54 |
|
|
55 |
|
PRIVATE |
56 |
|
|
57 |
+ |
|
58 |
|
#define __FORTRAN90 |
59 |
+ |
#include "UseTheForce/DarkSide/fInteractionMap.h" |
60 |
|
#include "UseTheForce/DarkSide/fElectrostaticSummationMethod.h" |
61 |
|
|
62 |
+ |
|
63 |
|
!! these prefactors convert the multipole interactions into kcal / mol |
64 |
|
!! all were computed assuming distances are measured in angstroms |
65 |
|
!! Charge-Charge, assuming charges are measured in electrons |
90 |
|
real(kind=dp), save :: rcuti2 = 0.0_dp |
91 |
|
real(kind=dp), save :: rcuti3 = 0.0_dp |
92 |
|
real(kind=dp), save :: rcuti4 = 0.0_dp |
93 |
< |
|
94 |
< |
|
93 |
> |
real(kind=dp), save :: alphaPi = 0.0_dp |
94 |
> |
real(kind=dp), save :: invRootPi = 0.0_dp |
95 |
> |
|
96 |
> |
#ifdef __IFC |
97 |
> |
! error function for ifc version > 7. |
98 |
> |
double precision, external :: derfc |
99 |
> |
#endif |
100 |
> |
|
101 |
|
public :: setElectrostaticSummationMethod |
102 |
|
public :: setElectrostaticCutoffRadius |
103 |
|
public :: setDampedWolfAlpha |
138 |
|
endif |
139 |
|
|
140 |
|
summationMethod = the_ESM |
141 |
+ |
|
142 |
|
end subroutine setElectrostaticSummationMethod |
143 |
|
|
144 |
|
subroutine setElectrostaticCutoffRadius(thisRcut) |
392 |
|
endif |
393 |
|
|
394 |
|
constEXP = exp(-dampingAlpha*dampingAlpha*defaultCutoff*defaultCutoff) |
395 |
< |
constERFC = erfc(dampingAlpha*defaultCutoff) |
396 |
< |
|
395 |
> |
constERFC = derfc(dampingAlpha*defaultCutoff) |
396 |
> |
invRootPi = 0.56418958354775628695d0 |
397 |
> |
alphaPi = 2*dampingAlpha*invRootPi |
398 |
> |
|
399 |
|
haveDWAconstants = .true. |
400 |
|
endif |
401 |
|
endif |
424 |
|
real(kind=dp), intent(inout) :: vpair |
425 |
|
real(kind=dp), intent(inout), dimension(3) :: fpair |
426 |
|
|
427 |
< |
real( kind = dp ) :: pot, swi |
427 |
> |
real( kind = dp ) :: pot |
428 |
|
real( kind = dp ), dimension(9,nLocal) :: eFrame |
429 |
|
real( kind = dp ), dimension(3,nLocal) :: f |
430 |
|
real( kind = dp ), dimension(3,nLocal) :: t |
449 |
|
real (kind=dp) :: pref, vterm, epot, dudr, vterm1, vterm2 |
450 |
|
real (kind=dp) :: xhat, yhat, zhat |
451 |
|
real (kind=dp) :: dudx, dudy, dudz |
452 |
< |
real (kind=dp) :: scale, sc2, bigR, switcher, dswitcher |
452 |
> |
real (kind=dp) :: scale, sc2, bigR |
453 |
> |
real (kind=dp) :: varERFC, varEXP |
454 |
> |
real (kind=dp) :: limScale |
455 |
|
|
456 |
|
if (.not.allocated(ElectrostaticMap)) then |
457 |
|
call handleError("electrostatic", "no ElectrostaticMap was present before first call of do_electrostatic_pair!") |
460 |
|
|
461 |
|
if (.not.summationMethodChecked) then |
462 |
|
call checkSummationMethod() |
463 |
+ |
|
464 |
|
endif |
465 |
|
|
466 |
|
|
475 |
|
!! some variables we'll need independent of electrostatic type: |
476 |
|
|
477 |
|
riji = 1.0d0 / rij |
478 |
< |
|
478 |
> |
|
479 |
|
xhat = d(1) * riji |
480 |
|
yhat = d(2) * riji |
481 |
|
zhat = d(3) * riji |
482 |
|
|
468 |
– |
swi = 1.0d0 / sw |
469 |
– |
|
483 |
|
!! logicals |
484 |
|
i_is_Charge = ElectrostaticMap(me1)%is_Charge |
485 |
|
i_is_Dipole = ElectrostaticMap(me1)%is_Dipole |
598 |
|
cz_j = uz_j(1)*xhat + uz_j(2)*yhat + uz_j(3)*zhat |
599 |
|
endif |
600 |
|
|
588 |
– |
!!$ switcher = 1.0d0 |
589 |
– |
!!$ dswitcher = 0.0d0 |
590 |
– |
!!$ ebalance = 0.0d0 |
591 |
– |
!!$ ! weaken the dipole interaction at close range for TAP water |
592 |
– |
!!$ if (j_is_Tap .and. i_is_Tap) then |
593 |
– |
