Update model hessian for GFN-FF

grimme-lab · Dec 22, 2023 · dace48a · dace48a
1 parent d339b94
commit dace48a
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Showing 2 changed files with 7 additions and 5 deletions.
diff --git a/src/model_hessian.f90 b/src/model_hessian.f90
@@ -2652,13 +2652,15 @@ subroutine ddvopt(Cart,nAtoms,Hess,iANr,s6)
       Return
       End
 
-      subroutine gff_ddvopt(Cart,nAtoms,Hess,at,s6,param,topo)
+      subroutine gff_ddvopt(Cart,nAtoms,Hess,at,s6,param,topo,neigh)
       use xtb_gfnff_data, only : TGFFData
       use xtb_gfnff_topology, only : TGFFTopology
+      use xtb_gfnff_neighbor, only : TNeigh
       use xtb_type_timer
       Implicit Real*8 (a-h, o-z)
       type(TGFFData), intent(in) :: param
       type(TGFFTopology), intent(in) :: topo
+      type(TNeigh), intent(in) :: neigh
 
       Integer at(nAtoms)
       Real*8 Cart(3,nAtoms)
@@ -2757,9 +2759,9 @@ subroutine gff_ddvopt(Cart,nAtoms,Hess,at,s6,param,topo)
 !
 !     Hessian for tension
 !
-      do ibond=1,topo%nbond
-         kAtom=topo%blist(1,ibond)
-         lAtom=topo%blist(2,ibond)
+      do ibond=1,neigh%nbond
+         kAtom=neigh%blist(1,ibond)
+         lAtom=neigh%blist(2,ibond)
          kr=iTabRow(iANr(kAtom))
          lr=iTabRow(iANr(lAtom))
             xkl=Cart(1,kAtom)-Cart(1,lAtom)

diff --git a/src/optimizer.f90 b/src/optimizer.f90
@@ -1052,7 +1052,7 @@ subroutine modhes(env, calc, modh, natoms, xyz, chg, Hess, pr)
          return
       case(p_modh_old, p_modh_gff)
          if (pr) write(env%unit,'(a)') "Using GFN-FF Lindh-Hessian"
-         call gff_ddvopt(xyz, natoms, Hess, chg, modh%s6, calc%param, calc%topo)
+         call gff_ddvopt(xyz, natoms, Hess, chg, modh%s6, calc%param, calc%topo, calc%neigh)
       case(p_modh_lindh_d2)
         if (pr) write(env%unit,'(a)') "Using Lindh-Hessian"
         call mh_lindh_d2(xyz, natoms, Hess, chg, modh)