| 439 |
|
end subroutine checkSummationMethod |
| 440 |
|
|
| 441 |
|
|
| 442 |
< |
subroutine doElectrostaticPair(atom1, atom2, d, rij, r2, sw, & |
| 442 |
> |
subroutine doElectrostaticPair(atom1, atom2, d, rij, r2, rcut, sw, & |
| 443 |
|
vpair, fpair, pot, eFrame, f, t, do_pot) |
| 444 |
|
|
| 445 |
|
logical, intent(in) :: do_pot |
| 447 |
|
integer, intent(in) :: atom1, atom2 |
| 448 |
|
integer :: localError |
| 449 |
|
|
| 450 |
< |
real(kind=dp), intent(in) :: rij, r2, sw |
| 450 |
> |
real(kind=dp), intent(in) :: rij, r2, sw, rcut |
| 451 |
|
real(kind=dp), intent(in), dimension(3) :: d |
| 452 |
|
real(kind=dp), intent(inout) :: vpair |
| 453 |
|
real(kind=dp), intent(inout), dimension(3) :: fpair |
| 1166 |
|
|
| 1167 |
|
endif |
| 1168 |
|
|
| 1169 |
< |
elseif (summationMethod .eq. SHIFTED_FORCE) then |
| 1169 |
> |
elseif ( (summationMethod .eq. SHIFTED_FORCE) .or. & |
| 1170 |
> |
(summationMethod .eq. SHIFTED_POTENTIAL) ) then |
| 1171 |
|
if (ElectrostaticMap(atid1)%is_Charge) then |
| 1172 |
|
c1 = getCharge(atid1) |
| 1173 |
|
|