!!$ call calc_switch(rij, mu_i, switcher, dswitcher) |
594 |
– |
!!$ endif |
595 |
– |
|
601 |
|
epot = 0.0_dp |
602 |
|
dudx = 0.0_dp |
603 |
|
dudy = 0.0_dp |
615 |
|
|
616 |
|
if (j_is_Charge) then |
617 |
|
|
618 |
< |
if (summationMethod .eq. 1) then |
618 |
> |
if (summationMethod .eq. UNDAMPED_WOLF) then |
619 |
> |
|
620 |
|
vterm = pre11 * q_i * q_j * (riji - rcuti) |
621 |
+ |
vpair = vpair + vterm |
622 |
+ |
epot = epot + sw*vterm |
623 |
+ |
|
624 |
+ |
dudr = -sw*pre11*q_i*q_j * (riji*riji-rcuti2)*riji |
625 |
+ |
|
626 |
+ |
dudx = dudx + dudr * d(1) |
627 |
+ |
dudy = dudy + dudr * d(2) |
628 |
+ |
dudz = dudz + dudr * d(3) |
629 |
|
|
630 |
+ |
elseif (summationMethod .eq. DAMPED_WOLF) then |
631 |
+ |
|
632 |
+ |
varERFC = derfc(dampingAlpha*rij) |
633 |
+ |
varEXP = exp(-dampingAlpha*dampingAlpha*rij*rij) |
634 |
+ |
vterm = pre11 * q_i * q_j * (varERFC*riji - constERFC*rcuti) |
635 |
|
vpair = vpair + vterm |
636 |
< |
epot = epot + sw * vterm |
636 |
> |
epot = epot + sw*vterm |
637 |
|
|
638 |
< |
dudr = - sw * pre11 * q_i * q_j * (riji*riji*riji - rcuti2*rcuti) |
638 |
> |
dudr = -sw*pre11*q_i*q_j * ( riji*((varERFC*riji*riji & |
639 |
> |
+ alphaPi*varEXP) & |
640 |
> |
- (constERFC*rcuti2 & |
641 |
> |
+ alphaPi*constEXP)) ) |
642 |
|
|
643 |
|
dudx = dudx + dudr * d(1) |
644 |
|
dudy = dudy + dudr * d(2) |
645 |
|
dudz = dudz + dudr * d(3) |
646 |
|
|
647 |
|
else |
626 |
– |
vterm = pre11 * q_i * q_j * riji |
648 |
|
|
649 |
+ |
vterm = pre11 * q_i * q_j * riji |
650 |
|
vpair = vpair + vterm |
651 |
< |
epot = epot + sw * vterm |
651 |
> |
epot = epot + sw*vterm |
652 |
|
|
653 |
|
dudr = - sw * vterm * riji |
654 |
|
|
662 |
|
|
663 |
|
if (j_is_Dipole) then |
664 |
|
|
665 |
< |
pref = sw * pre12 * q_i * mu_j |
665 |
> |
pref = pre12 * q_i * mu_j |
666 |
|
|
667 |
< |
if (summationMethod .eq. 1) then |
667 |
> |
if (summationMethod .eq. UNDAMPED_WOLF) then |
668 |
|
ri2 = riji * riji |
669 |
|
ri3 = ri2 * riji |
670 |
|
|
671 |
+ |
pref = pre12 * q_i * mu_j |
672 |
|
vterm = - pref * ct_j * (ri2 - rcuti2) |
673 |
< |
vpair = vpair + swi*vterm |
674 |
< |
epot = epot + vterm |
673 |
> |
vpair = vpair + vterm |
674 |
> |
epot = epot + sw*vterm |
675 |
|
|
676 |
|
!! this has a + sign in the () because the rij vector is |
677 |
|
!! r_j - r_i and the charge-dipole potential takes the origin |
678 |
|
!! as the point dipole, which is atom j in this case. |
679 |
|
|
680 |
< |
dudx = dudx - pref * ( ri3*( uz_j(1) - 3.0d0*ct_j*xhat) & |
680 |
> |
dudx = dudx - sw*pref * ( ri3*( uz_j(1) - 3.0d0*ct_j*xhat) & |
681 |
|
- rcuti3*( uz_j(1) - 3.0d0*ct_j*d(1)*rcuti ) ) |
682 |
< |
dudy = dudy - pref * ( ri3*( uz_j(2) - 3.0d0*ct_j*yhat) & |
682 |
> |
dudy = dudy - sw*pref * ( ri3*( uz_j(2) - 3.0d0*ct_j*yhat) & |
683 |
|
- rcuti3*( uz_j(2) - 3.0d0*ct_j*d(2)*rcuti ) ) |
684 |
< |
dudz = dudz - pref * ( ri3*( uz_j(3) - 3.0d0*ct_j*zhat) & |
684 |
> |
dudz = dudz - sw*pref * ( ri3*( uz_j(3) - 3.0d0*ct_j*zhat) & |
685 |
|
- rcuti3*( uz_j(3) - 3.0d0*ct_j*d(3)*rcuti ) ) |
686 |
|
|
687 |
< |
duduz_j(1) = duduz_j(1) - pref*( ri2*xhat - d(1)*rcuti3 ) |
688 |
< |
duduz_j(2) = duduz_j(2) - pref*( ri2*yhat - d(2)*rcuti3 ) |
689 |
< |
duduz_j(3) = duduz_j(3) - pref*( ri2*zhat - d(3)*rcuti3 ) |
687 |
> |
duduz_j(1) = duduz_j(1) - sw*pref*( ri2*xhat - d(1)*rcuti3 ) |
688 |
> |
duduz_j(2) = duduz_j(2) - sw*pref*( ri2*yhat - d(2)*rcuti3 ) |
689 |
> |
duduz_j(3) = duduz_j(3) - sw*pref*( ri2*zhat - d(3)*rcuti3 ) |
