| 75 |
|
!! quadrupoles are measured in 10^-26 esu cm^2 |
| 76 |
|
!! This unit is also known affectionately as an esu centi-barn. |
| 77 |
|
real(kind=dp), parameter :: pre14 = 69.13373d0 |
| 78 |
+ |
|
| 79 |
+ |
real(kind=dp), parameter :: zero = 0.0d0 |
| 80 |
|
|
| 81 |
|
!! variables to handle different summation methods for long-range |
| 82 |
|
!! electrostatics: |
| 552 |
|
if (i_is_SplitDipole) then |
| 553 |
|
d_i = ElectrostaticMap(me1)%split_dipole_distance |
| 554 |
|
endif |
| 555 |
< |
|
| 555 |
> |
duduz_i = zero |
| 556 |
|
endif |
| 557 |
|
|
| 558 |
|
if (i_is_Quadrupole) then |
| 583 |
|
cx_i = ux_i(1)*xhat + ux_i(2)*yhat + ux_i(3)*zhat |
| 584 |
|
cy_i = uy_i(1)*xhat + uy_i(2)*yhat + uy_i(3)*zhat |
| 585 |
|
cz_i = uz_i(1)*xhat + uz_i(2)*yhat + uz_i(3)*zhat |
| 586 |
+ |
dudux_i = zero |
| 587 |
+ |
duduy_i = zero |
| 588 |
+ |
duduz_i = zero |
| 589 |
|
endif |
| 590 |
|
|
| 591 |
|
if (j_is_Charge) then |
| 608 |
|
if (j_is_SplitDipole) then |
| 609 |
|
d_j = ElectrostaticMap(me2)%split_dipole_distance |
| 610 |
|
endif |
| 611 |
+ |
duduz_j = zero |
| 612 |
|
endif |
| 613 |
|
|
| 614 |
|
if (j_is_Quadrupole) then |
| 639 |
|
cx_j = ux_j(1)*xhat + ux_j(2)*yhat + ux_j(3)*zhat |
| 640 |
|
cy_j = uy_j(1)*xhat + uy_j(2)*yhat + uy_j(3)*zhat |
| 641 |
|
cz_j = uz_j(1)*xhat + uz_j(2)*yhat + uz_j(3)*zhat |
| 642 |
+ |
dudux_j = zero |
| 643 |
+ |
duduy_j = zero |
| 644 |
+ |
duduz_j = zero |
| 645 |
|
endif |
| 646 |
|
|
| 647 |
< |
epot = 0.0d0 |
| 648 |
< |
dudx = 0.0d0 |
| 649 |
< |
dudy = 0.0d0 |
| 650 |
< |
dudz = 0.0d0 |
| 642 |
< |
|
| 643 |
< |
dudux_i = 0.0d0 |
| 644 |
< |
duduy_i = 0.0d0 |
| 645 |
< |
duduz_i = 0.0d0 |
| 646 |
< |
|
| 647 |
< |
dudux_j = 0.0d0 |
| 648 |
< |
duduy_j = 0.0d0 |
| 649 |
< |
duduz_j = 0.0d0 |
| 647 |
> |
epot = zero |
| 648 |
> |
dudx = zero |
| 649 |
> |
dudy = zero |
| 650 |
> |
dudz = zero |
| 651 |
|
|
| 652 |
|
if (i_is_Charge) then |
| 653 |
|
|
| 1327 |
|
call checkSummationMethod() |
| 1328 |
|
endif |
| 1329 |
|
|
| 1330 |
< |
dudx = 0.0d0 |
| 1331 |
< |
dudy = 0.0d0 |
| 1332 |
< |
dudz = 0.0d0 |
| 1330 |
> |
dudx = zero |
| 1331 |
> |
dudy = zero |
| 1332 |
> |
dudz = zero |
| 1333 |
|
|
| 1334 |
|
riji = 1.0d0/rij |
| 1335 |
|
|
