| 83 |
|
real(kind=DP), save :: constERFC = 0.0_DP |
| 84 |
|
real(kind=DP), save :: constEXP = 0.0_DP |
| 85 |
|
logical, save :: haveDWAconstants = .false. |
| 86 |
+ |
real(kind=dp), save :: rcuti = 0.0_dp |
| 87 |
+ |
real(kind=dp), save :: rcuti2 = 0.0_dp |
| 88 |
+ |
real(kind=dp), save :: rcuti3 = 0.0_dp |
| 89 |
+ |
real(kind=dp), save :: rcuti4 = 0.0_dp |
| 90 |
|
|
| 91 |
|
|
| 92 |
|
public :: setElectrostaticSummationMethod |
| 360 |
|
end function getDipoleMoment |
| 361 |
|
|
| 362 |
|
subroutine checkSummationMethod() |
| 363 |
+ |
|
| 364 |
+ |
if (.not.haveDefaultCutoff) then |
| 365 |
+ |
call handleError("checkSummationMethod", "no Default Cutoff set!") |
| 366 |
+ |
endif |
| 367 |
+ |
|
| 368 |
+ |
rcuti = 1.0d0 / defaultCutoff |
| 369 |
+ |
rcuti2 = rcuti*rcuti |
| 370 |
+ |
rcuti3 = rcuti2*rcuti |
| 371 |
+ |
rcuti4 = rcuti2*rcuti2 |
| 372 |
|
|
| 373 |
|
if (summationMethod .eq. DAMPED_WOLF) then |
| 374 |
|
if (.not.haveDWAconstants) then |
| 400 |
|
|
| 401 |
|
|
| 402 |
|
subroutine doElectrostaticPair(atom1, atom2, d, rij, r2, sw, & |
| 403 |
< |
vpair, fpair, pot, eFrame, f, t, do_pot, corrMethod, rcuti) |
| 403 |
> |
vpair, fpair, pot, eFrame, f, t, do_pot) |
| 404 |
|
|
| 405 |
|
logical, intent(in) :: do_pot |
| 406 |
|
|
| 407 |
|
integer, intent(in) :: atom1, atom2 |
| 408 |
|
integer :: localError |
| 396 |
– |
integer, intent(in) :: corrMethod |
| 409 |
|
|
| 410 |
< |
real(kind=dp), intent(in) :: rij, r2, sw, rcuti |
| 410 |
> |
real(kind=dp), intent(in) :: rij, r2, sw |
| 411 |
|
real(kind=dp), intent(in), dimension(3) :: d |
| 412 |
|
real(kind=dp), intent(inout) :: vpair |
| 413 |
|
real(kind=dp), intent(inout), dimension(3) :: fpair |
| 438 |
|
real (kind=dp) :: xhat, yhat, zhat |
| 439 |
|
real (kind=dp) :: dudx, dudy, dudz |
| 440 |
|
real (kind=dp) :: scale, sc2, bigR, switcher, dswitcher |
| 429 |
– |
real (kind=dp) :: rcuti2, rcuti3, rcuti4 |
| 441 |
|
|
| 442 |
|
if (.not.allocated(ElectrostaticMap)) then |
| 443 |
|
call handleError("electrostatic", "no ElectrostaticMap was present before first call of do_electrostatic_pair!") |
| 465 |
|
yhat = d(2) * riji |
| 466 |
|
zhat = d(3) * riji |
| 467 |
|
|
| 457 |
– |
rcuti2 = rcuti*rcuti |
| 458 |
– |
rcuti3 = rcuti2*rcuti |
| 459 |
– |
rcuti4 = rcuti2*rcuti2 |
| 460 |
– |
|
| 468 |
|
swi = 1.0d0 / sw |
| 469 |
|
|
| 470 |
|
!! logicals |
| 610 |
|
|
| 611 |
|
if (j_is_Charge) then |
| 612 |
|
|
| 613 |
< |
if (corrMethod .eq. 1) then |
| 613 |
> |
if (summationMethod .eq. 1) then |
| 614 |
|
vterm = pre11 * q_i * q_j * (riji - rcuti) |
| 615 |
|
|
| 616 |
|
vpair = vpair + vterm |
| 642 |
|
|
| 643 |
|
pref = sw * pre12 * q_i * mu_j |
| 644 |
|
|
| 645 |
< |
if (corrMethod .eq. 1) then |
| 645 |
> |
if (summationMethod .eq. 1) then |
| 646 |
|
ri2 = riji * riji |
| 647 |
|
ri3 = ri2 * riji |
| 648 |
|
|
| 709 |
|
|
| 710 |
|
pref = sw * pre14 * q_i / 3.0_dp |
| 711 |
|
|
| 712 |
< |
if (corrMethod .eq. 1) then |
| 712 |
> |
if (summationMethod .eq. 1) then |
| 713 |
|
vterm1 = pref * ri3*( qxx_j * (3.0_dp*cx2 - 1.0_dp) + & |
| 714 |
|
qyy_j * (3.0_dp*cy2 - 1.0_dp) + & |
| 715 |
|
qzz_j * (3.0_dp*cz2 - 1.0_dp) ) |
| 807 |
|
|
| 808 |
|
pref = sw * pre12 * q_j * mu_i |
| 809 |
|
|
| 810 |
< |
if (corrMethod .eq. 1) then |
| 810 |
> |
if (summationMethod .eq. 1) then |
| 811 |
|
ri2 = riji * riji |
| 812 |
|
ri3 = ri2 * riji |
| 813 |
|
|
| 862 |
|
|
| 863 |
|
pref = sw * pre22 * mu_i * mu_j |
| 864 |
|
|
| 865 |
< |
if (corrMethod .eq. 1) then |
| 865 |
> |
if (summationMethod .eq. 1) then |
| 866 |
|
ri2 = riji * riji |
| 867 |
|
ri3 = ri2 * riji |
| 868 |
|
ri4 = ri2 * ri2 |
| 965 |
|
|
| 966 |
|
pref = sw * pre14 * q_j / 3.0_dp |
| 967 |
|
|
| 968 |
< |
if (corrMethod .eq. 1) then |
| 968 |
> |
if (summationMethod .eq. 1) then |
| 969 |
|
vterm1 = pref * ri3*( qxx_i * (3.0_dp*cx2 - 1.0_dp) + & |
| 970 |
|
qyy_i * (3.0_dp*cy2 - 1.0_dp) + & |
| 971 |
|
qzz_i * (3.0_dp*cz2 - 1.0_dp) ) |
