)/Source_ElVibRot
DIRvib = $(DirEVR)/sub_main
DIR1 = $(DirEVR)/sub_data_initialisation
DIRba = $(DirEVR)/sub_Basis
DIRbaSG4 = $(DirEVR)/sub_Basis/sub_Basis_SG4
DIRWP = $(DirEVR)/sub_WP
DIR2 = $(DirEVR)/sub_inactive
DIR5 = $(DirEVR)/sub_active
DIROp = $(DirEVR)/sub_Operator
DIRana = $(DirEVR)/sub_analysis
DIRpropa = $(DirEVR)/sub_propagation
DIRSmolyak = $(DirEVR)/sub_Smolyak_test
DIROpt = $(DirEVR)/sub_Optimization
DIRCRP = $(DirEVR)/sub_CRP
DIRUT = $(DIR_EVRT)/UnitTests
#============================================================================
#Libs, Minimize Only list: OK
# USE mod_system
Obj_Primlib = \
$(OBJ)/sub_module_NumParameters.o $(OBJ)/sub_module_MPI.o \
$(OBJ)/sub_module_memory.o $(OBJ)/sub_module_string.o \
$(OBJ)/sub_module_memory_Pointer.o $(OBJ)/sub_module_memory_NotPointer.o \
$(OBJ)/sub_module_file.o $(OBJ)/sub_module_RW_MatVec.o $(OBJ)/mod_Frac.o \
$(OBJ)/sub_module_system.o \
$(OBJ)/sub_module_MPI_aux.o
Obj_math =\
$(OBJ)/sub_diago.o $(OBJ)/sub_trans_mat.o $(OBJ)/sub_math_util.o $(OBJ)/sub_integration.o \
$(OBJ)/sub_polyortho.o $(OBJ)/sub_function.o $(OBJ)/sub_derive.o $(OBJ)/sub_pert.o \
$(OBJ)/sub_fft.o \
$(OBJ)/Wigner3j.o
Obj_io = $(OBJ)/sub_io.o
# dnSVM, Minimize Only list: OK
# USE mod_dnSVM
Obj_dnSVM = \
$(OBJ)/sub_module_dnS.o $(OBJ)/sub_module_VecOFdnS.o $(OBJ)/sub_module_MatOFdnS.o \
$(OBJ)/sub_module_dnV.o $(OBJ)/sub_module_dnM.o $(OBJ)/sub_module_IntVM.o \
$(OBJ)/sub_module_dnSVM.o
Obj_FiniteDiff = $(OBJ)/mod_FiniteDiff.o
# nDindex, Minimize Only list: OK
# USE mod_mod_nDindex and mod_module_DInd
Obj_nDindex = $(OBJ)/sub_module_DInd.o $(OBJ)/sub_module_nDindex.o
# nDfit, Minimize Only list: OK
Obj_nDfit = $(OBJ)/sub_module_nDfit.o
Obj_lib = $(Obj_Primlib) $(Obj_math) $(Obj_io) $(Obj_dnSVM) \
$(Obj_FiniteDiff) $(Obj_nDindex) $(Obj_nDfit)
#============================================================================
#============================================================================
#Smolyak test
Obj_Smolyak_test = \
$(OBJ)/sub_Smolyak_DInd.o $(OBJ)/sub_Smolyak_ba.o $(OBJ)/sub_Smolyak_RDP.o \
$(OBJ)/sub_Smolyak_module.o $(OBJ)/sub_Smolyak_test.o
#============================================================================
#============================================================================
#Physical constant, Minimize Only list: OK
#USE mod_constant
Obj_PhyCte = $(OBJ)/sub_module_RealWithUnit.o $(OBJ)/sub_module_Atom.o $(OBJ)/sub_module_constant.o
#============================================================================
#============================================================================
#KEO objects
#
#TanaPrim objects, Minimize Only list: OK
