Bowman PES and adding the potennamecheck for the user type

Trovemaster · May 16, 2024 · 5819f84 · 5819f84
1 parent f9d6efe
commit 5819f84
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Showing 18 changed files with 944 additions and 18 deletions.
diff --git a/fields.f90 b/fields.f90
@@ -254,6 +254,7 @@ module fields
       logical             :: tetraatom_sing_resolve = .false.
       integer(ik)         :: krot = 0  ! The value of the krot quantum number (reference or maximal) to generate non-rigid basis sets
       integer(ik)         :: kmax = 0  ! The value of the kmax quantum number (maximal) to generate non-rigid basis sets
+      character(len=cl)        ::  potenname='GENERAL' ! name of the user type potential function (for control purposes)
       !
    end type JobT
    !
@@ -3593,6 +3594,10 @@ subroutine FLReadInput(NPTorder,Npolyads,Natoms,Nmodes,Jrot)
               !
               pot_form_compact = .true.
               !
+            case("NAME")
+              !
+              pot_form_compact = .true.
+              !
             case("NPARAM")
               !
               call readi(Nparam)
@@ -5505,7 +5510,8 @@ subroutine FLsetMolecule
                               trove%Nbonds,trove%Nangles,trove%Ndihedrals,&
                               trove%dihedtype,&
                               trove%mass,trove%local_eq,&
-                              force,forcename,ifit,pot_ind,trove%specparam,trove%potentype,trove%kinetic_type,&
+                              force,forcename,ifit,pot_ind,trove%specparam,trove%potentype,trove%potenname,&
+                              trove%kinetic_type,&
                               trove%IO_primitive,trove%chk_numerov_fname,&
                               trove%symmetry,trove%rho_border,trove%zmatrix,trove%frame)
     !

diff --git a/molecules.f90 b/molecules.f90
@@ -48,7 +48,7 @@ module molecules
   use kin_x2y2, only  : MLkinetic_x2y2_bisect_EKE_sinrho
 
   !
-  use pot_user, only : MLdipole,MLpoten,ML_MEP
+  use pot_user, only : MLdipole,MLpoten,ML_MEP,MLpoten_name
   !
   use symmetry,     only : sym
   !
@@ -385,6 +385,18 @@ subroutine MLdefine_potenfunc
          !
          MLpotentialfunc => MLpoten
          !
+         select case(trim(molec%potenname))
+           !
+         case default
+           !
+           call MLpoten_name(molec%potenname)
+           !
+         case ('GENERAL')
+           !
+           ! do nothing here as this means that the name of the user type PES was not defined
+           !
+         end select 
+         !
     case('POTEN_XY4_NIKITIN') 
          !
          MLpotentialfunc => MLpoten_xy4_Nikitin

diff --git a/moltype.f90 b/moltype.f90
@@ -173,6 +173,7 @@ subroutine calc_func(x, y)
      character(len=cl)         :: symmetry      ! molecular symmetry
      character(len=cl)         :: IO_primitive  ! control writing/reading of primitive basis sets 
      character(len=cl)         :: chk_primitive_fname  ! filename to store primitive functions on a grid
+     character(len=cl)         :: potenname    ! name of the user type potential function (for control purposes)
      !
      !procedure(MLtemplate_poten),pointer :: potenfunc => null ()
      !
@@ -314,7 +315,7 @@ subroutine calc_func(x, y)
   subroutine MLinitialize_molec(Moltype,Coordinates,coords_transform,&
                                   Nbonds,Nangles,Ndihedrals,dihedtype_,&
                                   AtomMasses,local_eq, &
-                                  force_,forcename_,ifit_,pot_ind_,specparam,potentype,kinetic_type,&
+                                  force_,forcename_,ifit_,pot_ind_,specparam,potentype,potenname,kinetic_type,&
                                   IO_primitive,chk_numerov_fname,&
                                   symmetry_,rho_border,zmatrix_,frame)
 
@@ -333,7 +334,7 @@ subroutine MLinitialize_molec(Moltype,Coordinates,coords_transform,&
   character(len=16),intent(in) :: forcename_(:)
   real(ark),   intent(in)      :: specparam(:)
   !
-  character(len=cl),intent(in)  :: potentype,kinetic_type
+  character(len=cl),intent(in)  :: potentype,kinetic_type,potenname
   character(len=cl),intent(in)  :: symmetry_
   character(len=cl),intent(in)  :: IO_primitive,chk_numerov_fname
   real(ark)                     :: rho_border(2)     ! rhomim, rhomax - borders
@@ -395,6 +396,7 @@ subroutine MLinitialize_molec(Moltype,Coordinates,coords_transform,&
     !
     molec%local_eq = local_eq
     molec%potentype = potentype
+    molec%potenname = potenname
     molec%kinetic_type = kinetic_type
     molec%atomMasses = AtomMasses
     molec%specparam = specparam