690 |
|
|
691 |
|
else |
692 |
|
if (j_is_SplitDipole) then |
701 |
|
ri2 = ri * ri |
702 |
|
ri3 = ri2 * ri |
703 |
|
sc2 = scale * scale |
704 |
< |
|
704 |
> |
|
705 |
> |
pref = pre12 * q_i * mu_j |
706 |
|
vterm = - pref * ct_j * ri2 * scale |
707 |
< |
vpair = vpair + swi * vterm |
708 |
< |
epot = epot + vterm |
707 |
> |
vpair = vpair + vterm |
708 |
> |
epot = epot + sw*vterm |
709 |
|
|
710 |
|
!! this has a + sign in the () because the rij vector is |
711 |
|
!! r_j - r_i and the charge-dipole potential takes the origin |
712 |
|
!! as the point dipole, which is atom j in this case. |
713 |
|
|
714 |
< |
dudx = dudx - pref * ri3 * ( uz_j(1) - 3.0d0*ct_j*xhat*sc2) |
715 |
< |
dudy = dudy - pref * ri3 * ( uz_j(2) - 3.0d0*ct_j*yhat*sc2) |
716 |
< |
dudz = dudz - pref * ri3 * ( uz_j(3) - 3.0d0*ct_j*zhat*sc2) |
714 |
> |
dudx = dudx - sw*pref * ri3 * ( uz_j(1) - 3.0d0*ct_j*xhat*sc2) |
715 |
> |
dudy = dudy - sw*pref * ri3 * ( uz_j(2) - 3.0d0*ct_j*yhat*sc2) |
716 |
> |
dudz = dudz - sw*pref * ri3 * ( uz_j(3) - 3.0d0*ct_j*zhat*sc2) |
717 |
|
|
718 |
< |
duduz_j(1) = duduz_j(1) - pref * ri2 * xhat * scale |
719 |
< |
duduz_j(2) = duduz_j(2) - pref * ri2 * yhat * scale |
720 |
< |
duduz_j(3) = duduz_j(3) - pref * ri2 * zhat * scale |
718 |
> |
duduz_j(1) = duduz_j(1) - sw*pref * ri2 * xhat * scale |
719 |
> |
duduz_j(2) = duduz_j(2) - sw*pref * ri2 * yhat * scale |
720 |
> |
duduz_j(3) = duduz_j(3) - sw*pref * ri2 * zhat * scale |
721 |
|
|
722 |
|
endif |
723 |
|
endif |
730 |
|
cy2 = cy_j * cy_j |
731 |
|
cz2 = cz_j * cz_j |
732 |
|
|
733 |
< |
|
734 |
< |
pref = sw * pre14 * q_i / 3.0_dp |
711 |
< |
|
712 |
< |
if (summationMethod .eq. 1) then |
733 |
> |
if (summationMethod .eq. UNDAMPED_WOLF) then |
734 |
> |
pref = pre14 * q_i / 3.0_dp |
735 |
|
vterm1 = pref * ri3*( qxx_j * (3.0_dp*cx2 - 1.0_dp) + & |
736 |
|
qyy_j * (3.0_dp*cy2 - 1.0_dp) + & |
737 |
|
qzz_j * (3.0_dp*cz2 - 1.0_dp) ) |
738 |
|
vterm2 = pref * rcuti3*( qxx_j * (3.0_dp*cx2 - 1.0_dp) + & |
739 |
|
qyy_j * (3.0_dp*cy2 - 1.0_dp) + & |
740 |
|
qzz_j * (3.0_dp*cz2 - 1.0_dp) ) |
741 |
< |
vpair = vpair + swi*( vterm1 - vterm2 ) |
742 |
< |
epot = epot + ( vterm1 - vterm2 ) |
741 |
> |
vpair = vpair + ( vterm1 - vterm2 ) |
742 |
> |
epot = epot + sw*( vterm1 - vterm2 ) |
743 |
|
|
744 |
|
dudx = dudx - (5.0_dp * & |
745 |
< |
(vterm1*riji*xhat - vterm2*rcuti2*d(1))) + pref * ( & |
745 |
> |
(vterm1*riji*xhat - vterm2*rcuti2*d(1))) + sw*pref * ( & |
746 |
|
(ri4 - rcuti4)*(qxx_j*(6.0_dp*cx_j*ux_j(1)) - & |
747 |
|
qxx_j*2.0_dp*(xhat - rcuti*d(1))) + & |
748 |
|
(ri4 - rcuti4)*(qyy_j*(6.0_dp*cy_j*uy_j(1)) - & |
750 |
|
(ri4 - rcuti4)*(qzz_j*(6.0_dp*cz_j*uz_j(1)) - & |
751 |
|
qzz_j*2.0_dp*(xhat - rcuti*d(1))) ) |
752 |
|
dudy = dudy - (5.0_dp * & |
753 |
< |
(vterm1*riji*yhat - vterm2*rcuti2*d(2))) + pref * ( & |
753 |
> |
(vterm1*riji*yhat - vterm2*rcuti2*d(2))) + sw*pref * ( & |
754 |
|
(ri4 - rcuti4)*(qxx_j*(6.0_dp*cx_j*ux_j(2)) - & |
755 |
|
qxx_j*2.0_dp*(yhat - rcuti*d(2))) + & |
756 |
|
(ri4 - rcuti4)*(qyy_j*(6.0_dp*cy_j*uy_j(2)) - & |
758 |
|
(ri4 - rcuti4)*(qzz_j*(6.0_dp*cz_j*uz_j(2)) - & |
759 |
|
qzz_j*2.0_dp*(yhat - rcuti*d(2))) ) |
760 |
|
dudz = dudz - (5.0_dp * & |
761 |
< |
(vterm1*riji*zhat - vterm2*rcuti2*d(3))) + pref * ( & |
761 |
> |
(vterm1*riji*zhat - vterm2*rcuti2*d(3))) + sw*pref * ( & |
762 |
|
(ri4 - rcuti4)*(qxx_j*(6.0_dp*cx_j*ux_j(3)) - & |
763 |
|
qxx_j*2.0_dp*(zhat - rcuti*d(3))) + & |