Obj_TanaPrim = $(OBJ)/sub_module_Tana_OpEl.o \
$(OBJ)/sub_module_Tana_Op1D.o $(OBJ)/sub_module_Tana_OpnD.o \
$(OBJ)/sub_module_Tana_SumOpnD.o $(OBJ)/sub_module_Tana_VecSumOpnD.o \
$(OBJ)/sub_module_Tana_PiEulerRot.o
Obj_Coord = \
$(OBJ)/Lib_QTransfo.o \
$(OBJ)/BunchPolyTransfo.o $(OBJ)/ZmatTransfo.o $(OBJ)/QTOXanaTransfo.o $(OBJ)/CartesianTransfo.o \
$(OBJ)/OneDTransfo.o $(OBJ)/ThreeDTransfo.o $(OBJ)/TwoDTransfo.o $(OBJ)/Rot2CoordTransfo.o \
$(OBJ)/FlexibleTransfo.o $(OBJ)/GeneTransfo.o \
$(OBJ)/HyperSpheTransfo.o $(OBJ)/LinearNMTransfo.o $(OBJ)/RectilinearNM_Transfo.o \
$(OBJ)/sub_freq.o $(OBJ)/RPHTransfo.o $(OBJ)/RPHQMLTransfo.o $(OBJ)/ProjectTransfo.o \
$(OBJ)/ActiveTransfo.o $(OBJ)/Qtransfo.o \
$(OBJ)/Calc_Tab_dnQflex.o
#Minimize Only list: OK
Obj_Tnum = \
$(OBJ)/sub_module_Tnum.o $(OBJ)/sub_module_paramQ.o \
$(OBJ)/calc_f2_f1Q.o $(OBJ)/Sub_X_TO_Q_ana.o $(OBJ)/sub_dnDetGG_dnDetg.o $(OBJ)/sub_dnRho.o \
$(OBJ)/calc_dng_dnGG.o $(OBJ)/sub_export_KEO.o
#Tana objects
Obj_Tana = \
$(OBJ)/sub_module_Tana_vec_operations.o $(OBJ)/sub_module_Tana_op.o \
$(OBJ)/sub_module_Tana_Export_KEO.o \
$(OBJ)/sub_module_Tana_NumKEO.o $(OBJ)/sub_module_Tana_keo.o
#Minimize Only list: OK
Obj_TnumTana = $(OBJ)/calc_f2_f1Q_num.o $(OBJ)/sub_module_Tana_Tnum.o
#Minimize Only list: OK
Obj_Coord_KEO = $(Obj_TanaPrim) $(Obj_Coord) $(Obj_Tnum) $(Obj_Tana) $(Obj_TnumTana) $(OBJ)/sub_module_Coord_KEO.o
#============================================================================
#============================================================================
#Primitive Operators, Minimize Only list: OK
Obj_PrimOperator = \
$(OBJ)/sub_module_SimpleOp.o $(OBJ)/sub_module_OnTheFly_def.o \
$(OBJ)/mod_CAP.o $(OBJ)/mod_HStep.o\
$(OBJ)/sub_PrimOp_def.o \
$(OBJ)/sub_onthefly.o $(OBJ)/sub_PrimOp_RPH.o $(OBJ)/sub_PrimOp.o \
$(OBJ)/sub_system.o $(OBJ)/read_para.o
#============================================================================
#===========================================================
# For Tnum/Tana + Primitive Operators only
Obj_KEO_PrimOp= \
$(Obj_lib) $(Obj_PhyCte) $(OBJ)/versionEVR-T.o \
$(Obj_Coord_KEO) $(Obj_PrimOperator) $(OBJ)/Module_ForTnumTana_Driver.o $(OBJ)/TnumTana_Lib.o
#============================================================
#============================================================================
#Objects for ElVibRot
Obj_main = $(OBJ)/vib.o $(OBJ)/versionEVR-T.o $(OBJ)/cart.o \
$(OBJ)/sub_main_Optimization.o $(OBJ)/sub_main_nDfit.o
Obj_EVR-Mod = $(OBJ)/EVR-Module.o $(OBJ)/versionEVR-T.o
#Minimize Only list: sub_module_RotBasis, sub_module_basis_Grid_Param, sub_SymAbelian
