| 339 |
|
real (kind=dp) :: pref, vterm, epot, dudr |
| 340 |
|
real (kind=dp) :: xhat, yhat, zhat |
| 341 |
|
real (kind=dp) :: dudx, dudy, dudz |
| 342 |
– |
real (kind=dp) :: drdxj, drdyj, drdzj |
| 342 |
|
real (kind=dp) :: scale, sc2, bigR |
| 343 |
|
|
| 344 |
|
if (.not.allocated(ElectrostaticMap)) then |
| 362 |
|
yhat = d(2) * riji |
| 363 |
|
zhat = d(3) * riji |
| 364 |
|
|
| 366 |
– |
drdxj = xhat |
| 367 |
– |
drdyj = yhat |
| 368 |
– |
drdzj = zhat |
| 369 |
– |
|
| 365 |
|
!! logicals |
| 366 |
|
|
| 367 |
|
i_is_Charge = ElectrostaticMap(me1)%is_Charge |
| 443 |
|
uz_j(2) = eFrame(6,atom2) |
| 444 |
|
uz_j(3) = eFrame(9,atom2) |
| 445 |
|
#endif |
| 446 |
< |
ct_j = uz_j(1)*drdxj + uz_j(2)*drdyj + uz_j(3)*drdzj |
| 446 |
> |
ct_j = uz_j(1)*xhat + uz_j(2)*yhat + uz_j(3)*zhat |
| 447 |
|
|
| 448 |
|
if (j_is_SplitDipole) then |
| 449 |
|
d_j = ElectrostaticMap(me2)%split_dipole_distance |
| 503 |
|
|
| 504 |
|
dudr = - sw * vterm * riji |
| 505 |
|
|
| 506 |
< |
dudx = dudx + dudr * drdxj |
| 507 |
< |
dudy = dudy + dudr * drdyj |
| 508 |
< |
dudz = dudz + dudr * drdzj |
| 506 |
> |
dudx = dudx + dudr * xhat |
| 507 |
> |
dudy = dudy + dudr * yhat |
| 508 |
> |
dudz = dudz + dudr * zhat |
| 509 |
|
|
| 510 |
|
endif |
| 511 |
|
|
| 552 |
|
cz2 = cz_j * cz_j |
| 553 |
|
|
| 554 |
|
|
| 555 |
< |
pref = pre14 * q_i / 1.0_dp |
| 555 |
> |
pref = pre14 * q_i / 3.0_dp |
| 556 |
|
vterm = pref * ri3 * (qxx_j * (3.0_dp*cx2 - 1.0_dp) + & |
| 557 |
|
qyy_j * (3.0_dp*cy2 - 1.0_dp) + & |
| 558 |
|
qzz_j * (3.0_dp*cz2 - 1.0_dp)) |
| 559 |
|
vpair = vpair + vterm |
| 560 |
|
epot = epot + sw * vterm |
| 561 |
|
|
| 562 |
< |
dudx = dudx - 5.0_dp*sw*vterm*riji*xhat - pref * sw * ri4 * ( & |
| 562 |
> |
dudx = dudx - 5.0_dp*sw*vterm*riji*xhat + pref * sw * ri4 * ( & |
| 563 |
|
qxx_j*(6.0_dp*cx_j*ux_j(1) - 2.0_dp*xhat) + & |
| 564 |
|
qyy_j*(6.0_dp*cy_j*uy_j(1) - 2.0_dp*xhat) + & |
| 565 |
|
qzz_j*(6.0_dp*cz_j*uz_j(1) - 2.0_dp*xhat) ) |
| 566 |
< |
dudy = dudy - 5.0_dp*sw*vterm*riji*yhat - pref * sw * ri4 * ( & |
| 566 |
> |
dudy = dudy - 5.0_dp*sw*vterm*riji*yhat + pref * sw * ri4 * ( & |
| 567 |
|
qxx_j*(6.0_dp*cx_j*ux_j(2) - 2.0_dp*yhat) + & |
| 568 |
|
qyy_j*(6.0_dp*cy_j*uy_j(2) - 2.0_dp*yhat) + & |
| 569 |
|
qzz_j*(6.0_dp*cz_j*uz_j(2) - 2.0_dp*yhat) ) |
| 570 |
< |
dudz = dudz - 5.0_dp*sw*vterm*riji*zhat - pref * sw * ri4 * ( & |
| 570 |
> |
dudz = dudz - 5.0_dp*sw*vterm*riji*zhat + pref * sw * ri4 * ( & |
| 571 |
|
qxx_j*(6.0_dp*cx_j*ux_j(3) - 2.0_dp*zhat) + & |
| 572 |
|
qyy_j*(6.0_dp*cy_j*uy_j(3) - 2.0_dp*zhat) + & |
| 573 |
|
qzz_j*(6.0_dp*cz_j*uz_j(3) - 2.0_dp*zhat) ) |
| 678 |
|
cy2 = cy_i * cy_i |
| 679 |
|
cz2 = cz_i * cz_i |
| 680 |
|
|
| 681 |
< |
pref = pre14 * q_j / 1.0_dp |
| 681 |
> |
pref = pre14 * q_j / 3.0_dp |
| 682 |
|
vterm = pref * ri3 * (qxx_i * (3.0_dp*cx2 - 1.0_dp) + & |
| 683 |
|
qyy_i * (3.0_dp*cy2 - 1.0_dp) + & |
| 684 |
|
qzz_i * (3.0_dp*cz2 - 1.0_dp)) |
| 685 |
|
vpair = vpair + vterm |
| 686 |
|
epot = epot + sw * vterm |
| 687 |
|
|
| 688 |
< |
dudx = dudx - 5.0_dp*sw*vterm*riji*xhat - pref * sw * ri4 * ( & |
| 688 |
> |
dudx = dudx - 5.0_dp*sw*vterm*riji*xhat + pref * sw * ri4 * ( & |
| 689 |
|
qxx_i*(6.0_dp*cx_i*ux_i(1) - 2.0_dp*xhat) + & |
| 690 |
|
qyy_i*(6.0_dp*cy_i*uy_i(1) - 2.0_dp*xhat) + & |
| 691 |
|
qzz_i*(6.0_dp*cz_i*uz_i(1) - 2.0_dp*xhat) ) |
| 692 |
< |
dudy = dudy - 5.0_dp*sw*vterm*riji*yhat - pref * sw * ri4 * ( & |
| 692 |
> |
dudy = dudy - 5.0_dp*sw*vterm*riji*yhat + pref * sw * ri4 * ( & |
| 693 |
|
qxx_i*(6.0_dp*cx_i*ux_i(2) - 2.0_dp*yhat) + & |
| 694 |
|
qyy_i*(6.0_dp*cy_i*uy_i(2) - 2.0_dp*yhat) + & |
| 695 |
|
qzz_i*(6.0_dp*cz_i*uz_i(2) - 2.0_dp*yhat) ) |
| 696 |
< |
dudz = dudz - 5.0_dp*sw*vterm*riji*zhat - pref * sw * ri4 * ( & |
| 696 |
> |
dudz = dudz - 5.0_dp*sw*vterm*riji*zhat + pref * sw * ri4 * ( & |
| 697 |
|
qxx_i*(6.0_dp*cx_i*ux_i(3) - 2.0_dp*zhat) + & |
| 698 |
|
qyy_i*(6.0_dp*cy_i*uy_i(3) - 2.0_dp*zhat) + & |
| 699 |
|
qzz_i*(6.0_dp*cz_i*uz_i(3) - 2.0_dp*zhat) ) |
