| 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)) |
| 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)) |