#... sub_module_Basis_LTO_n,
Obj_module = \
$(OBJ)/sub_module_RotBasis.o $(OBJ)/sub_module_basis_Grid_Param.o $(OBJ)/sub_module_Basis_LTO_n.o \
$(OBJ)/sub_SymAbelian.o \
$(OBJ)/sub_module_param_SGType2.o $(OBJ)/sub_module_param_RD.o \
$(OBJ)/sub_module_basis_set_alloc.o \
$(OBJ)/sub_module_basis_RCVec_SG4.o \
$(OBJ)/sub_module_basis_BtoG_GtoB_SG4_MPI.o $(OBJ)/sub_module_basis_BtoG_GtoB_SG4.o\
$(OBJ)/sub_module_basis_BtoG_GtoB_SGType2.o \
$(OBJ)/sub_module_basis_BtoG_GtoB_MPI.o $(OBJ)/sub_module_basis_BtoG_GtoB.o \
$(OBJ)/sub_module_basis.o \
$(OBJ)/sub_module_BasisMakeGrid.o \
$(OBJ)/sub_module_poly.o $(OBJ)/sub_module_GWP.o \
$(OBJ)/sub_module_cart.o
Obj_Basis = \
$(OBJ)/sub_read_data.o \
$(OBJ)/sub_quadra_inact.o \
$(OBJ)/sub_basis_El.o \
$(OBJ)/sub_quadra_herm.o $(OBJ)/sub_quadra_laguerre.o $(OBJ)/sub_quadra_legendre.o \
$(OBJ)/sub_quadra_fourier.o $(OBJ)/sub_quadra_box.o $(OBJ)/sub_quadra_SincDVR.o $(OBJ)/sub_quadra_ft.o \
$(OBJ)/sub_quadra_Ylm.o $(OBJ)/sub_quadra_Wigner.o $(OBJ)/sub_quadra_DirProd.o \
$(OBJ)/sub_quadra_SparseBasis2n.o \
$(OBJ)/sub_SymAbelian_OF_Basis.o
Obj_WP = \
$(OBJ)/sub_module_type_ana_psi.o $(OBJ)/sub_module_param_WP0.o \
$(OBJ)/sub_module_psi_set_alloc.o \
$(OBJ)/sub_module_psi_B_TO_G.o \
$(OBJ)/sub_module_ana_psi.o $(OBJ)/sub_module_ana_psi_MPI.o \
$(OBJ)/sub_module_psi_Op.o $(OBJ)/sub_module_psi_Op_MPI.o \
$(OBJ)/sub_module_psi_io.o \
$(OBJ)/mod_psi.o
Obj_propagation = \
$(OBJ)/sub_module_field.o $(OBJ)/sub_module_ExactFact.o \
$(OBJ)/sub_module_propagation.o $(OBJ)/sub_module_propagation_MPI.o \
$(OBJ)/sub_module_propa_march_SG4.o \
$(OBJ)/sub_module_propa_march_MPI.o $(OBJ)/sub_module_propa_march.o \
$(OBJ)/sub_module_Filter.o \
$(OBJ)/sub_module_Davidson_MPI.o $(OBJ)/sub_module_Davidson.o \
$(OBJ)/sub_module_Arpack.o \
$(OBJ)/sub_propagation.o $(OBJ)/sub_Hmax_MPI.o $(OBJ)/sub_Hmax.o $(OBJ)/sub_control.o \
$(OBJ)/sub_TF_autocorr.o
ifeq ($(CERFACS),1)
# CERFACS management
Obj_CRP = $(OBJ)/sub_CRP.o $(OBJ)/CERFACS_lib.o $(OBJ)/QMRPACK_lib.o
else
Obj_CRP = $(OBJ)/sub_CRP.o $(OBJ)/QMRPACK_lib.o
endif
Obj_inactive = \
$(OBJ)/sub_HST_harm.o $(OBJ)/sub_inactive_harmo.o \
$(OBJ)/sub_changement_de_var.o $(OBJ)/sub_ana_HS.o
Obj_active = \
$(OBJ)/sub_Grid_SG4.o $(OBJ)/sub_ini_act_harm.o $(OBJ)/sub_lib_act.o \
$(OBJ)/sub_diago_H.o $(OBJ)/sub_paraRPH.o
Obj_Operator = \
$(OBJ)/sub_module_OpGrid.o $(OBJ)/sub_module_ReadOp.o $(OBJ)/sub_module_SetOp.o \
$(OBJ)/sub_OpPsi_SG4.o $(OBJ)/sub_OpPsi_SG4_MPI.o \
$(OBJ)/sub_OpPsi_MPI.o $(OBJ)/sub_OpPsi.o \
$(OBJ)/sub_MatOp.o $(OBJ)/sub_lib_Op.o \
$(OBJ)/sub_module_Op.o
Obj_analysis = \
$(OBJ)/sub_module_analysis.o $(OBJ)/sub_analyse.o \
