Gfortran merge

dipole.f90

@@ -1016,7 +1016,6 @@ subroutine dm_intensity_symmvec(Jval)
          write(my_fmt1,'(a,i0,a,i0,a,i0,a,i0,a)') "(/t4,a1,t6,a8,t17,a1,t19,a5,t25,a3,t35,a2,t42,a2,t50,a2,t62,a5,t85,",nclasses,&
                                    "(4x),1x,",nmodes,"(4x),3x,a2,14x,",nclasses,"(4x),1x,",nmodes,&
                                    "(4x),8x,a7,10x,a5,12x,a7,12x,a2,8x,a2,8x,a1)"
-
          !
          !write(my_fmt1,'(a)') "(/t4,a1,t6,a8,t17,a1,t19,a5)"
          !write(out,"(/t4a1,t6a8,t17a1,t19a5,t25a3,t35a1,t42a2,t50a1,t62a5,t85,<nclasses>(4x),1x,<nmodes>(4x),3x,a2,14x,<nclasses>(4x),1x,<nmodes>(4x),8x,a7,10x,a5,12x,a7,12x,a1,8x,a1,8x,a1)") 'J','Gamma <-','J','Gamma','Typ','Ef','<-','Ei','nu_if','<-','S(f<-i)','A(if)','I(f<-i)','Ni','Nf','N'

fields.f90

@@ -1955,7 +1955,6 @@ subroutine FLReadInput(NPTorder,Npolyads,Natoms,Nmodes,Jrot)
                 (job%bset(i)%periodic.eqv.job%bset(i-1)%periodic)   .and.job%bset(i)%iperiod    ==job%bset(i-1)%iperiod ) then
                 !
                 job%bset(i)%species = ispecies
-                !
             else 
                 ispecies = ispecies + 1
                 job%bset(i)%species = ispecies
@@ -4038,7 +4037,7 @@ subroutine FLReadInput(NPTorder,Npolyads,Natoms,Nmodes,Jrot)
                   !
                enddo
                !
-               call readi(i_t); extF%ifit(iterm,imu) = i_t
+               call readf(f_t); extF%ifit(iterm,imu) = int(f_t)
                call readf(f_t); extF%coef(iterm,imu) = f_t
                !
                write(my_fmt,'(a,i0,a)') "(a,",Ncoords,"i1)"
@@ -4376,7 +4375,7 @@ subroutine FLsetMolecule
     !
     trove%bonds(1:Nbonds,:) = bonds(1:Nbonds,:)
     trove%angles(1:Nangles,:) = angles(1:Nangles,:)
-    trove%dihedrals(:,:) = dihedrals(:,:)
+    trove%dihedrals(0:Ndihedrals,:) = dihedrals(0:Ndihedrals,:)
     trove%dihedtype(:) = dihedtype(:)
     !
     ! We define the coordinates 
@@ -15494,7 +15493,7 @@ subroutine fingerprintWrite
       write(chkptIO,"(i8,'   <- Jrot, rotational angular momentum')") bset%dscr(0)%range(1)
       !
       do imode = 0,trove%Nmodes
-        write(chkptIO,"(6x,i4,1x,3(a10,1x),i5,3x,a2,3x,i2,5x,i2,1x,2i4,2x,f6.1,2x,i9,1x,2f9.3,1x,i2,1x,i2,1x,a10,i9,i3,i3,i3)") &
+        write(chkptIO,"(6x,i4,1x,3(a10,1x),i5,3x,a2,3x,i2,5x,i2,1x,2i4,2x,f6.1,2x,i9,1x,2f9.3,1x,l,1x,i2,1x,a10,i9,l,l,l)") &
                       imode, bset%dscr(imode)
       enddo
       !

lapack.f90

@@ -1790,8 +1790,8 @@ subroutine dseupd_p_arpack(n,bterm,nroots,factor,maxitr_,tol,h,e)
         !
         blacs_or_mpi = 'MPI'
         !
-#endif
       !
+#endif
 
 
 !

