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 |