added check for krot when forming rotational basis to reduce its size

fields.f90

@@ -664,6 +664,7 @@ subroutine FLReadInput(NPTorder,Npolyads,Natoms,Nmodes,Jrot)
    !
    logical :: eof,zmat_defined,basis_defined,equil_defined,pot_defined,symmetry_defined,extF_defined,refer_defined,chk_defined
    logical :: kinetic_defined,pot_form_compact = .false.,extF_form_compact = .false.
+   logical :: krot_defined = .false.
    character(len=cl) :: Molecule,pot_coeff_type,exfF_coeff_type,chk_type,controlstep
    character(len=wl) :: w,ioname,w_t
    real(rk)    :: lfact,f_t, func_coef
@@ -2015,6 +2016,7 @@ subroutine FLReadInput(NPTorder,Npolyads,Natoms,Nmodes,Jrot)
                 ! we use range(1) to store the Jrot value 
                 !
                 job%bset(imode)%range(1) = Jrot
+                job%bset(imode)%range(2) = Jrot
                 !
               case("KROT","K")
                 !
@@ -2025,13 +2027,12 @@ subroutine FLReadInput(NPTorder,Npolyads,Natoms,Nmodes,Jrot)
                 job%bset(imode)%range(2) = i_t
                 trove%krot = i_t
                 if (trove%kmax==0) trove%kmax = i_t
+                krot_defined = .true.
                 !
               case("KMAX")
                 !
                 call readi(i_t)
                 !
-                ! we use range(1) to store the Jrot value 
-                !
                 trove%kmax = i_t
                 !
               case("OVRLP","DVRPOINTS","DPOINTS")
@@ -3210,6 +3211,8 @@ subroutine FLReadInput(NPTorder,Npolyads,Natoms,Nmodes,Jrot)
                call readi(Jrot)
                job%bset(0)%range(1) = Jrot
                !
+               if (.not.krot_defined) job%bset(0)%range(2) = Jrot
+               !
              case("4")
                !
                call readi(intensity%j(1))
@@ -4810,6 +4813,11 @@ subroutine FLReadInput(NPTorder,Npolyads,Natoms,Nmodes,Jrot)
    if (trim(trove%symmetry)=='C2VN'.and.sym%N<job%bset(0)%range(2)) then
       write (out,"('FLinput: The C2VN number',i5,' must be defined and equal to (or <) krot',i5)") sym%N,job%bset(0)%range(2)
       stop 'FLinput - The C2VN number is undefined or too small'
+   endif
+   !
+   if (trim(trove%symmetry)=='CSN'.and.sym%N<job%bset(0)%range(2)) then
+      write (out,"('FLinput: The CSN number',i5,' must be defined and equal to (or <) krot',i5)") sym%N,job%bset(0)%range(2)
+      stop 'FLinput - The C2VN number is undefined or too small'
    endif
     !
    if (.not.refer_defined) then 
@@ -16747,6 +16755,13 @@ subroutine fingerprintRead
         if (bs_%range(2)/=job%bset(imode)%range(2)) then
           write (out,"('fingerprintRead:  parameters mismatch for  ',i9,'th mode:')") imode
           write (out,"('range2 (stored) /=  range (given)  : ',2i8)") bs_%range(2),job%bset(imode)%range(2)
+          !
+          ! 
+          if (imode==0) then 
+             write(out,"('** For now we allow the rotational basis range(2) to deviate from chk**')")
+             write(out,"('** in order not to break chk from older calculations. **')")
+             cycle 
+          endif
           stop 'fingerprintRead - parameters mismatch:range'
         end if
         !

perturbation.f90

@@ -4841,7 +4841,7 @@ subroutine PT_conctracted_rotational_bset(j)
     !type(FLbasissetT),intent(in)  :: bs(0:PT%Nmodes) ! Basis set specifications: range and type
 
     integer(ik)         :: dimen,nroots,ideg,ndeg,nu(0:PT%Nmodes),alloc,iroot,icount,k0,i
-    integer(ik)         :: irepr,tau0,Ncount
+    integer(ik)         :: irepr,tau0,Ncount,kmax
     real(rk)            :: zpe
     integer(ik),allocatable   :: count_index(:,:)
     real(rk),allocatable      :: eigenvects(:,:)
@@ -4850,19 +4850,6 @@ subroutine PT_conctracted_rotational_bset(j)
     real(ark)          :: MaxEigenvects
     !
     integer(ik)        :: isym,Ntotal(sym%Nrepresen),ilarge_coeff
-    !type(MOrepres_arkT),pointer   :: irr(:)
-
-    !integer(ik)        :: ibstype,Nclasses,imode,i,iclasses,dimen,alloc,npoints,io_slot,pshift
-    !integer(ik)        :: v,bs_size,ilevel,k,ipol,ib,i_eq(PT%Nmodes),Nirr(sym%Nrepresen)
-    !integer(ik)        :: ipoint_t,iclass,charact(sym%Noper),irepr,iroot,Npar,gamma,info,jlevel
-    !character(len=cl)  :: unitfname ,char_,diag_
-    !real(ark)          :: f_value,f_prim,f_t
-    !integer(ik)        :: nroots,jrot,icount,ideg,kdeg,ndeg,Ncount,tau0,k0,ioper
-    !integer(ik)        :: jpoint,jdeg,im1,im2,level_degen,Nelem,ielem,jroot
-    !type(PTlevelT),pointer    ::  cf
-    !integer(ik),parameter    ::  mpoints = 100
-    !logical                  ::  reduced_model
-
     !
     ! The contracted basis set field has to be allocated before this stage:
     !
@@ -4901,7 +4888,10 @@ subroutine PT_conctracted_rotational_bset(j)
       iroot  = 1
       icount = 1
       contr(0)%max_degen = 1
+      kmax = job%bset(0)%range(2)
       do k0 = 1,j
+        !
+        if (k0>kmax) cycle 
         !
         do tau0 = 0,1 
           !
@@ -4956,6 +4946,8 @@ subroutine PT_conctracted_rotational_bset(j)
       PT%rot_primindex(0)%tau = mod(j,2)
       !
       do k0 = 1,j
+        !
+        if (k0>kmax) cycle
         !
         do tau0 = 0,1
           !

symmetry.f90

@@ -270,7 +270,7 @@ subroutine SymmetryInitialize(sym_group)
       !write(*,*) sym%label(j)
     enddo
     !
-    sym%label(1:2)=(/'A''','B"'/)
+    sym%label(1:2)=(/'A''','A"'/)
     !
     ! generators and the product table  
     !