764 |
|
(ri4 - rcuti4)*(qyy_j*(6.0_dp*cy_j*uy_j(3)) - & |
766 |
|
(ri4 - rcuti4)*(qzz_j*(6.0_dp*cz_j*uz_j(3)) - & |
767 |
|
qzz_j*2.0_dp*(zhat - rcuti*d(3))) ) |
768 |
|
|
769 |
< |
dudux_j(1) = dudux_j(1) + pref * (ri3*(qxx_j*6.0_dp*cx_j*xhat) - & |
769 |
> |
dudux_j(1) = dudux_j(1) + sw*pref*(ri3*(qxx_j*6.0_dp*cx_j*xhat) -& |
770 |
|
rcuti4*(qxx_j*6.0_dp*cx_j*d(1))) |
771 |
< |
dudux_j(2) = dudux_j(2) + pref * (ri3*(qxx_j*6.0_dp*cx_j*yhat) - & |
771 |
> |
dudux_j(2) = dudux_j(2) + sw*pref*(ri3*(qxx_j*6.0_dp*cx_j*yhat) -& |
772 |
|
rcuti4*(qxx_j*6.0_dp*cx_j*d(2))) |
773 |
< |
dudux_j(3) = dudux_j(3) + pref * (ri3*(qxx_j*6.0_dp*cx_j*zhat) - & |
773 |
> |
dudux_j(3) = dudux_j(3) + sw*pref*(ri3*(qxx_j*6.0_dp*cx_j*zhat) -& |
774 |
|
rcuti4*(qxx_j*6.0_dp*cx_j*d(3))) |
775 |
|
|
776 |
< |
duduy_j(1) = duduy_j(1) + pref * (ri3*(qyy_j*6.0_dp*cy_j*xhat) - & |
776 |
> |
duduy_j(1) = duduy_j(1) + sw*pref*(ri3*(qyy_j*6.0_dp*cy_j*xhat) -& |
777 |
|
rcuti4*(qyy_j*6.0_dp*cx_j*d(1))) |
778 |
< |
duduy_j(2) = duduy_j(2) + pref * (ri3*(qyy_j*6.0_dp*cy_j*yhat) - & |
778 |
> |
duduy_j(2) = duduy_j(2) + sw*pref*(ri3*(qyy_j*6.0_dp*cy_j*yhat) -& |
779 |
|
rcuti4*(qyy_j*6.0_dp*cx_j*d(2))) |
780 |
< |
duduy_j(3) = duduy_j(3) + pref * (ri3*(qyy_j*6.0_dp*cy_j*zhat) - & |
780 |
> |
duduy_j(3) = duduy_j(3) + sw*pref*(ri3*(qyy_j*6.0_dp*cy_j*zhat) -& |
781 |
|
rcuti4*(qyy_j*6.0_dp*cx_j*d(3))) |
782 |
|
|
783 |
< |
duduz_j(1) = duduz_j(1) + pref * (ri3*(qzz_j*6.0_dp*cz_j*xhat) - & |
783 |
> |
duduz_j(1) = duduz_j(1) + sw*pref*(ri3*(qzz_j*6.0_dp*cz_j*xhat) -& |
784 |
|
rcuti4*(qzz_j*6.0_dp*cx_j*d(1))) |
785 |
< |
duduz_j(2) = duduz_j(2) + pref * (ri3*(qzz_j*6.0_dp*cz_j*yhat) - & |
785 |
> |
duduz_j(2) = duduz_j(2) + sw*pref*(ri3*(qzz_j*6.0_dp*cz_j*yhat) -& |
786 |
|
rcuti4*(qzz_j*6.0_dp*cx_j*d(2))) |
787 |
< |
duduz_j(3) = duduz_j(3) + pref * (ri3*(qzz_j*6.0_dp*cz_j*zhat) - & |
787 |
> |
duduz_j(3) = duduz_j(3) + sw*pref*(ri3*(qzz_j*6.0_dp*cz_j*zhat) -& |
788 |
|
rcuti4*(qzz_j*6.0_dp*cx_j*d(3))) |
789 |
|
|
790 |
|
else |
791 |
+ |
pref = pre14 * q_i / 3.0_dp |
792 |
|
vterm = pref * ri3 * (qxx_j * (3.0_dp*cx2 - 1.0_dp) + & |
793 |
|
qyy_j * (3.0_dp*cy2 - 1.0_dp) + & |
794 |
|
qzz_j * (3.0_dp*cz2 - 1.0_dp)) |
795 |
< |
vpair = vpair + swi * vterm |
796 |
< |
epot = epot + vterm |
795 |
> |
vpair = vpair + vterm |
796 |
> |
epot = epot + sw*vterm |
797 |
|
|
798 |
< |
dudx = dudx - 5.0_dp*vterm*riji*xhat + pref * ri4 * ( & |
798 |
> |
dudx = dudx - 5.0_dp*sw*vterm*riji*xhat + sw*pref * ri4 * ( & |
799 |
|
qxx_j*(6.0_dp*cx_j*ux_j(1) - 2.0_dp*xhat) + & |
800 |
|
qyy_j*(6.0_dp*cy_j*uy_j(1) - 2.0_dp*xhat) + & |
801 |
|
qzz_j*(6.0_dp*cz_j*uz_j(1) - 2.0_dp*xhat) ) |
802 |
< |
dudy = dudy - 5.0_dp*vterm*riji*yhat + pref * ri4 * ( & |
802 |
> |
dudy = dudy - 5.0_dp*sw*vterm*riji*yhat + sw*pref * ri4 * ( & |
803 |
|
qxx_j*(6.0_dp*cx_j*ux_j(2) - 2.0_dp*yhat) + & |
804 |
|
qyy_j*(6.0_dp*cy_j*uy_j(2) - 2.0_dp*yhat) + & |
805 |
|
qzz_j*(6.0_dp*cz_j*uz_j(2) - 2.0_dp*yhat) ) |
806 |
< |
dudz = dudz - 5.0_dp*vterm*riji*zhat + pref * ri4 * ( & |
806 |
> |
dudz = dudz - 5.0_dp*sw*vterm*riji*zhat + sw*pref * ri4 * ( & |
807 |
|
qxx_j*(6.0_dp*cx_j*ux_j(3) - 2.0_dp*zhat) + & |
808 |
|
qyy_j*(6.0_dp*cy_j*uy_j(3) - 2.0_dp*zhat) + & |
809 |
|
qzz_j*(6.0_dp*cz_j*uz_j(3) - 2.0_dp*zhat) ) |
810 |
|
|
811 |
< |
dudux_j(1) = dudux_j(1) + pref * ri3*(qxx_j*6.0_dp*cx_j*xhat) |
812 |
< |
dudux_j(2) = dudux_j(2) + pref * ri3*(qxx_j*6.0_dp*cx_j*yhat) |