makefile

@@ -11,36 +11,37 @@ checkin:
 pot_user = pot_ch4
 
 PLAT = _2205_i17
-###FOR  = ifort
-FOR = ifort 
-FFLAGS = -ip   -openmp -O3  -static
+FOR  = ifort
+FFLAGS =  -qopenmp -xHost -O3 -ip -g3
+#FOR = gfortran
+#FFLAGS =  -fopenmp -march=native -O3 -fcray-pointer -g3
 
 
 #ARPACK =  ~/libraries/ARPACK/libarpack_omp_64.a
 
-#LAPACK = -mkl
-LAPACK = -mkl=parallel
+LAPACK = -mkl
+#LAPACK = -L${MKLROOT}/lib/intel64 -Wl,--no-as-needed -lmkl_gf_lp64 -lmkl_sequential -lmkl_core -lpthread -lm -ldl
 
 
 LIB     =   $(LAPACK) 
 
 %.o : %.f90
-	$(FOR) -c $(FFLAGS) $<
+	$(FOR) -cpp -c $(FFLAGS) $<
 
 ###############################################################################
 
-trove.x:        trove.o accuracy.o perturbation.o fields.o symmetry.o molecules.o me_numer.o me_str.o me_bnd.o me_rot.o \
+trove.x:         trove.o accuracy.o perturbation.o fields.o symmetry.o molecules.o me_numer.o me_str.o me_bnd.o me_rot.o \
 	                 lapack.o plasma.o moltype.o refinement.o dipole.o refinement.o tran.o diag.o timer.o input.o \
-                   mol_xy.o mol_xy2.o mol_xy3.o mol_xy4.o mol_zxy2.o mol_zxy3.o mol_ch3oh.o mol_abcd.o mol_c2h4.o mol_c2h6.o \
-									          pot_xy2.o pot_xy3.o pot_xy4.o pot_zxy2.o pot_zxy3.o pot_ch3oh.o pot_abcd.o pot_c2h4.o pot_c2h6.o $(pot_user).o
+                   mol_xy.o mol_xy2.o mol_xy3.o mol_xy4.o mol_zxy2.o mol_zxy3.o mol_ch3oh.o mol_abcd.o mol_c2h4.o mol_c2h6.o mol_c3h6.o \
+									          pot_xy2.o pot_xy3.o pot_xy4.o pot_zxy2.o pot_zxy3.o pot_ch3oh.o pot_abcd.o pot_c2h4.o pot_c2h6.o pot_c3h6.o $(pot_user).o
 	$(FOR) $(FFLAGS) -o j-trove$(PLAT).x $^ $(LIB)
 
 trove.o:        accuracy.o fields.o perturbation.o symmetry.o timer.o moltype.o dipole.o refinement.o tran.o
 perturbation.o: accuracy.o molecules.o lapack.o fields.o timer.o symmetry.o diag.o plasma.o
 fields.o:       accuracy.o molecules.o lapack.o me_str.o timer.o me_numer.o input.o me_rot.o moltype.o symmetry.o me_bnd.o
 symmetry.o:     accuracy.o
-molecules.o:    accuracy.o moltype.o mol_xy.o mol_xy2.o mol_xy3.o mol_xy4.o mol_zxy2.o mol_zxy3.o mol_ch3oh.o mol_abcd.o mol_c2h4.o mol_c2h6.o \
-													 lapack.o	          pot_xy2.o pot_xy3.o mol_xy4.o pot_zxy2.o pot_zxy3.o pot_ch3oh.o pot_abcd.o pot_c2h4.o pot_c2h6.o \
+molecules.o:    accuracy.o moltype.o mol_xy.o mol_xy2.o mol_xy3.o mol_xy4.o mol_zxy2.o mol_zxy3.o mol_ch3oh.o mol_abcd.o mol_c2h4.o mol_c2h6.o mol_c3h6.o \
+													 lapack.o	          pot_xy2.o pot_xy3.o mol_xy4.o pot_zxy2.o pot_zxy3.o pot_ch3oh.o pot_abcd.o pot_c2h4.o pot_c2h6.o pot_c3h6.o \
 													 symmetry.o $(pot_user).o
 
