Fixed gfortran compilation issues and updated makefiles to compile me…

…_numer and RWF

MAKEFILES/makefile_LINUXgfortran

@@ -22,20 +22,22 @@ LIB     =   $(LAPACK)
 
 ###############################################################################
 
-OBJ = grids.o accuracy.o lapack.o timer.o input.o diatom.o refinement.o functions.o  symmetry.o dipole.o quadrupole.o header_info.o atomic_and_nuclear_data.o  Lobatto.o
+OBJ = grids.o accuracy.o lapack.o timer.o input.o diatom.o refinement.o functions.o  symmetry.o dipole.o quadrupole.o header_info.o atomic_and_nuclear_data.o  Lobatto.o me_numer.o RWF.o
 
-diatom.o: symmetry.o functions.o input.o lapack.o Lobatto.o timer.o atomic_and_nuclear_data.o accuracy.o
+diatom.o: symmetry.o functions.o input.o lapack.o Lobatto.o timer.o atomic_and_nuclear_data.o accuracy.o me_numer.o
 dipole.o: timer.o accuracy.o diatom.o symmetry.o
 quadrupole.o: timer.o accuracy.o diatom.o symmetry.o
 duo.o: header_info.o diatom.o accuracy.o refinement.o timer.o dipole.o
 functions.o: accuracy.o timer.o
 grids.o: accuracy.o Lobatto.o
 header_info.o: accuracy.o
+me_numer.o : accuracy.o lapack.o timer.o
 lapack.o: accuracy.o timer.o
 Lobatto.o: accuracy.o timer.o
 refinement.o: timer.o accuracy.o diatom.o
 symmetry.o: accuracy.o
 timer.o: accuracy.o
+RWF.o: accuracy.o diatom.o timer.o symmetry.o lapack.o
 
 # clear internal suffix rules
 .SUFFIXES:

RWF.f90

@@ -901,7 +901,7 @@ subroutine rwf_intensity(Jval,iverbose)
                  !
                  nu = intensity%freq_window(1)+dnu*real(inu,rk)
                  !
-                 if (iverbose>=4.and.mod(inu,50)) write(out,"('nu = ',f9.2)") nu
+                 if (iverbose>=4.and.mod(inu,50)==0) write(out,"('nu = ',f9.2)") nu
                  !
                  do ilevelI = 1, nlevelsI
                    !
@@ -934,7 +934,8 @@ subroutine rwf_intensity(Jval,iverbose)
                        !
                        if (ilevelF==ilevelR) then
                          !
-                         Amat(ilevelF,ilevelR) = Amat(ilevelF,ilevelR) + nu + energyI - energyR + cmplx(0.0_rk,intensity%gamma,kind=rk) 
+                         Amat(ilevelF,ilevelR) = Amat(ilevelF,ilevelR) + nu + energyI - energyR &
+			 + cmplx(0.0_rk,intensity%gamma,kind=rk) 
                          !
                        endif
                        !
@@ -1637,7 +1638,8 @@ subroutine rwf_dvr_intensity(Jval,iverbose)
                        !
                        if (ilevelF==ilevelR) then
                          !
-                         Amat(ilevelF,ilevelR) = Amat(ilevelF,ilevelR) + nu + energyI - energyR + cmplx(0.0_rk,intensity%gamma,kind=rk) 
+                         Amat(ilevelF,ilevelR) = Amat(ilevelF,ilevelR) + nu + energyI - energyR &
+			 + cmplx(0.0_rk,intensity%gamma,kind=rk) 
                          !
                        endif
                        !

diatom.f90

@@ -6849,7 +6849,8 @@ subroutine duo_j0(iverbose_,J_list_,enerout,quantaout,nenerout)
           Ndimen = Nlambdasigmas*ngrid
           contracted(iomega)%Ndimen = Ndimen
           !
-          allocate(contracted(iomega)%vector(Ndimen,Ndimen),contracted(iomega)%energy(Ndimen),contracted(iomega)%ilevel(Ndimen),stat=alloc)
+          allocate(contracted(iomega)%vector(Ndimen,Ndimen),contracted(iomega)%energy(Ndimen),&
+		contracted(iomega)%ilevel(Ndimen),stat=alloc)
           call ArrayStart('contracted%vector',alloc,size(contracted(iomega)%vector),kind(contracted(iomega)%vector))
           call ArrayStart('contracted%energy',alloc,size(contracted(iomega)%energy),kind(contracted(iomega)%energy))
           call ArrayStart('contracted%ilevel',alloc,size(contracted(iomega)%ilevel),kind(contracted(iomega)%ilevel))