813 |
< |
dudux_j(3) = dudux_j(3) + pref * ri3*(qxx_j*6.0_dp*cx_j*zhat) |
811 |
> |
dudux_j(1) = dudux_j(1) + sw*pref * ri3*(qxx_j*6.0_dp*cx_j*xhat) |
812 |
> |
dudux_j(2) = dudux_j(2) + sw*pref * ri3*(qxx_j*6.0_dp*cx_j*yhat) |
813 |
> |
dudux_j(3) = dudux_j(3) + sw*pref * ri3*(qxx_j*6.0_dp*cx_j*zhat) |
814 |
|
|
815 |
< |
duduy_j(1) = duduy_j(1) + pref * ri3*(qyy_j*6.0_dp*cy_j*xhat) |
816 |
< |
duduy_j(2) = duduy_j(2) + pref * ri3*(qyy_j*6.0_dp*cy_j*yhat) |
817 |
< |
duduy_j(3) = duduy_j(3) + pref * ri3*(qyy_j*6.0_dp*cy_j*zhat) |
815 |
> |
duduy_j(1) = duduy_j(1) + sw*pref * ri3*(qyy_j*6.0_dp*cy_j*xhat) |
816 |
> |
duduy_j(2) = duduy_j(2) + sw*pref * ri3*(qyy_j*6.0_dp*cy_j*yhat) |
817 |
> |
duduy_j(3) = duduy_j(3) + sw*pref * ri3*(qyy_j*6.0_dp*cy_j*zhat) |
818 |
|
|
819 |
< |
duduz_j(1) = duduz_j(1) + pref * ri3*(qzz_j*6.0_dp*cz_j*xhat) |
820 |
< |
duduz_j(2) = duduz_j(2) + pref * ri3*(qzz_j*6.0_dp*cz_j*yhat) |
821 |
< |
duduz_j(3) = duduz_j(3) + pref * ri3*(qzz_j*6.0_dp*cz_j*zhat) |
819 |
> |
duduz_j(1) = duduz_j(1) + sw*pref * ri3*(qzz_j*6.0_dp*cz_j*xhat) |
820 |
> |
duduz_j(2) = duduz_j(2) + sw*pref * ri3*(qzz_j*6.0_dp*cz_j*yhat) |
821 |
> |
duduz_j(3) = duduz_j(3) + sw*pref * ri3*(qzz_j*6.0_dp*cz_j*zhat) |
822 |
|
|
823 |
|
endif |
824 |
|
endif |
827 |
|
if (i_is_Dipole) then |
828 |
|
|
829 |
|
if (j_is_Charge) then |
830 |
< |
|
831 |
< |
pref = sw * pre12 * q_j * mu_i |
832 |
< |
|
833 |
< |
if (summationMethod .eq. 1) then |
830 |
> |
|
831 |
> |
pref = pre12 * q_j * mu_i |
832 |
> |
|
833 |
> |
if (summationMethod .eq. UNDAMPED_WOLF) then |
834 |
|
ri2 = riji * riji |
835 |
|
ri3 = ri2 * riji |
836 |
|
|
837 |
+ |
pref = pre12 * q_j * mu_i |
838 |
|
vterm = pref * ct_i * (ri2 - rcuti2) |
839 |
< |
vpair = vpair + swi * vterm |
840 |
< |
epot = epot + vterm |
839 |
> |
vpair = vpair + vterm |
840 |
> |
epot = epot + sw*vterm |
841 |
|
|
842 |
|
!! this has a + sign in the () because the rij vector is |
843 |
|
!! r_j - r_i and the charge-dipole potential takes the origin |
844 |
|
!! as the point dipole, which is atom j in this case. |
845 |
|
|
846 |
< |
dudx = dudx + pref * ( ri3*( uz_i(1) - 3.0d0*ct_i*xhat) & |
846 |
> |
dudx = dudx + sw*pref * ( ri3*( uz_i(1) - 3.0d0*ct_i*xhat) & |
847 |
|
- rcuti3*( uz_i(1) - 3.0d0*ct_i*d(1)*rcuti ) ) |
848 |
< |
dudy = dudy + pref * ( ri3*( uz_i(2) - 3.0d0*ct_i*yhat) & |
848 |
> |
dudy = dudy + sw*pref * ( ri3*( uz_i(2) - 3.0d0*ct_i*yhat) & |
849 |
|
- rcuti3*( uz_i(2) - 3.0d0*ct_i*d(2)*rcuti ) ) |
850 |
< |
dudz = dudz + pref * ( ri3*( uz_i(3) - 3.0d0*ct_i*zhat) & |
850 |
> |
dudz = dudz + sw*pref * ( ri3*( uz_i(3) - 3.0d0*ct_i*zhat) & |
851 |
|
- rcuti3*( uz_i(3) - 3.0d0*ct_i*d(3)*rcuti ) ) |
852 |
|
|
853 |
< |
duduz_i(1) = duduz_i(1) - pref*( ri2*xhat - d(1)*rcuti3 ) |
854 |
< |
duduz_i(2) = duduz_i(2) - pref*( ri2*yhat - d(2)*rcuti3 ) |
855 |
< |
duduz_i(3) = duduz_i(3) - pref*( ri2*zhat - d(3)*rcuti3 ) |
853 |
> |
duduz_i(1) = duduz_i(1) - sw*pref*( ri2*xhat - d(1)*rcuti3 ) |
854 |
> |
duduz_i(2) = duduz_i(2) - sw*pref*( ri2*yhat - d(2)*rcuti3 ) |
855 |
> |
duduz_i(3) = duduz_i(3) - sw*pref*( ri2*zhat - d(3)*rcuti3 ) |
856 |
|
|
857 |
|
else |
858 |
|
if (i_is_SplitDipole) then |
867 |
|
ri2 = ri * ri |
868 |
|
ri3 = ri2 * ri |
869 |
|
sc2 = scale * scale |
870 |
< |
|
870 |
> |
|
871 |
> |
pref = pre12 * q_j * mu_i |
872 |
|
vterm = pref * ct_i * ri2 * scale |
873 |
< |
vpair = vpair + swi * vterm |
874 |
< |
epot = epot + vterm |