$(OBJ)/sub_NLO.o $(OBJ)/sub_VibRot.o $(OBJ)/sub_intensity.o
Obj_Optimization = \
$(OBJ)/sub_module_SimulatedAnnealing.o $(OBJ)/sub_module_BFGS.o $(OBJ)/sub_module_Optimization.o
Obj_ini = \
$(OBJ)/ini_data.o $(OBJ)/sub_namelist.o $(OBJ)/nb_harm.o
Obj_Basis_WP_Op_propa = \
$(OBJ)/sub_Auto_Basis.o $(OBJ)/sub_quadra_SparseBasis.o
#
Obj_EVRT =\
$(Obj_lib) $(Obj_PhyCte) $(Obj_Coord_KEO) $(Obj_PrimOperator) \
$(Obj_module) $(Obj_Basis) \
$(Obj_WP) \
$(Obj_Operator) \
$(Obj_inactive) $(Obj_active) \
$(Obj_propagation) $(Obj_CRP) \
$(Obj_analysis) \
$(Obj_Basis_WP_Op_propa) \
$(Obj_Optimization) \
$(Obj_ini) $(Obj_main) \
$(Obj_Smolyak_test) \
$(LIBARPACK)
#
#===============================================
#==============================================
#ElVibRot:
#make all : EVR
.PHONY: all evr EVR libEVR libevr
evr EVR all :obj vib $(VIBEXE)
@echo "EVR OK"
libEVR libevr: obj $(OBJ)/libEVR.a
@echo "libEVR.a OK"
#============================================================================
# All tnum/Tana ...
.PHONY: Tnum_FDriver Tnum_cDriver libTnum libTnum.a keotest
.PHONY: tnum Tnum tnum-dist Tnum-dist Tnum_MCTDH Tnum_MidasCpp Midas midas
Tnum_FDriver: obj qml $(Main_TnumTana_FDriverEXE)
@echo "Main_TnumTana_FDriver OK"
Tnum_cDriver: obj qml $(Main_TnumTana_cDriverEXE)
@echo "Main_TnumTana_cDriver OK"
#
libTnum libTnum.a: obj qml $(OBJ)/libTnum.a
@echo "libTnum.a OK"
#
keotest: obj qml $(KEOTESTEXE)
@echo "TEST_TnumTana OK"
tnum Tnum tnum-dist Tnum-dist: obj qml $(TNUMEXE)
@echo "Tnum OK"
#
Tnum_MCTDH: obj qml $(TNUMMCTDHEXE)
@echo "Tnum_MCTDH OK"
#
#TNUM_MiddasCppEXE
Tnum_MidasCpp Midas midas: obj qml $(TNUM_MiddasCppEXE)
@echo "Tnum_MidasCpp OK"
#
.PHONY: Tana_test
Tana_test: Tana_test.exe
Tana_test.exe: obj qml $(Obj_lib) $(OBJ)/libTnum.a $(OBJ)/Tana_test.o
$(LYNK90) -o Tana_test.exe $(OBJ)/Tana_test.o $(OBJ)/libTnum.a $(LYNKFLAGS)
$(OBJ)/Tana_test.o: $(DirTNUM)/sub_main/Tana_test.f90
cd $(OBJ) ; $(F90_FLAGS) -c $(DirTNUM)/sub_main/Tana_test.f90
#============================================================================
# Some all programs
.PHONY: gauss GWP work
gauss GWP: obj $(GWPEXE)
@echo "GWP OK"
#
work:obj $(WORKEXE)
@echo "work OK"
#============================================================================
# Physical Constants
.PHONY: PhysConst
PhysConst: obj $(PhysConstEXE)
@echo "Physical Constants OK"
#============================================================================
# Unitary tests
.PHONY: ut UT UnitTests
ut UT UnitTests: UT_Frac UT_PhysConst UT_Tnum UT_HNO3 UT_HCN UT_HCN-WP
#
.PHONY: UT_Frac ut_frac
UT_Frac ut_frac : UnitTests_Frac.exe
@echo "---------------------------------------"
