| 76 |
|
public :: doElectrostaticPair |
| 77 |
|
public :: getCharge |
| 78 |
|
public :: getDipoleMoment |
| 79 |
+ |
public :: pre22 |
| 80 |
|
|
| 81 |
|
type :: Electrostatic |
| 82 |
|
integer :: c_ident |
| 530 |
|
sc2 = scale * scale |
| 531 |
|
|
| 532 |
|
pref = pre12 * q_i * mu_j |
| 533 |
< |
vterm = pref * ct_j * ri2 * scale |
| 533 |
> |
vterm = - pref * ct_j * ri2 * scale |
| 534 |
|
vpair = vpair + vterm |
| 535 |
|
epot = epot + sw * vterm |
| 536 |
|
|
| 538 |
|
!! r_j - r_i and the charge-dipole potential takes the origin |
| 539 |
|
!! as the point dipole, which is atom j in this case. |
| 540 |
|
|
| 541 |
< |
dudx = dudx + pref * sw * ri3 * ( uz_j(1) + 3.0d0*ct_j*xhat*sc2) |
| 542 |
< |
dudy = dudy + pref * sw * ri3 * ( uz_j(2) + 3.0d0*ct_j*yhat*sc2) |
| 543 |
< |
dudz = dudz + pref * sw * ri3 * ( uz_j(3) + 3.0d0*ct_j*zhat*sc2) |
| 541 |
> |
dudx = dudx - pref * sw * ri3 * ( uz_j(1) - 3.0d0*ct_j*xhat*sc2) |
| 542 |
> |
dudy = dudy - pref * sw * ri3 * ( uz_j(2) - 3.0d0*ct_j*yhat*sc2) |
| 543 |
> |
dudz = dudz - pref * sw * ri3 * ( uz_j(3) - 3.0d0*ct_j*zhat*sc2) |
| 544 |
|
|
| 545 |
|
duduz_j(1) = duduz_j(1) - pref * sw * ri2 * xhat * scale |
| 546 |
|
duduz_j(2) = duduz_j(2) - pref * sw * ri2 * yhat * scale |
| 557 |
|
cz2 = cz_j * cz_j |
| 558 |
|
|
| 559 |
|
|
| 560 |
< |
pref = pre14 * q_i / 6.0_dp |
| 560 |
> |
pref = pre14 * q_i / 1.0_dp |
| 561 |
|
vterm = pref * ri3 * (qxx_j * (3.0_dp*cx2 - 1.0_dp) + & |
| 562 |
|
qyy_j * (3.0_dp*cy2 - 1.0_dp) + & |
| 563 |
|
qzz_j * (3.0_dp*cz2 - 1.0_dp)) |
| 564 |
|
vpair = vpair + vterm |
| 565 |
|
epot = epot + sw * vterm |
| 566 |
|
|
| 567 |
< |
dudx = dudx - 5.0_dp*sw*vterm*riji*xhat - pref * sw * ri4 * ( & |
| 567 |
> |
dudx = dudx - 5.0_dp*sw*vterm*riji*xhat + pref * sw * ri4 * ( & |
| 568 |
|
qxx_j*(6.0_dp*cx_j*ux_j(1) - 2.0_dp*xhat) + & |
| 569 |
|
qyy_j*(6.0_dp*cy_j*uy_j(1) - 2.0_dp*xhat) + & |
| 570 |
|
qzz_j*(6.0_dp*cz_j*uz_j(1) - 2.0_dp*xhat) ) |
| 571 |
< |
dudy = dudy - 5.0_dp*sw*vterm*riji*yhat - pref * sw * ri4 * ( & |
| 571 |
> |
dudy = dudy - 5.0_dp*sw*vterm*riji*yhat + pref * sw * ri4 * ( & |
| 572 |
|
qxx_j*(6.0_dp*cx_j*ux_j(2) - 2.0_dp*yhat) + & |
| 573 |
|
qyy_j*(6.0_dp*cy_j*uy_j(2) - 2.0_dp*yhat) + & |
| 574 |
|
qzz_j*(6.0_dp*cz_j*uz_j(2) - 2.0_dp*yhat) ) |
| 575 |
< |
dudz = dudz - 5.0_dp*sw*vterm*riji*zhat - pref * sw * ri4 * ( & |
| 575 |
> |
dudz = dudz - 5.0_dp*sw*vterm*riji*zhat + pref * sw * ri4 * ( & |
| 576 |
|
qxx_j*(6.0_dp*cx_j*ux_j(3) - 2.0_dp*zhat) + & |
| 577 |
|
qyy_j*(6.0_dp*cy_j*uy_j(3) - 2.0_dp*zhat) + & |
| 578 |
|
qzz_j*(6.0_dp*cz_j*uz_j(3) - 2.0_dp*zhat) ) |
| 683 |
|
cy2 = cy_i * cy_i |
| 684 |
|
cz2 = cz_i * cz_i |
| 685 |
|
|
| 686 |
< |
pref = pre14 * q_j / 6.0_dp |
| 686 |
> |
pref = pre14 * q_j / 1.0_dp |
| 687 |
|
vterm = pref * ri3 * (qxx_i * (3.0_dp*cx2 - 1.0_dp) + & |
| 688 |
|
qyy_i * (3.0_dp*cy2 - 1.0_dp) + & |
| 689 |
|
qzz_i * (3.0_dp*cz2 - 1.0_dp)) |
| 690 |
|
vpair = vpair + vterm |
| 691 |
|
epot = epot + sw * vterm |
| 692 |
|
|
| 693 |
< |
dudx = dudx - 5.0_dp*sw*vterm*riji*xhat - pref * sw * ri4 * ( & |
| 693 |
> |
dudx = dudx - 5.0_dp*sw*vterm*riji*xhat + pref * sw * ri4 * ( & |
| 694 |
|
qxx_i*(6.0_dp*cx_i*ux_i(1) - 2.0_dp*xhat) + & |
| 695 |
|
qyy_i*(6.0_dp*cy_i*uy_i(1) - 2.0_dp*xhat) + & |
| 696 |
|
qzz_i*(6.0_dp*cz_i*uz_i(1) - 2.0_dp*xhat) ) |
| 697 |
< |
dudy = dudy - 5.0_dp*sw*vterm*riji*yhat - pref * sw * ri4 * ( & |
| 697 |
> |
dudy = dudy - 5.0_dp*sw*vterm*riji*yhat + pref * sw * ri4 * ( & |
| 698 |
|
qxx_i*(6.0_dp*cx_i*ux_i(2) - 2.0_dp*yhat) + & |
| 699 |
|
qyy_i*(6.0_dp*cy_i*uy_i(2) - 2.0_dp*yhat) + & |
| 700 |
|
qzz_i*(6.0_dp*cz_i*uz_i(2) - 2.0_dp*yhat) ) |
| 701 |
< |
dudz = dudz - 5.0_dp*sw*vterm*riji*zhat - pref * sw * ri4 * ( & |
| 701 |
> |
dudz = dudz - 5.0_dp*sw*vterm*riji*zhat + pref * sw * ri4 * ( & |
| 702 |
|
qxx_i*(6.0_dp*cx_i*ux_i(3) - 2.0_dp*zhat) + & |
| 703 |
|
qyy_i*(6.0_dp*cy_i*uy_i(3) - 2.0_dp*zhat) + & |
| 704 |
|
qzz_i*(6.0_dp*cz_i*uz_i(3) - 2.0_dp*zhat) ) |
