| 392 |
|
constERFC = derfc(dampingAlpha*defaultCutoff) |
| 393 |
|
invRootPi = 0.56418958354775628695d0 |
| 394 |
|
alphaPi = 2*dampingAlpha*invRootPi |
| 395 |
< |
|
| 395 |
> |
|
| 396 |
|
haveDWAconstants = .true. |
| 397 |
|
endif |
| 398 |
|
endif |
| 448 |
|
real (kind=dp) :: dudx, dudy, dudz |
| 449 |
|
real (kind=dp) :: scale, sc2, bigR |
| 450 |
|
real (kind=dp) :: varERFC, varEXP |
| 451 |
+ |
real (kind=dp) :: limScale |
| 452 |
|
|
| 453 |
|
if (.not.allocated(ElectrostaticMap)) then |
| 454 |
|
call handleError("electrostatic", "no ElectrostaticMap was present before first call of do_electrostatic_pair!") |
| 472 |
|
!! some variables we'll need independent of electrostatic type: |
| 473 |
|
|
| 474 |
|
riji = 1.0d0 / rij |
| 475 |
< |
|
| 475 |
> |
|
| 476 |
|
xhat = d(1) * riji |
| 477 |
|
yhat = d(2) * riji |
| 478 |
|
zhat = d(3) * riji |
| 618 |
|
vpair = vpair + vterm |
| 619 |
|
epot = epot + sw*vterm |
| 620 |
|
|
| 621 |
< |
dudr = -sw*pre11*q_i*q_j * (riji*riji*riji - rcuti2*rcuti) |
| 621 |
> |
dudr = -sw*pre11*q_i*q_j * (riji*riji-rcuti2)*riji |
| 622 |
|
|
| 623 |
|
dudx = dudx + dudr * d(1) |
| 624 |
|
dudy = dudy + dudr * d(2) |
| 632 |
|
vpair = vpair + vterm |
| 633 |
|
epot = epot + sw*vterm |
| 634 |
|
|
| 635 |
< |
dudr = -sw*pre11*q_i*q_j * ( riji*(varERFC*riji*riji & |
| 636 |
< |
+ alphaPi*varEXP) & |
| 637 |
< |
- rcuti*(constERFC*rcuti2 & |
| 638 |
< |
+ alphaPi*constEXP) ) |
| 635 |
> |
dudr = -sw*pre11*q_i*q_j * ( riji*((varERFC*riji*riji & |
| 636 |
> |
+ alphaPi*varEXP) & |
| 637 |
> |
- (constERFC*rcuti2 & |
| 638 |
> |
+ alphaPi*constEXP)) ) |
| 639 |
|
|
| 640 |
|
dudx = dudx + dudr * d(1) |
| 641 |
|
dudy = dudy + dudr * d(2) |