873 |
> |
vpair = vpair + vterm |
874 |
> |
epot = epot + sw*vterm |
875 |
|
|
876 |
< |
dudx = dudx + pref * ri3 * ( uz_i(1) - 3.0d0 * ct_i * xhat*sc2) |
877 |
< |
dudy = dudy + pref * ri3 * ( uz_i(2) - 3.0d0 * ct_i * yhat*sc2) |
878 |
< |
dudz = dudz + pref * ri3 * ( uz_i(3) - 3.0d0 * ct_i * zhat*sc2) |
876 |
> |
dudx = dudx + sw*pref * ri3 * ( uz_i(1) - 3.0d0 * ct_i * xhat*sc2) |
877 |
> |
dudy = dudy + sw*pref * ri3 * ( uz_i(2) - 3.0d0 * ct_i * yhat*sc2) |
878 |
> |
dudz = dudz + sw*pref * ri3 * ( uz_i(3) - 3.0d0 * ct_i * zhat*sc2) |
879 |
|
|
880 |
< |
duduz_i(1) = duduz_i(1) + pref * ri2 * xhat * scale |
881 |
< |
duduz_i(2) = duduz_i(2) + pref * ri2 * yhat * scale |
882 |
< |
duduz_i(3) = duduz_i(3) + pref * ri2 * zhat * scale |
880 |
> |
duduz_i(1) = duduz_i(1) + sw*pref * ri2 * xhat * scale |
881 |
> |
duduz_i(2) = duduz_i(2) + sw*pref * ri2 * yhat * scale |
882 |
> |
duduz_i(3) = duduz_i(3) + sw*pref * ri2 * zhat * scale |
883 |
|
endif |
884 |
|
endif |
885 |
< |
|
885 |
> |
|
886 |
|
if (j_is_Dipole) then |
887 |
|
|
888 |
< |
pref = sw * pre22 * mu_i * mu_j |
864 |
< |
|
865 |
< |
if (summationMethod .eq. 1) then |
888 |
> |
if (summationMethod .eq. UNDAMPED_WOLF) then |
889 |
|
ri2 = riji * riji |
890 |
|
ri3 = ri2 * riji |
891 |
|
ri4 = ri2 * ri2 |
892 |
|
|
893 |
+ |
pref = pre22 * mu_i * mu_j |
894 |
|
vterm = pref * (ri3 - rcuti3) * (ct_ij - 3.0d0 * ct_i * ct_j) |
895 |
< |
vpair = vpair + swi * vterm |
896 |
< |
epot = epot + vterm |
895 |
> |
vpair = vpair + vterm |
896 |
> |
epot = epot + sw*vterm |
897 |
|
|
898 |
|
a1 = 5.0d0 * ct_i * ct_j - ct_ij |
899 |
|
|
900 |
< |
dudx = dudx + pref*3.0d0*ri4 & |
901 |
< |
*(a1*xhat-ct_i*uz_j(1)-ct_j*uz_i(1)) - & |
902 |
< |
pref*3.0d0*rcuti4*(a1*rcuti*d(1)-ct_i*uz_j(1)-ct_j*uz_i(1)) |
903 |
< |
dudy = dudy + pref*3.0d0*ri4 & |
904 |
< |
*(a1*yhat-ct_i*uz_j(2)-ct_j*uz_i(2)) - & |
905 |
< |
pref*3.0d0*rcuti4*(a1*rcuti*d(2)-ct_i*uz_j(2)-ct_j*uz_i(2)) |
906 |
< |
dudz = dudz + pref*3.0d0*ri4 & |
907 |
< |
*(a1*zhat-ct_i*uz_j(3)-ct_j*uz_i(3)) - & |
908 |
< |
pref*3.0d0*rcuti4*(a1*rcuti*d(3)-ct_i*uz_j(3)-ct_j*uz_i(3)) |
900 |
> |
dudx = dudx + sw*pref*3.0d0*ri4 & |
901 |
> |
* (a1*xhat-ct_i*uz_j(1)-ct_j*uz_i(1)) & |
902 |
> |
- sw*pref*3.0d0*rcuti4 & |
903 |
> |
* (a1*rcuti*d(1)-ct_i*uz_j(1)-ct_j*uz_i(1)) |
904 |
> |
dudy = dudy + sw*pref*3.0d0*ri4 & |
905 |
> |
* (a1*yhat-ct_i*uz_j(2)-ct_j*uz_i(2)) & |
906 |
> |
- sw*pref*3.0d0*rcuti4 & |
907 |
> |
* (a1*rcuti*d(2)-ct_i*uz_j(2)-ct_j*uz_i(2)) |
908 |
> |
dudz = dudz + sw*pref*3.0d0*ri4 & |
909 |
> |
* (a1*zhat-ct_i*uz_j(3)-ct_j*uz_i(3)) & |
910 |
> |
- sw*pref*3.0d0*rcuti4 & |
911 |
> |
* (a1*rcuti*d(3)-ct_i*uz_j(3)-ct_j*uz_i(3)) |
912 |
|
|
913 |
< |
duduz_i(1) = duduz_i(1) + pref*(ri3*(uz_j(1) - 3.0d0*ct_j*xhat) & |
913 |
> |
duduz_i(1) = duduz_i(1) + sw*pref*(ri3*(uz_j(1)-3.0d0*ct_j*xhat) & |
914 |
|
- rcuti3*(uz_j(1) - 3.0d0*ct_j*d(1)*rcuti)) |
915 |
< |
duduz_i(2) = duduz_i(2) + pref*(ri3*(uz_j(2) - 3.0d0*ct_j*yhat) & |
915 |
> |
duduz_i(2) = duduz_i(2) + sw*pref*(ri3*(uz_j(2)-3.0d0*ct_j*yhat) & |
916 |
|
- rcuti3*(uz_j(2) - 3.0d0*ct_j*d(2)*rcuti)) |
917 |
< |
duduz_i(3) = duduz_i(3) + pref*(ri3*(uz_j(3) - 3.0d0*ct_j*zhat) & |
917 |
> |
duduz_i(3) = duduz_i(3) + sw*pref*(ri3*(uz_j(3)-3.0d0*ct_j*zhat) & |
918 |
|
- rcuti3*(uz_j(3) - 3.0d0*ct_j*d(3)*rcuti)) |
919 |
< |
duduz_j(1) = duduz_j(1) + pref*(ri3*(uz_i(1) - 3.0d0*ct_i*xhat) & |
919 |
> |