makefile

@@ -6,13 +6,10 @@ tarball:
 checkin:
 	ci -l Makefile *.f90
 
-
-#FPATH = 
-
 EXE = j-duo-v218.v1.x
 
 FOR  = ifort   # Fortran compiler 
-##FOR = gfortran  
+#FOR = gfortran  
 
 # Lorenzo Lodi  ---- meaning of some flags used by the Intel fortran compiler
 #  see (e.g.) file:https:///opt/intel/composer_xe_2011_sp1.8.273/Documentation/en_US/compiler_f/main_for/index.htm
@@ -52,36 +49,37 @@ FOR  = ifort   # Fortran compiler
 #
 ##FFLAGS = -O0 -fpe0  -fltconsistency -stand f03 -check all -warn all -traceback -fp-stack-check  # debugging options
 
-FFLAGS = -O3 -ip -openmp -mkl=parallel # -xHost -fast
-
+FFLAGS = -O3 -Qip -Qopenmp -Qmkl:parallel # -xHost -fast
+#FFLAGS = -O3
 ##FFLAGS = -C -check bounds -g  -gen-interfaces -warn interfaces  -check arg_temp_created -prof-value-profiling=all -warn all
 ##FFLAGS = -O3 -ip -openmp # no optimization -- fast compilation
 ##FFLAGS = -W -Wall -fbounds-check -pedantic-errors -std=f2003 -Wunderflow -O0 -fbacktrace -g -Wextra
 
 
 #ARPACK =  ~/libraries/ARPACK/libarpack_omp_64.a
 
-LAPACK = -mkl=parallel -static
-#LAPACK = -mkl=parallel -static
+LAPACK = -Qmkl:parallel -static
 
 LIB     =   $(LAPACK)
 
 ###############################################################################
 
-OBJ = grids.o accuracy.o lapack.o timer.o input.o diatom.o refinement.o functions.o  symmetry.o dipole.o quadrupole.o header_info.o atomic_and_nuclear_data.o  Lobatto.o
+OBJ = grids.o accuracy.o lapack.o timer.o input.o diatom.o refinement.o functions.o  symmetry.o dipole.o quadrupole.o header_info.o atomic_and_nuclear_data.o  Lobatto.o me_numer.o RWF.o
 
-diatom.o: symmetry.o functions.o input.o lapack.o Lobatto.o timer.o atomic_and_nuclear_data.o accuracy.o
+diatom.o: symmetry.o functions.o input.o lapack.o Lobatto.o timer.o atomic_and_nuclear_data.o accuracy.o me_numer.o
 dipole.o: timer.o accuracy.o diatom.o symmetry.o
 quadrupole.o: timer.o accuracy.o diatom.o symmetry.o
 duo.o: header_info.o diatom.o accuracy.o refinement.o timer.o dipole.o
 functions.o: accuracy.o timer.o
 grids.o: accuracy.o Lobatto.o
 header_info.o: accuracy.o
+me_numer.o : accuracy.o lapack.o timer.o
 lapack.o: accuracy.o timer.o
 Lobatto.o: accuracy.o timer.o
 refinement.o: timer.o accuracy.o diatom.o
 symmetry.o: accuracy.o
 timer.o: accuracy.o
+RWF.o: accuracy.o diatom.o timer.o symmetry.o lapack.o
 
 # clear internal suffix rules
 .SUFFIXES:

me_numer.f90

@@ -2565,7 +2565,8 @@ SUBROUTINE OVRLAP(BFCT,DER,EFN,OVR,OVRCRT,PSI,RH,RMIN,TMFPRM,VJ,&
   605 FORMAT(' At  J=',I3,'   E= ',F12.2,'   R(end)= R(',I5,')=',F7.4,'    FCM(',I1,')=',F12.8:/(4x,3(5x,'FCM(',I1,')=',F12.8:)))
   606 FORMAT(5X,'S0= ',1PD10.3,'   & last 4 amplitudes are',2D14.6/45x,2D14.6)
   607 FORMAT(' *** ERROR ***   At   J = ',I3,'   EFN = ',F10.2,'  have  V .GT. E  everywhere.' )
-  608 FORMAT(' *** Caution ***  For   J = ',I3,'   (EFN= ',F10.2,') .GE. (V = ',F10.2,')   at  I = ',I4,' ,so initialize with a node.')
+  608 FORMAT(' *** Caution ***  For   J = ',I3,'   (EFN= ',F10.2,') .GE. (V = ',F10.2,')   at  I = ',I4, &
+           &' ,so initialize with a node.')
 
       END subroutine OVRLAP