| 646 |
|
if (i_is_Charge) then |
| 647 |
|
|
| 648 |
|
if (j_is_Charge) then |
| 649 |
< |
|
| 650 |
< |
if (summationMethod .eq. SHIFTED_POTENTIAL) then |
| 651 |
< |
if (screeningMethod .eq. DAMPED) then |
| 652 |
< |
f0 = derfc(dampingAlpha*rij) |
| 653 |
< |
varEXP = exp(-alpha2*rij*rij) |
| 654 |
< |
f1 = alphaPi*rij*varEXP + f0c |
| 655 |
< |
endif |
| 649 |
> |
if (screeningMethod .eq. DAMPED) then |
| 650 |
> |
f0 = derfc(dampingAlpha*rij) |
| 651 |
> |
varEXP = exp(-alpha2*rij*rij) |
| 652 |
> |
f1 = alphaPi*rij*varEXP + f0 |
| 653 |
> |
endif |
| 654 |
|
|
| 655 |
< |
vterm = pre11 * q_i * q_j * (riji*f0 - rcuti*f0c) |
| 658 |
< |
vpair = vpair + vterm |
| 659 |
< |
epot = epot + sw*vterm |
| 660 |
< |
|
| 661 |
< |
dudr = -sw*pre11*q_i*q_j * riji * riji * f1 |
| 662 |
< |
|
| 663 |
< |
dudx = dudx + dudr * xhat |
| 664 |
< |
dudy = dudy + dudr * yhat |
| 665 |
< |
dudz = dudz + dudr * zhat |
| 655 |
> |
preVal = pre11 * q_i * q_j |
| 656 |
|
|
| 657 |
+ |
if (summationMethod .eq. SHIFTED_POTENTIAL) then |
| 658 |
+ |
vterm = preVal * (riji*f0 - rcuti*f0c) |
| 659 |
+ |
|
| 660 |
+ |
dudr = -sw * preVal * riji * riji * f1 |
| 661 |
+ |
|
| 662 |
|
elseif (summationMethod .eq. SHIFTED_FORCE) then |
| 663 |
< |
if (screeningMethod .eq. DAMPED) then |
| 669 |
< |
f0 = derfc(dampingAlpha*rij) |
| 670 |
< |
varEXP = exp(-alpha2*rij*rij) |
| 671 |
< |
f1 = alphaPi*rij*varEXP + f0 |
| 672 |
< |
endif |
| 673 |
< |
|
| 674 |
< |
vterm = pre11 * q_i * q_j * ( riji*f0 - rcuti*f0c + & |
| 663 |
> |
vterm = preVal * ( riji*f0 - rcuti*f0c + & |
| 664 |
|
f1c*rcuti2*(rij-defaultCutoff) ) |
| 665 |
|
|
| 666 |
< |
vpair = vpair + vterm |
| 667 |
< |
epot = epot + sw*vterm |
| 679 |
< |
|
| 680 |
< |
dudr = -sw*pre11*q_i*q_j * (riji*riji*f1 - rcuti2*f1c) |
| 681 |
< |
|
| 682 |
< |
dudx = dudx + dudr * xhat |
| 683 |
< |
dudy = dudy + dudr * yhat |
| 684 |
< |
dudz = dudz + dudr * zhat |
| 685 |
< |
|
| 666 |
> |
dudr = -sw*preVal * (riji*riji*f1 - rcuti2*f1c) |
| 667 |
> |
|
| 668 |
|
elseif (summationMethod .eq. REACTION_FIELD) then |
| 687 |
– |
preVal = pre11 * q_i * q_j |
| 669 |
|
rfVal = preRF*rij*rij |
| 670 |
|
vterm = preVal * ( riji + rfVal ) |
| 671 |
|
|
| 691 |
– |
vpair = vpair + vterm |
| 692 |
– |
epot = epot + sw*vterm |
| 693 |
– |
|
| 672 |
|
dudr = sw * preVal * ( 2.0d0*rfVal - riji )*riji |
| 673 |
< |
|
| 696 |
< |
dudx = dudx + dudr * xhat |
| 697 |
< |
dudy = dudy + dudr * yhat |
| 698 |
< |
dudz = dudz + dudr * zhat |
| 699 |
< |
|
| 673 |
> |
|
| 674 |
|
else |
| 675 |
< |
vterm = pre11 * q_i * q_j * riji |
| 702 |
< |
vpair = vpair + vterm |
| 703 |
< |
epot = epot + sw*vterm |
| 675 |
> |
vterm = preVal * riji*f0 |
| 676 |
|
|
| 677 |
< |
dudr = - sw * vterm * riji |
| 678 |
< |
|
| 707 |
< |
dudx = dudx + dudr * xhat |
| 708 |
< |
dudy = dudy + dudr * yhat |
| 709 |
< |
dudz = dudz + dudr * zhat |
| 710 |
< |
|
| 677 |
> |
dudr = - sw * preVal * riji*riji*f1 |
| 678 |
> |
|
| 679 |
|
endif |
| 680 |
|
|
| 681 |
+ |
vpair = vpair + vterm |
| 682 |
+ |
epot = epot + sw*vterm |
| 683 |
+ |
|
| 684 |
+ |
dudx = dudx + dudr * xhat |
| 685 |
+ |
dudy = dudy + dudr * yhat |
| 686 |
+ |
dudz = dudz + dudr * zhat |
| 687 |
+ |
|
| 688 |
|
endif |
| 689 |
|
|
| 690 |
|
if (j_is_Dipole) then |