duduz_j(1) = duduz_j(1) + sw*pref*(ri3*(uz_i(1)-3.0d0*ct_i*xhat) & |
920 |
|
- rcuti3*(uz_i(1) - 3.0d0*ct_i*d(1)*rcuti)) |
921 |
< |
duduz_j(2) = duduz_j(2) + pref*(ri3*(uz_i(2) - 3.0d0*ct_i*yhat) & |
921 |
> |
duduz_j(2) = duduz_j(2) + sw*pref*(ri3*(uz_i(2)-3.0d0*ct_i*yhat) & |
922 |
|
- rcuti3*(uz_i(2) - 3.0d0*ct_i*d(2)*rcuti)) |
923 |
< |
duduz_j(3) = duduz_j(3) + pref*(ri3*(uz_i(3) - 3.0d0*ct_i*zhat) & |
923 |
> |
duduz_j(3) = duduz_j(3) + sw*pref*(ri3*(uz_i(3)-3.0d0*ct_i*zhat) & |
924 |
|
- rcuti3*(uz_i(3) - 3.0d0*ct_i*d(3)*rcuti)) |
925 |
+ |
|
926 |
|
else |
899 |
– |
|
927 |
|
if (i_is_SplitDipole) then |
928 |
|
if (j_is_SplitDipole) then |
929 |
|
BigR = sqrt(r2 + 0.25_dp * d_i * d_i + 0.25_dp * d_j * d_j) |
950 |
|
ri4 = ri2 * ri2 |
951 |
|
sc2 = scale * scale |
952 |
|
|
953 |
+ |
pref = pre22 * mu_i * mu_j |
954 |
|
vterm = pref * ri3 * (ct_ij - 3.0d0 * ct_i * ct_j * sc2) |
955 |
< |
vpair = vpair + swi * vterm |
956 |
< |
epot = epot + vterm |
955 |
> |
vpair = vpair + vterm |
956 |
> |
epot = epot + sw*vterm |
957 |
|
|
958 |
|
a1 = 5.0d0 * ct_i * ct_j * sc2 - ct_ij |
959 |
|
|
960 |
< |
dudx = dudx + pref*3.0d0*ri4*scale & |
961 |
< |
*(a1*xhat-ct_i*uz_j(1)-ct_j*uz_i(1)) |
962 |
< |
dudy = dudy + pref*3.0d0*ri4*scale & |
963 |
< |
*(a1*yhat-ct_i*uz_j(2)-ct_j*uz_i(2)) |
964 |
< |
dudz = dudz + pref*3.0d0*ri4*scale & |
965 |
< |
*(a1*zhat-ct_i*uz_j(3)-ct_j*uz_i(3)) |
960 |
> |
dudx = dudx + sw*pref*3.0d0*ri4*scale & |
961 |
> |
*(a1*xhat-ct_i*uz_j(1)-ct_j*uz_i(1)) |
962 |
> |
dudy = dudy + sw*pref*3.0d0*ri4*scale & |
963 |
> |
*(a1*yhat-ct_i*uz_j(2)-ct_j*uz_i(2)) |
964 |
> |
dudz = dudz + sw*pref*3.0d0*ri4*scale & |
965 |
> |
*(a1*zhat-ct_i*uz_j(3)-ct_j*uz_i(3)) |
966 |
|
|
967 |
< |
duduz_i(1) = duduz_i(1) + pref*ri3 & |
968 |
< |
*(uz_j(1) - 3.0d0*ct_j*xhat*sc2) |
969 |
< |
duduz_i(2) = duduz_i(2) + pref*ri3 & |
970 |
< |
*(uz_j(2) - 3.0d0*ct_j*yhat*sc2) |
971 |
< |
duduz_i(3) = duduz_i(3) + pref*ri3 & |
972 |
< |
*(uz_j(3) - 3.0d0*ct_j*zhat*sc2) |
967 |
> |
duduz_i(1) = duduz_i(1) + sw*pref*ri3 & |
968 |
> |
*(uz_j(1) - 3.0d0*ct_j*xhat*sc2) |
969 |
> |
duduz_i(2) = duduz_i(2) + sw*pref*ri3 & |
970 |
> |
*(uz_j(2) - 3.0d0*ct_j*yhat*sc2) |
971 |
> |
duduz_i(3) = duduz_i(3) + sw*pref*ri3 & |
972 |
> |
*(uz_j(3) - 3.0d0*ct_j*zhat*sc2) |
973 |
|
|
974 |
< |
duduz_j(1) = duduz_j(1) + pref*ri3 & |
975 |
< |
*(uz_i(1) - 3.0d0*ct_i*xhat*sc2) |
976 |
< |
duduz_j(2) = duduz_j(2) + pref*ri3 & |
977 |
< |
*(uz_i(2) - 3.0d0*ct_i*yhat*sc2) |
978 |
< |
duduz_j(3) = duduz_j(3) + pref*ri3 & |
979 |
< |
*(uz_i(3) - 3.0d0*ct_i*zhat*sc2) |
974 |
> |
duduz_j(1) = duduz_j(1) + sw*pref*ri3 & |
975 |
> |
*(uz_i(1) - 3.0d0*ct_i*xhat*sc2) |
976 |
> |
duduz_j(2) = duduz_j(2) + sw*pref*ri3 & |
977 |
> |
*(uz_i(2) - 3.0d0*ct_i*yhat*sc2) |
978 |
> |
duduz_j(3) = duduz_j(3) + sw*pref*ri3 & |
979 |
> |
*(uz_i(3) - 3.0d0*ct_i*zhat*sc2) |
980 |
|
endif |
981 |
|
endif |
982 |
|
endif |
991 |
|
cy2 = cy_i * cy_i |
992 |
|
cz2 = cz_i * cz_i |
993 |
|
|
994 |
< |
pref = sw * pre14 * q_j / 3.0_dp |
995 |
< |
|
968 |
< |
if (summationMethod .eq. 1) then |
994 |
> |
if (summationMethod .eq. UNDAMPED_WOLF) then |
995 |
> |
pref = pre14 * q_j / 3.0_dp |
996 |
|
vterm1 = pref * ri3*( qxx_i * (3.0_dp*cx2 - 1.0_dp) + & |
997 |
|
qyy_i * (3.0_dp*cy2 - 1.0_dp) + & |
998 |
|
qzz_i * (3.0_dp*cz2 - 1.0_dp) ) |
999 |
|
vterm2 = pref * rcuti3*( qxx_i * (3.0_dp*cx2 - 1.0_dp) + & |
1000 |
|
qyy_i * (3.0_dp*cy2 - 1.0_dp) + & |
1001 |
|