 me_numer.o:     accuracy.o molecules.o timer.o
@@ -66,6 +67,7 @@ mol_zxy3.o:     accuracy.o moltype.o
 mol_ch3oh.o:    accuracy.o moltype.o pot_ch3oh.o
 mol_c2h4.o:	    accuracy.o moltype.o
 mol_c2h6.o:     accuracy.o moltype.o
+mol_c3h6.o:     accuracy.o moltype.o
 mol_abcd.o:     accuracy.o moltype.o pot_abcd.o
 
 pot_ch4.o:      accuracy.o moltype.o
@@ -74,10 +76,10 @@ pot_xy3.o:      accuracy.o moltype.o
 pot_xy4.o:      accuracy.o moltype.o symmetry.o
 pot_zxy2.o:     accuracy.o moltype.o
 pot_zxy3.o:     accuracy.o moltype.o
-pot_c2h6.o:     accuracy.o moltype.o
+pot_c2h6.o:     accuracy.o moltype.o mol_c2h6.o
 pot_ch3oh.o:	  accuracy.o moltype.o
 pot_c2h4.o:	    accuracy.o moltype.o
-pot_c2h6.o:     accuracy.o moltype.o
+pot_c3h6.o:     accuracy.o moltype.o
 pot_abcd.o:     accuracy.o moltype.o lapack.o
 
 clean:

perturbation.f90

@@ -9813,7 +9813,7 @@ subroutine  diagonalization_contract(jrot,gamma,dimen_s,mat,zpe,rlevel,total_roo
        !
        spur = spur*exp(-beta*mat0)
        !
-       write(out, '(/1x, a, 1x, es16.8)'), 'qpart = ', spur
+       write(out, '(/1x, a, 1x, es16.8)') 'qpart = ', spur
        !
        !mat = mat / (-planck * vellgt) * (boltz * intensity%temperature)
        !do ielem = 1, dimen_s
@@ -9826,7 +9826,7 @@ subroutine  diagonalization_contract(jrot,gamma,dimen_s,mat,zpe,rlevel,total_roo
        !
        if (gamma==sym%Nrepresen) then
           !
-          write(out, '(/1x, a, 1x, es16.8)'), 'partition function value is', job%partfunc%value
+          write(out, '(/1x, a, 1x, es16.8)') 'partition function value is', job%partfunc%value
           !
        endif 
        !
@@ -32468,7 +32468,7 @@ subroutine partfunc_matexp_taylor(dimen,m,norm_thresh,max_deg,spur_thresh,max_or
           !
           ! perform squaring
           !
-          write(out, '(/1x, a/1x, a, 1x, a)'), 'perform squaring', 'deg of 2', 'norm'
+          write(out, '(/1x, a/1x, a, 1x, a)') 'perform squaring', 'deg of 2', 'norm'
           !
           if (job%verbose>=2) call TimerStart('Partition function my mat-exp')
           !
@@ -32483,13 +32483,13 @@ subroutine partfunc_matexp_taylor(dimen,m,norm_thresh,max_deg,spur_thresh,max_or
           !
           do
                 if (deg > max_deg) then
-                      write(out, '(/1x, a, 1x, i3, 1x, a)'), 'max degree of 2', max_deg, 'is reached'
+                      write(out, '(/1x, a, 1x, i3, 1x, a)') 'max degree of 2', max_deg, 'is reached'
                       exit
                 end if
                 !
                 norm = norm / real(2**deg, kind = rk)
                 !
-                write(out, '(1x, i3, 1x, es16.8)'), deg, norm
+                write(out, '(1x, i3, 1x, es16.8)') deg, norm
                 !
                 if (abs(norm) <= norm_thresh) exit
                 deg = deg + 1
@@ -32547,14 +32547,14 @@ subroutine partfunc_matexp_taylor(dimen,m,norm_thresh,max_deg,spur_thresh,max_or
           spur   = real(dimen, kind = rk)
           spur0  = spur
           !
-          write(out, '(/1x, a/1x, a, 13x, a)'), 'compute exponential', 'ord', 'spur'
+          write(out, '(/1x, a/1x, a, 13x, a)') 'compute exponential', 'ord', 'spur'
           !
           ! loop over Taylor series
           !
           do
                 iorder = iorder + 1
                 if (iorder > max_order) then
-                      write(out, '(/1x, a, 1x, i3, 1x, a)'), 'max exp degree', max_order, 'is reached'
+                      write(out, '(/1x, a, 1x, i3, 1x, a)') 'max exp degree', max_order, 'is reached'
                       exit
                 end if
                 !
@@ -32791,7 +32791,7 @@ subroutine partfunc_matexp_taylor(dimen,m,norm_thresh,max_deg,spur_thresh,max_or
                 end do
                 !$omp end parallel do
                 !
-                write(out, '(1x, i3, 1x, es16.8)'), iorder, spur
+                write(out, '(1x, i3, 1x, es16.8)') iorder, spur
                 !
                 if (abs(spur - spur0) <= spur_thresh) exit
                 spur0 = spur
@@ -37888,8 +37888,9 @@ subroutine  calc_gvib_contr_matrix(isymcoeff,hvib)
         !
         icontr = PT%icase2icontr(isymcoeff,ideg)
         !
-        !$omp parallel do private(jcontr,energy_j,jsymcoeff,matelem,iclass,jclass,imode,imode_,jmode,jmode_,icomb,iterm,kclass,nu_i,nu_j,&
-        !$omp&         ilambda,imu,iterm_uniq,me_class0,nterms,n0,iclass_n,prod0,matelem0,n) shared(hvib) schedule(dynamic)
+        !$omp parallel do private(jcontr,energy_j,jsymcoeff,matelem,iclass,jclass,imode,imode_,jmode,jmode_,icomb,iterm,kclass, &
+        !$omp&         nu_i,nu_j,ilambda,imu,iterm_uniq,me_class0,nterms,n0,iclass_n,prod0,matelem0,n) &
+        !$omp&         shared(hvib) schedule(dynamic)
         do jcontr=1,icontr
            !
            jsymcoeff = PT%icontr2icase(jcontr,1)

