makefile improvement for ifort19

Author: lauvergn

SRC/Model_m.f90

@@ -363,7 +363,7 @@ SUBROUTINE Init_Model(QModel,pot_name,ndim,nsurf,adiabatic,Cart_TO_Q,         &
       write(out_unitp,*) '== Compiler:         ',compiler
       write(out_unitp,*) '== Compiler version: ',compiler_ver
       write(out_unitp,*) '== Compiler options: ',compiler_opt
-      write(out_unitp,*) '== Compiler libs:     ',compiler_libs
+      write(out_unitp,*) '== Compiler libs:    ',compiler_libs
       write(out_unitp,*) '-------------------------------------------------'
       write(out_unitp,*) 'QML is under the MIT license and '
       write(out_unitp,*) '  is written by David Lauvergnat [1]'

SRC/QML/LinearHBond_m.f90

@@ -445,7 +445,10 @@ SUBROUTINE EvalPot_QML_LinearHBond(QModel,Mat_OF_PotDia,dnQ,nderiv)
       flush(out_unitp)
     END IF
 
-    PotVal_m2 = QML_dnMorse(dnY,QModel%Morse2)+QModel%Eref2
+    !PotVal_m2 = QML_dnMorse(dnY,QModel%Morse2)+QModel%Eref2 ! with ifort19 this doesn't work, it has to be split
+    PotVal_m2 = QML_dnMorse(dnY,QModel%Morse2)
+    PotVal_m2 = PotVal_m2+QModel%Eref2
+
     IF (debug .OR. print_level > 1) THEN
       write(out_unitp,*) 'PotVal_m2. y:',get_d0(dnY)
       CALL Write_dnS(PotVal_m2)

SRC/QML/Phenol_m.f90

@@ -373,16 +373,26 @@ SUBROUTINE EvalPot_QML_Phenol(QModel,Mat_OF_PotDia,dnQ,nderiv)
 
    !--------------------------------------------------------------------
    ! for V(2,2): 2d diabatic state
-   v201R = QML_dnMorse(dnR,QModel%v201) + QModel%B204
+   !v201R = QML_dnMorse(dnR,QModel%v201) + QModel%B204 ! pb with ifort19
+   v201R = QML_dnMorse(dnR,QModel%v201)
+   v201R = v201R + QModel%B204
+
    v202R = QModel%B205*exp(-QModel%B206*(dnR-QModel%B207)) + QModel%B208
+
    v20pR = v201R + v202R
+
    v20mR = v201R - v202R
+
    v20R  = HALF*(v20pR - (v20mR**TWO + QModel%X20)**HALF)
 
 
    !write(out_unitp,*) 'sigmoid:'
    v211R = QML_dnSigmoid(dnR,QModel%v211)
-   v212R = QML_dnSigmoid(dnR,QModel%v212) + QModel%B217
+   
+   !v212R = QML_dnSigmoid(dnR,QModel%v212) + QModel%B217 ! pb with ifort19
+   v212R = QML_dnSigmoid(dnR,QModel%v212)
+   v212R = v212R + QModel%B217
+
    v21pR = v211R + v212R
    v21mR = v211R - v212R
    v21R  = HALF * (v21pR + (v21mR**TWO + QModel%X21)**HALF)
@@ -423,7 +433,10 @@ SUBROUTINE EvalPot_QML_Phenol(QModel,Mat_OF_PotDia,dnQ,nderiv)
    !--------------------------------------------------------------------
    ! for V(3,3): 3d diabatic state
    !write(out_unitp,*) 'morse:'
-   v30R = QML_dnMorse(dnR,QModel%v30) + QModel%a30
+   !v30R = QML_dnMorse(dnR,QModel%v30) + QModel%a30 ! with ifort19 this doesn't work, it has to be split
+   v30R = QML_dnMorse(dnR,QModel%v30)
+   v30R = v30R + QModel%a30
+
    !CALL Write_dnMat(v30R,6)
    !write(out_unitp,*) 'sigmoid:'
    v31R = QML_dnSigmoid(dnR,QModel%v31)

makefile

@@ -29,11 +29,8 @@ ExternalLibDIR=$(QML_path)/Ext_Lib
 
 # AD_dnSVM Lib
 dnSVMLibDIR      := $(ExternalLibDIR)/dnSVMLib
-dnSVMDIRLIB      += -L$(dnSVMLibDIR)
-dnSVMLIB         := -lAD_dnSVM
 dnSVMLibDIR_full := $(dnSVMLibDIR)/libAD_dnSVM.a
-dnSVMObjDIROld   :=$(dnSVMLibDIR)/OBJ
-dnSVMObjDIRNew   :=$(dnSVMLibDIR)/OBJ/obj_$(F90)_omp$(OMP)
+dnSVMObjDIR      := $(dnSVMLibDIR)/OBJ/obj_$(F90)_omp$(OMP)
 
