debug08

src/gfnff/gdisp0.f90

@@ -130,6 +130,7 @@ subroutine weight_references_d4(dispm, nat, atoms, wf, cn, gwvec, gwdcn)
          norm = norm + gw
          dnorm = dnorm + 2*wf*(dispm%cn(iref, ati) - cn(iat)) * gw
       end do
+      if (norm.eq.0.0_wp) cycle
       norm = 1.0_wp / norm
       do iref = 1, dispm%nref(ati)
          expw = weight_cn(wf, cn(iat), dispm%cn(iref, ati))

src/gfnff/gfnff_ini2.f90

@@ -113,10 +113,17 @@ subroutine gfnff_neigh(env,makeneighbor,natoms,at,xyz,rab,fq,f_in,f2_in,lintr, &
            enddo
         enddo
 
-        call neigh%get_nb(mol, rab, rtmp, mchar, 1, f_in, f2_in, param) ! nbf
+write(*,*) 'neigh%numnb='
+write(*,*) neigh%numnb
+write(*,*) 'n='
+write(*,*) mol%n
+write(*,*) 'neigh%numctr='
+write(*,*) neigh%numctr
+
+        call neigh%get_nb(mol, rab, rtmp, mchar, 1, f_in, f2_in, param, env) ! nbf
         ! neigh%nb only used for hyb states, then overwritten with nbf
-        call neigh%get_nb(mol, rab, rtmp, mchar, 2, f_in, f2_in, param) ! nb 
-        call neigh%get_nb(mol, rab, rtmp, mchar, 3, f_in, f2_in, param) ! nbm
+        call neigh%get_nb(mol, rab, rtmp, mchar, 2, f_in, f2_in, param, env) ! nb 
+        call neigh%get_nb(mol, rab, rtmp, mchar, 3, f_in, f2_in, param, env) ! nbm
 
       ! take the input
       else

src/gfnff/neighbor.f90

@@ -104,7 +104,7 @@ subroutine init_n(self, mol, env)
     end subroutine init_n
 
 
-    subroutine get_nb(self, mol, rab, rtmp, mchar, icase, f_in, f2_in, param)
+    subroutine get_nb(self, mol, rab, rtmp, mchar, icase, f_in, f2_in, param, env)
       class(TNeigh), intent(inout) :: self
       !> Molecular structure data         
       type(TMolecule), intent(in) :: mol
@@ -114,10 +114,12 @@ subroutine get_nb(self, mol, rab, rtmp, mchar, icase, f_in, f2_in, param)
       integer, intent(in) :: icase
       !integer, intent(inout) :: nbf(20,mol%n)
       type(TGFFData), intent(in) :: param
+      type(TEnvironment), intent(inout) :: env
       !real(wp) :: latThresh, maxNBr
       real(wp) :: dist(mol%n,mol%n,self%numctr)
       integer :: i,j,iTr
 
+      write(env%unit,*) 'In neigh%get_nb (1)'
       dist=0.0_wp
       !$omp parallel do collapse(3) default(none) shared(dist,mol,self) &
       !$omp private(iTr,i,j)
@@ -129,7 +131,21 @@ subroutine get_nb(self, mol, rab, rtmp, mchar, icase, f_in, f2_in, param)
        enddo
       enddo
       !$omp end parallel do
-      call fillnb(self,mol%n,mol%at,rtmp,dist,mchar,icase,f_in,f2_in,param)
+      write(env%unit,*) 'In neigh%get_nb (2)'
+      write(env%unit,*) 'checking on mol%at' 
+      write(env%unit,*) rank(mol%at), shape(mol%at), size(mol%at)
+      write(env%unit,*) rank(rtmp), shape(rtmp), size(rtmp)
+      write(env%unit,*) rank(dist), shape(dist), size(dist)
+      write(env%unit,'(a)') 'f_in='
+      write(env%unit,'(f8.2)') f_in
+      write(env%unit,'(a)') 'f2_in='
+      write(env%unit,'(f8.2)') f2_in
+      write(env%unit,'(a)') 'mchar='
+      write(env%unit,'(10f8.2)') mchar(1:30)
+      write(env%unit,'(a)') 'rtmp='
+      write(env%unit,'(10f8.2)') rtmp(1:30)
+      call fillnb(self,mol%n,mol%at,rtmp,dist,mchar,icase,f_in,f2_in,param,env)
+      write(env%unit,*) 'In neigh%get_nb (3)'
 
     end subroutine get_nb
 
@@ -401,24 +417,33 @@ end function id2v
 
 
     ! is a modified "getnb" from gfnff_ini2.f90
-    subroutine fillnb(self,n,at,rad,dist,mchar,icase,f,f2,param)
-      implicit none
-      type(TGFFData), intent(in) :: param
-      class(TNeigh), intent(inout) :: self
+    subroutine fillnb(self,n,at,rad,dist,mchar,icase,f,f2,param,env)
+      type(TNeigh), intent(inout) :: self
       integer, intent(in) :: n,at(n)
       real(wp), intent(in) :: rad(n*(n+1)/2)
       real(wp), intent(in) :: dist(n,n,self%numctr)
       real(wp), intent(in) :: mchar(n),f,f2
+      type(TGFFData), intent(in) :: param
+      type(TEnvironment), intent(inout) :: env
       integer i,j,k,iTr,nn,icase,hc_crit,nnfi,nnfj,lin
       integer tag(n,n,self%numctr)
       real(wp) rco,fm
+
+      write(env%unit,*) 'In fillnb (1)'
       if(icase.eq.1) then
         if(.not. allocated(self%nbf)) then
+          write(env%unit,*) 'self%numnb='
+          write(env%unit,*) self%numnb
+          write(env%unit,*) 'n='
+          write(env%unit,*) n
+          write(env%unit,*) 'self%numctr='
+          write(env%unit,*) self%numctr
           allocate(self%nbf(self%numnb,n,self%numctr),source=0)
         else
           self%nbf=0
         endif
       endif
+      write(*,*) 'In fillnb (2)'
       if(icase.eq.2) then
         if(.not. allocated(self%nb)) then
           allocate(self%nb(self%numnb,n,self%numctr),source=0)

test/unit/test_gfnff.f90

@@ -776,7 +776,7 @@ subroutine test_gfnff_pbc(error)
     end do
 
     ! check GFN-FF calculation on periodic system with actinide (Th)
-    ! load molecule from molstock
+    ! load molecule "Th_15" from molstock
     call getMolecule(mol, pbc_strucs(3))
     ! reset energy, gradient, sigma
     energy=0.0_wp