@echo "Unitary tests for the Frac module"
@./UnitTests_Frac.exe > $(DIRUT)/res_UT_Frac ; awk -f $(DIRUT)/frac.awk $(DIRUT)/res_UT_Frac
@echo "---------------------------------------"
UnitTests_Frac.exe: obj $(Obj_lib) $(OBJ)/UnitTests_Frac.o
$(LYNK90) -o UnitTests_Frac.exe $(OBJ)/UnitTests_Frac.o $(Obj_lib) $(LYNKFLAGS)
$(OBJ)/UnitTests_Frac.o: $(DIRUT)/UnitTests_Frac.f90
cd $(OBJ) ; $(F90_FLAGS) -c $(DIRUT)/UnitTests_Frac.f90
#
.PHONY: UT_PhysConst ut_physconst
UT_PhysConst ut_physconst: PhysConst
@echo "---------------------------------------"
@echo "Unitary tests for the PhysConst module"
@cd Examples/exa_PhysicalConstants ; ./run_tests > $(DIRUT)/res_UT_PhysConst ; $(DIRUT)/PhysConst.sh $(DIRUT)/res_UT_PhysConst
@echo "---------------------------------------"
#
.PHONY: UT_Tnum ut_Tnum UT_tnum ut_tnum
UT_Tnum ut_Tnum UT_tnum ut_tnum: Tnum
@echo "---------------------------------------"
@echo "Unitary tests for the Tnum"
@cd UnitTests/Tnum_UT ; ./run_tests
@echo "---------------------------------------"
#
.PHONY: UT_HNO3 ut_hno3
UT_HNO3 ut_hno3: EVR
@echo "---------------------------------------"
@echo "Unitary tests for the HNO3 ElVibRot calculations"
ifeq ($(F90),mpifort)
else
@cd UnitTests/HNO3_UT ; ./run_tests small
endif
@echo "---------------------------------------"
#
.PHONY: UT_HCN ut_hcn
UT_HCN ut_hcn: EVR
@echo "---------------------------------------"
@echo "Unitary tests for the HCN (diago) ElVibRot calculations"
ifeq ($(F90),mpifort)
@cd UnitTests/HCN_UT_MPI ; ./run_tests small
else
@cd UnitTests/HCN_UT ; ./run_tests small
endif
@echo "---------------------------------------"
#
.PHONY: UT_HCN-WP ut_hcn-wp
UT_HCN-WP ut_hcn-wp: EVR
@echo "---------------------------------------"
ifeq ($(F90),mpifort)
@echo "Unitary tests for the pyrazine (propagation) ElVibRot calculations"
@cd UnitTests/PYR-WP_UT_MPI ; ./run_tests small
else
@echo "Unitary tests for the HCN (propagation) ElVibRot calculations"
@cd UnitTests/HCN-WP_UT ; ./run_tests small
endif
@echo "---------------------------------------"
#===============================================
#===============================================
#
# QML
QMLObjDIR :=OBJ/obj_$(F90)_omp$(OMP)
QMLMODFILE= $(QMLObjDIR)/adiachannels_basis_m.mod $(QMLObjDIR)/irc_m.mod $(QMLObjDIR)/opt_m.mod $(QMLObjDIR)/model_m.mod
.PHONY: qml QML
qml QML: $(QMLibDIR) $(QMLibDIR_full)
@echo "make qml library"
$(QMLibDIR_full): $(QMLibDIR)
cd $(QMLibDIR) ; make lib
#cd $(QMLibDIR) ; make ; cp $(QMLMODFILE) $(OBJ)
$(QMLibDIR):
cd $(ExternalLibDIR) ; ./get_QML.sh
test -d $(QMLibDIR) || exit 1
.PHONY: clean_qml clean_QML
clean_qml clean_QML:
