Clean up

src/gfnff/gfnff_eg.f90

@@ -142,7 +142,6 @@ subroutine gfnff_eg(env,mol,pr,n,ichrg,at,xyz,sigma,g,etot,res_gff, &
    implicit none
 
    character(len=*), parameter :: source = 'gfnff_eg'
-   real(wp),allocatable :: transVec(:,:)
    real(wp),allocatable :: rec_tVec(:,:)
    type(TNeigh), intent(inout) :: neigh ! main type for introducing PBC
    type(dftd_parameter) :: disp_par, mcdisp_par 
@@ -221,15 +220,6 @@ subroutine gfnff_eg(env,mol,pr,n,ichrg,at,xyz,sigma,g,etot,res_gff, &
    neigh%oldCutOff=0.0_wp
    call neigh%getTransVec(mol,60.0_wp)
 
-   if (mol%boundaryCondition.ne.0) then
-     if(size(transVec,dim=2).le.neigh%numctr)then
-       ! want at least 27 cells
-       if(allocated(transVec)) deallocate(transVec)
-       allocate(transVec(3,neigh%numctr))
-       transVec=neigh%transVec(:,1:neigh%numctr)
-     endif
-   endif
-
    ! get Distances between atoms for repulsion
    call neigh%getTransVec(mol,sqrt(repthr))
    if(allocated(neigh%distances)) deallocate(neigh%distances)
@@ -346,7 +336,7 @@ subroutine gfnff_eg(env,mol,pr,n,ichrg,at,xyz,sigma,g,etot,res_gff, &
 
    if (pr) call timer%measure(2,'non bonded repulsion')
    !$omp parallel do default(none) reduction(+:erep, g, sigma) &
-   !$omp shared(n, at, xyz, srab, sqrab, transVec, repthr, &
+   !$omp shared(n, at, xyz, srab, sqrab, repthr, &
    !$omp topo, param, neigh, mcf_nrep) &
    !$omp private(iat, jat, iTr, iTrDum, m, ij, ati, atj, rab, r2, r3, vec, t8, t16, t19, t26, t27)
    do iat=1,n

src/gfnff/neighbor.f90

@@ -183,8 +183,10 @@ subroutine getTransVec(self,mol,cutoff)
 
         ! lattice might change during optimization. Therefore d might change
         !  between different runs and trVecInt needs to be adjusted.
-        if(allocated(self%trVecInt).and.size(self%trVecInt,dim=2).lt.d) then
-          deallocate(self%trVecInt)
+        if(allocated(self%trVecInt)) then
+          if(size(self%trVecInt,dim=2).lt.d) then
+            deallocate(self%trVecInt)
+          endif
         endif
 
         ! get the linear combination coefficient vector

test/unit/molstock.f90

@@ -1134,7 +1134,7 @@ end subroutine fe_cnx6
 subroutine x06_benzene(mol)
    type(TMolecule), intent(out) :: mol
    integer, parameter :: nat = 48
-   character(len=*), parameter :: sym(nat) = [character(len=1) ::&
+   character(len=*), parameter :: sym(nat) = [character(len=4) ::&
       & "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", &
       & "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", &
       & "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", &
@@ -1203,7 +1203,7 @@ end subroutine x06_benzene
 subroutine mcv15(mol)
    type(TMolecule), intent(out) :: mol
    integer, parameter :: nat = 64
-   character(len=*), parameter :: sym(nat) = [character(len=2) :: &
+   character(len=*), parameter :: sym(nat) = [character(len=4) :: &
       & "S", "S", "P", "P", "O", "O", "O", "O", "N", "N", "N", "N", &
       & "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", &
       & "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "H", "H", &