refinement.f90

@@ -1244,7 +1244,7 @@ subroutine sf_fitting(Jval)
                !
                v = pot_values(i)-eps(i+en_npts)
                !
-               write (abinitunit,my_fmt_pot2),& 
+               write (abinitunit,my_fmt_pot2) & 
                       local(:,i), &
                       pot_values(i),v, &
                       eps(i+en_npts),wtall(i+en_npts) 

tran.f90

@@ -805,7 +805,8 @@ subroutine read_eigenval(njval, jval, error)
                !write(out,"(i12,1x,f12.6,1x,i6,1x,i7,2x,a3,2x,<nmodes>i3,1x,<nclasses>(1x,a3),1x,2i4,1x,a3,2x,f5.2,a3,1x,i9,1x,<nmodes>i3)") & 
                !
                write(my_fmt,'(a,i0,a,i0,a,i0,a)') &
-                     "(i12,1x,f12.6,1x,i6,1x,i7,2x,a3,2x,",nmodes,"i3,1x",nclasses,"(1x,a3),2i4,1x,a3,2x,f5.2,a3,1x,i9,1x",nmodes,"i3)"
+                     "(i12,1x,f12.6,1x,i6,1x,i7,2x,a3,2x,",nmodes,"i3,1x",nclasses,&
+                     "(1x,a3),2i4,1x,a3,2x,f5.2,a3,1x,i9,1x",nmodes,"i3)"
                !
                write(out,my_fmt) & 
                ID_,energy-intensity%ZPE,int(intensity%gns(gamma),4)*(2*J_+1),J_,sym%label(gamma),&

trove.f90

@@ -16,6 +16,7 @@ module tp_module
 
     implicit none
 
+    public ptmain
 !
 ! Defining the calculations
 !