| 307 |
|
end function getDipoleMoment |
| 308 |
|
|
| 309 |
|
subroutine doElectrostaticPair(atom1, atom2, d, rij, r2, sw, & |
| 310 |
< |
vpair, fpair, pot, eFrame, f, t, do_pot, ebalance) |
| 310 |
> |
vpair, fpair, pot, eFrame, f, t, do_pot) |
| 311 |
|
|
| 312 |
|
logical, intent(in) :: do_pot |
| 313 |
|
|
| 318 |
|
real(kind=dp), intent(in), dimension(3) :: d |
| 319 |
|
real(kind=dp), intent(inout) :: vpair |
| 320 |
|
real(kind=dp), intent(inout), dimension(3) :: fpair |
| 321 |
– |
real(kind=dp), intent(inout) :: ebalance |
| 321 |
|
|
| 322 |
|
real( kind = dp ) :: pot |
| 323 |
|
real( kind = dp ), dimension(9,nLocal) :: eFrame |
| 484 |
|
cy_j = uy_j(1)*xhat + uy_j(2)*yhat + uy_j(3)*zhat |
| 485 |
|
cz_j = uz_j(1)*xhat + uz_j(2)*yhat + uz_j(3)*zhat |
| 486 |
|
endif |
| 487 |
< |
|
| 488 |
< |
switcher = 1.0d0 |
| 489 |
< |
dswitcher = 0.0d0 |
| 490 |
< |
ebalance = 0.0d0 |
| 491 |
< |
! weaken the dipole interaction at close range for TAP water |
| 492 |
< |
! if (j_is_Tap .and. i_is_Tap) then |
| 493 |
< |
! call calc_switch(rij, mu_i, switcher, dswitcher) |
| 494 |
< |
! endif |
| 487 |
> |
|
| 488 |
> |
!!$ switcher = 1.0d0 |
| 489 |
> |
!!$ dswitcher = 0.0d0 |
| 490 |
> |
!!$ ebalance = 0.0d0 |
| 491 |
> |
!!$ ! weaken the dipole interaction at close range for TAP water |
| 492 |
> |
!!$ if (j_is_Tap .and. i_is_Tap) then |
| 493 |
> |
!!$ call calc_switch(rij, mu_i, switcher, dswitcher) |
| 494 |
> |
!!$ endif |
| 495 |
|
|
| 496 |
|
epot = 0.0_dp |
| 497 |
|
dudx = 0.0_dp |
| 661 |
|
|
| 662 |
|
pref = pre22 * mu_i * mu_j |
| 663 |
|
vterm = pref * ri3 * (ct_ij - 3.0d0 * ct_i * ct_j * sc2) |
| 664 |
< |
ebalance = vterm * (1.0d0 - switcher) |
| 665 |
< |
vpair = vpair + switcher * vterm |
| 667 |
< |
epot = epot + sw * switcher * vterm |
| 664 |
> |
vpair = vpair + vterm |
| 665 |
> |
epot = epot + sw * vterm |
| 666 |
|
|
| 667 |
|
a1 = 5.0d0 * ct_i * ct_j * sc2 - ct_ij |
| 668 |
|
|
| 669 |
< |
dudx = dudx + switcher*pref*sw*3.0d0*ri4*scale & |
| 670 |
< |
*(a1*xhat-ct_i*uz_j(1)-ct_j*uz_i(1)) + vterm*dswitcher |
| 671 |
< |
dudy = dudy + switcher*pref*sw*3.0d0*ri4*scale & |
| 672 |
< |
*(a1*yhat-ct_i*uz_j(2)-ct_j*uz_i(2)) + vterm*dswitcher |
| 673 |
< |
dudz = dudz + switcher*pref*sw*3.0d0*ri4*scale & |
| 674 |
< |
*(a1*zhat-ct_i*uz_j(3)-ct_j*uz_i(3)) + vterm*dswitcher |
| 669 |
> |
dudx = dudx + pref*sw*3.0d0*ri4*scale & |
| 670 |
> |
*(a1*xhat-ct_i*uz_j(1)-ct_j*uz_i(1)) |
| 671 |
> |
dudy = dudy + pref*sw*3.0d0*ri4*scale & |
| 672 |
> |
*(a1*yhat-ct_i*uz_j(2)-ct_j*uz_i(2)) |
| 673 |
> |
dudz = dudz + pref*sw*3.0d0*ri4*scale & |
| 674 |
> |
*(a1*zhat-ct_i*uz_j(3)-ct_j*uz_i(3)) |
| 675 |
|
|
| 676 |
< |
duduz_i(1) = duduz_i(1) + switcher*pref*sw*ri3 & |
| 676 |
> |
duduz_i(1) = duduz_i(1) + pref*sw*ri3 & |
| 677 |
|
*(uz_j(1) - 3.0d0*ct_j*xhat*sc2) |
| 678 |
< |
duduz_i(2) = duduz_i(2) + switcher*pref*sw*ri3 & |
| 678 |
> |
duduz_i(2) = duduz_i(2) + pref*sw*ri3 & |
| 679 |
|
*(uz_j(2) - 3.0d0*ct_j*yhat*sc2) |
| 680 |
< |
duduz_i(3) = duduz_i(3) + switcher*pref*sw*ri3 & |
| 680 |
> |
duduz_i(3) = duduz_i(3) + pref*sw*ri3 & |
| 681 |
|
*(uz_j(3) - 3.0d0*ct_j*zhat*sc2) |
| 682 |
|
|
| 683 |
< |
duduz_j(1) = duduz_j(1) + switcher*pref*sw*ri3 & |
| 683 |
> |
duduz_j(1) = duduz_j(1) + pref*sw*ri3 & |
| 684 |
|
*(uz_i(1) - 3.0d0*ct_i*xhat*sc2) |
| 685 |
< |
duduz_j(2) = duduz_j(2) + switcher*pref*sw*ri3 & |
| 685 |
> |
duduz_j(2) = duduz_j(2) + pref*sw*ri3 & |
| 686 |
|
*(uz_i(2) - 3.0d0*ct_i*yhat*sc2) |
| 687 |
< |
duduz_j(3) = duduz_j(3) + switcher*pref*sw*ri3 & |
| 687 |
> |
duduz_j(3) = duduz_j(3) + pref*sw*ri3 & |
| 688 |
|
*(uz_i(3) - 3.0d0*ct_i*zhat*sc2) |
| 689 |
|
endif |
| 690 |
|
|