 #===============================================================================
 
@@ -111,6 +108,8 @@ ifeq ($(F90),nagfor)
         F90FLAGS = -O0 $(OMPFLAG) -g -C=all
       endif
    endif
+   F90FLAGS0 := $(F90FLAGS)
+   F90FLAGS += -I$(dnSVMObjDIR) # ok ?????
 
    ifeq ($(LAPACK),1)
      F90LIB = -framework Accelerate
@@ -141,9 +140,12 @@ ifeq ($(F90),ifort)
    else
       F90FLAGS = -O0 $(OMPFLAG) -check all -g -traceback
    endif
+   F90FLAGS0 := $(F90FLAGS)
+   F90FLAGS += -I$(dnSVMObjDIR)
 
    ifeq ($(LAPACK),1)
-     F90LIB += -qmkl -lpthread
+     #F90LIB += -qmkl -lpthread
+     F90LIB += -mkl -lpthread
    else
      F90LIB += -lpthread
    endif
@@ -175,6 +177,8 @@ ifeq ($(F90),pgf90)
    else
       F90FLAGS = -O0 $(OMPFLAG)      -Mallocatable=03 -Mbounds -Mchkstk -g
    endif
+   F90FLAGS0 := $(F90FLAGS)
+   F90FLAGS += -I$(dnSVMObjDIR)
 
    ifeq ($(LAPACK),1)
      F90LIB += -lblas -llapack
@@ -222,11 +226,24 @@ endif
       #F90FLAGS = -O0 -fbounds-check -Wuninitialized
       F90FLAGS = -Og $(OMPFLAG) -Wall -Wextra -Wimplicit-interface -fPIC -fmax-errors=1 -g -fcheck=all -fbacktrace
    endif
+   F90FLAGS0 := $(F90FLAGS)
+   F90FLAGS += -J$(dnSVMObjDIR)
 
    F90_VER = $(shell $(F90) --version | head -1 )
 
 endif
 
+#=================================================================================
+# Directories
+#=================================================================================
+DIR0       = $(QML_path)
+DIROBJ     = $(DIR0)/OBJ/obj$(ext_obj)
+$(shell [ -d $(DIROBJ) ] || mkdir -p $(DIROBJ))
+DIRSRC     = $(DIR0)/SRC
+DIRLib     = $(DIRSRC)/QMLLib
+DIRModel   = $(DIRSRC)/QML
+DIRAdia    = $(DIRSRC)/AdiaChannels
+DIROpt     = $(DIRSRC)/Opt
 #=================================================================================
 #=================================================================================
 $(info ***********************************************************************)
@@ -237,8 +254,6 @@ $(info ***********OPTIMIZATION: $(OPT))
 $(info ***********OpenMP:       $(OMPFLAG))
 $(info ***********Arpack:       $(ARPACK))
 $(info ***********dnSVMLibDIR:  $(dnSVMLibDIR))
-$(info ***********dnSVMLIB:     $(dnSVMLIB))
-$(info ***********dnSVMDIRLIB:  $(dnSVMDIRLIB))
 $(info ***********F90FLAGS:     $(F90FLAGS))
 $(info ***********F90LIB:       $(F90LIB))
 $(info ***********QML_ver:      $(QML_ver))
@@ -249,7 +264,7 @@ CPPSHELL_QML = -D__COMPILE_DATE="\"$(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_OPT="'$(F90FLAGS0)'" \
                -D__COMPILER_LIBS="'$(F90LIB)'" \
                -D__QMLPATH="'$(QML_path)'" \
                -D__QML_VER='"$(QML_ver)"'
@@ -271,14 +286,7 @@ ModLib     = libpot.a     #old name
 QMLibshort = QMLib$(ext_obj)
 QMLib      = lib$(QMLibshort).a
 
-DIR0       = $(QML_path)
-DIROBJ     = $(DIR0)/OBJ/obj$(ext_obj)
-$(shell [ -d $(DIROBJ) ] || mkdir -p $(DIROBJ))
-DIRSRC     = $(DIR0)/SRC
-DIRLib     = $(DIRSRC)/QMLLib
-DIRModel   = $(DIRSRC)/QML
-DIRAdia    = $(DIRSRC)/AdiaChannels
-DIROpt     = $(DIRSRC)/Opt
+
 
 LIBS := -L$(DIR0) -l$(QMLibshort) -L$(dnSVMLibDIR) -lAD_dnSVM$(ext_obj) $(F90LIB)
 
@@ -550,8 +558,6 @@ dns dnS: $(dnSVMLibDIR) $(dnSVMLibDIR_full)
 #
 $(dnSVMLibDIR_full): $(dnSVMLibDIR)
 	cd $(dnSVMLibDIR) ; export ExternalF90=$(F90) ; export ExternalOMP=$(OMP); export ExternalOPT=$(OPT) ;  make lib
-	cd $(dnSVMObjDIROld) ; cp $(dnSMODFILE) $(DIROBJ) | true
-	cd $(dnSVMObjDIRNew) ; cp $(dnSMODFILE) $(DIROBJ)
 	cp $(dnSVMLibDIR)/*.a $(DIR0)
 	@echo "make AD_dnSVM library in QML"
 #