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 |
|
|