cd $(ExternalLibDIR) ; rm -rf QuantumModelLib*
#
# dnS libraries
#
dnSVMObjDIR :=OBJ/obj_$(F90)_omp$(OMP)
dnSMODFILE= $(dnSVMObjDIR)/addnsvm_m.mod $(dnSVMObjDIR)/addnsvm_dns_m.mod \
$(dnSVMObjDIR)/addnsvm_dnmat_m.mod $(dnSVMObjDIR)/addnsvm_dnpoly_m.mod
.PHONY: dns dnS
dns dnS: $(dnSVMLibDIR) $(dnSVMLibDIR_full)
@echo "make dnS library"
$(dnSVMLibDIR_full): $(dnSVMLibDIR)
@echo "make dnS library"
cd $(dnSVMLibDIR) ; make lib
#cd $(dnSVMLibDIR) ; make lib ; cp $(dnSMODFILE) $(OBJ)
$(dnSVMLibDIR):
cd $(ExternalLibDIR) ; ./get_dnSVM.sh
test -d $(dnSVMLibDIR) || exit 1
.PHONY: clean_dns clean_dnS
clean_dns clean_dnS:
cd $(ExternalLibDIR) ; rm -rf AD_dnSVM* dnSVMLib
#
##################################################################################
# obj directory
.PHONY: obj
obj:
@echo "=> obj directory: $(obj_dir)"
@mkdir -p $(obj_dir)
# vib script
.PHONY: vib
vib:
@echo "make vib script"
./scripts/make_vib.sh $(DIR_EVRT) $(F90)
chmod a+x vib
.PHONY: clean_UT
clean_UT:
@cd UnitTests ; ./clean
@echo "UnitTests cleaned"
# clean
.PHONY: clean
clean: clean_example clean_dnS clean_qml
rm -f *.lst $(OBJ)/*.o *.mod *.MOD $(OBJ)/*.mod $(OBJ)/*.MOD $(EXE) *.exe $(OBJ)/*.a vib
rm -f *.lst $(DIR_EVRT)/obj/*/*.o $(DIR_EVRT)/obj/*/*.mod $(DIR_EVRT)/obj/*/*.MOD $(EXE) *.exe $(DIR_EVRT)/obj/*/*.a vib
rm -rf *.dSYM
rm -f .DS_Store */.DS_Store */*/.DS_Store */*/*/.DS_Store
@cd sub_pot ; rm -f sub_system.f sub_system.f90
@cd Source_TnumTana_Coord/sub_operator_T ; rm -f calc_f2_f1Q.f90 Calc_Tab_dnQflex.f90 Sub_X_TO_Q_ana.f90
@echo " done remove the system dependent files (sub_system.f, calc_f2_f1Q.f90 ...) "
@cd Examples/exa_hcn-dist ; ./clean
@cd Examples/exa_TnumDriver ; ./clean
@cd Examples/exa_direct-dist ; ./clean
@cd Examples/exa_TnumTana_Coord-dist ; ./clean
@cd Examples/exa_PhysicalConstants ; ./clean
@cd UnitTests ; ./clean
@cd Examples/exa_TanaCheck ; ./clean
@cd Working_tests/exa_TnumTana-dist ; ./clean
@cd Working_tests/exa_TnumPoly-dist ; ./clean
@cd Working_tests/examples_Tana ; ./clean
@cd Working_tests/exa_hcn-test ; ./clean
@echo " done cleaning up the example directories"
@cd doc_ElVibRot-TnumTana && ./clean
@rm -f doc/reference/index.store
@echo " done cleaning up the documentation"
#===============================================
#===============================================
#
$(VIBEXE): obj $(Obj_EVRT) $(OBJ)/$(VIBMAIN).o $(QMLibDIR_full) $(dnSVMLibDIR_full)
@echo EVR-T
$(LYNK90) -o $(VIBEXE) $(Obj_EVRT) $(OBJ)/$(VIBMAIN).o $(LYNKFLAGS)
# if test $(F90) = "pgf90" ; then mv $(VIBEXE) $(VIBEXE)2 ; echo "export OMP_STACKSIZE=50M" > $(VIBEXE) ; echo $(DIR_EVRT)/$(VIBEXE)2 >> $(VIBEXE) ; chmod a+x $(VIBEXE) ; fi