| 75 |
|
!! This unit is also known affectionately as an esu centi-barn. |
| 76 |
|
real(kind=dp), parameter :: pre14 = 69.13373_dp |
| 77 |
|
|
| 78 |
< |
!! variables to handle different summation methods for long-range electrostatics: |
| 78 |
> |
!! variables to handle different summation methods for long-range |
| 79 |
> |
!! electrostatics: |
| 80 |
|
integer, save :: summationMethod = NONE |
| 81 |
|
integer, save :: screeningMethod = UNDAMPED |
| 82 |
|
logical, save :: summationMethodChecked = .false. |
| 429 |
|
summationMethodChecked = .true. |
| 430 |
|
end subroutine checkSummationMethod |
| 431 |
|
|
| 432 |
< |
!!$ |
| 432 |
< |
!!$ subroutine doElectrostaticPair(atom1, atom2, d, rij, r2, sw, & |
| 433 |
< |
!!$ vpair, fpair, pot, eFrame, f, t, do_pot) |
| 432 |
> |
|
| 433 |
|
subroutine doElectrostaticPair(atom1, atom2, d, rij, r2, sw, & |
| 434 |
< |
vpair, fpair, pot, eFrame, f, t, do_pot, fstrs) |
| 434 |
> |
vpair, fpair, pot, eFrame, f, t, do_pot) |
| 435 |
|
|
| 436 |
|
logical, intent(in) :: do_pot |
| 437 |
|
|
| 442 |
|
real(kind=dp), intent(in), dimension(3) :: d |
| 443 |
|
real(kind=dp), intent(inout) :: vpair |
| 444 |
|
real(kind=dp), intent(inout), dimension(3) :: fpair |
| 446 |
– |
real(kind=dp), intent(inout), dimension(3) :: fstrs |
| 445 |
|
|
| 446 |
|
real( kind = dp ) :: pot |
| 447 |
|
real( kind = dp ), dimension(9,nLocal) :: eFrame |
