| 115 |
|
real( kind = dp ), dimension(3) :: d, dc |
| 116 |
|
real( kind = dp ), dimension(3,nLocal) :: f |
| 117 |
|
real( kind = dp ), dimension(nLocal) :: mfact |
| 118 |
< |
real( kind = dp ) :: theR, term1, term2, fxij, fyij, fzij |
| 118 |
> |
real( kind = dp ) :: theR, term1, term2 |
| 119 |
|
real( kind = dp ) :: fxab, fyab, fzab, fxba, fyba, fzba |
| 120 |
|
|
| 121 |
|
if (.not. haveCutoffs) then |
| 163 |
|
|
| 164 |
|
if (molecular_cutoffs) then |
| 165 |
|
|
| 166 |
< |
term1 = vterm * (taper / rij) |
| 167 |
< |
|
| 168 |
< |
fxij = term1 * d(1) / rij |
| 169 |
< |
fyij = term1 * d(2) / rij |
| 170 |
< |
fzij = term1 * d(3) / rij |
| 166 |
> |
term1 = -vterm * (taper / rij) |
| 167 |
|
|
| 168 |
+ |
fx = term1 * d(1) / rij |
| 169 |
+ |
fy = term1 * d(2) / rij |
| 170 |
+ |
fz = term1 * d(3) / rij |
| 171 |
+ |
|
| 172 |
|
term2 = vterm * dtdr * mfact(atom1) |
| 173 |
|
|
| 174 |
|
fxab = term2 * dc(1) / rcij |