qzz_i * (3.0_dp*cz2 - 1.0_dp) ) |
1002 |
< |
vpair = vpair + swi * ( vterm1 - vterm2 ) |
1003 |
< |
epot = epot + ( vterm1 - vterm2 ) |
1002 |
> |
vpair = vpair + ( vterm1 - vterm2 ) |
1003 |
> |
epot = epot + sw*( vterm1 - vterm2 ) |
1004 |
|
|
1005 |
< |
dudx = dudx - (5.0_dp*(vterm1*riji*xhat - vterm2*rcuti2*d(1))) + & |
1006 |
< |
pref * ( (ri4 - rcuti4)*(qxx_i*(6.0_dp*cx_i*ux_i(1)) - & |
1005 |
> |
dudx = dudx - sw*(5.0_dp*(vterm1*riji*xhat-vterm2*rcuti2*d(1))) +& |
1006 |
> |
sw*pref * ( (ri4 - rcuti4)*(qxx_i*(6.0_dp*cx_i*ux_i(1)) - & |
1007 |
|
qxx_i*2.0_dp*(xhat - rcuti*d(1))) + & |
1008 |
|
(ri4 - rcuti4)*(qyy_i*(6.0_dp*cy_i*uy_i(1)) - & |
1009 |
|
qyy_i*2.0_dp*(xhat - rcuti*d(1))) + & |
1010 |
|
(ri4 - rcuti4)*(qzz_i*(6.0_dp*cz_i*uz_i(1)) - & |
1011 |
|
qzz_i*2.0_dp*(xhat - rcuti*d(1))) ) |
1012 |
< |
dudy = dudy - (5.0_dp*(vterm1*riji*yhat - vterm2*rcuti2*d(2))) + & |
1013 |
< |
pref * ( (ri4 - rcuti4)*(qxx_i*(6.0_dp*cx_i*ux_i(2)) - & |
1012 |
> |
dudy = dudy - sw*(5.0_dp*(vterm1*riji*yhat-vterm2*rcuti2*d(2))) +& |
1013 |
> |
sw*pref * ( (ri4 - rcuti4)*(qxx_i*(6.0_dp*cx_i*ux_i(2)) - & |
1014 |
|
qxx_i*2.0_dp*(yhat - rcuti*d(2))) + & |
1015 |
|
(ri4 - rcuti4)*(qyy_i*(6.0_dp*cy_i*uy_i(2)) - & |
1016 |
|
qyy_i*2.0_dp*(yhat - rcuti*d(2))) + & |
1017 |
|
(ri4 - rcuti4)*(qzz_i*(6.0_dp*cz_i*uz_i(2)) - & |
1018 |
|
qzz_i*2.0_dp*(yhat - rcuti*d(2))) ) |
1019 |
< |
dudz = dudz - (5.0_dp*(vterm1*riji*zhat - vterm2*rcuti2*d(3))) + & |
1020 |
< |
pref * ( (ri4 - rcuti4)*(qxx_i*(6.0_dp*cx_i*ux_i(3)) - & |
1019 |
> |
dudz = dudz - sw*(5.0_dp*(vterm1*riji*zhat-vterm2*rcuti2*d(3))) +& |
1020 |
> |
sw*pref * ( (ri4 - rcuti4)*(qxx_i*(6.0_dp*cx_i*ux_i(3)) - & |
1021 |
|
qxx_i*2.0_dp*(zhat - rcuti*d(3))) + & |
1022 |
|
(ri4 - rcuti4)*(qyy_i*(6.0_dp*cy_i*uy_i(3)) - & |
1023 |
|
qyy_i*2.0_dp*(zhat - rcuti*d(3))) + & |
1024 |
|
(ri4 - rcuti4)*(qzz_i*(6.0_dp*cz_i*uz_i(3)) - & |
1025 |
|
qzz_i*2.0_dp*(zhat - rcuti*d(3))) ) |
1026 |
|
|
1027 |
< |
dudux_i(1) = dudux_i(1) + pref * (ri3*(qxx_i*6.0_dp*cx_i*xhat) - & |
1027 |
> |
dudux_i(1) = dudux_i(1) + sw*pref*(ri3*(qxx_i*6.0_dp*cx_i*xhat) -& |
1028 |
|
rcuti4*(qxx_i*6.0_dp*cx_i*d(1))) |
1029 |
< |
dudux_i(2) = dudux_i(2) + pref * (ri3*(qxx_i*6.0_dp*cx_i*yhat) - & |
1029 |
> |
dudux_i(2) = dudux_i(2) + sw*pref*(ri3*(qxx_i*6.0_dp*cx_i*yhat) -& |
1030 |
|
rcuti4*(qxx_i*6.0_dp*cx_i*d(2))) |
1031 |
< |
dudux_i(3) = dudux_i(3) + pref * (ri3*(qxx_i*6.0_dp*cx_i*zhat) - & |
1031 |
> |
dudux_i(3) = dudux_i(3) + sw*pref*(ri3*(qxx_i*6.0_dp*cx_i*zhat) -& |
1032 |
|
rcuti4*(qxx_i*6.0_dp*cx_i*d(3))) |
1033 |
|
|
1034 |
< |
duduy_i(1) = duduy_i(1) + pref * (ri3*(qyy_i*6.0_dp*cy_i*xhat) - & |
1034 |
> |
duduy_i(1) = duduy_i(1) + sw*pref*(ri3*(qyy_i*6.0_dp*cy_i*xhat) -& |
1035 |
|
rcuti4*(qyy_i*6.0_dp*cx_i*d(1))) |
1036 |
< |
duduy_i(2) = duduy_i(2) + pref * (ri3*(qyy_i*6.0_dp*cy_i*yhat) - & |
1036 |
> |
duduy_i(2) = duduy_i(2) + sw*pref*(ri3*(qyy_i*6.0_dp*cy_i*yhat) -& |
1037 |
|
rcuti4*(qyy_i*6.0_dp*cx_i*d(2))) |
1038 |
< |
duduy_i(3) = duduy_i(3) + pref * (ri3*(qyy_i*6.0_dp*cy_i*zhat) - & |
1038 |
> |
duduy_i(3) = duduy_i(3) + sw*pref*(ri3*(qyy_i*6.0_dp*cy_i*zhat) -& |
1039 |
|
rcuti4*(qyy_i*6.0_dp*cx_i*d(3))) |
1040 |
|
|
1041 |
< |
duduz_i(1) = duduz_i(1) + pref * (ri3*(qzz_i*6.0_dp*cz_i*xhat) - & |
1041 |
> |
duduz_i(1) = duduz_i(1) + sw*pref*(ri3*(qzz_i*6.0_dp*cz_i*xhat) -& |
1042 |
|
rcuti4*(qzz_i*6.0_dp*cx_i*d(1))) |
1043 |
< |
duduz_i(2) = duduz_i(2) + pref * (ri3*(qzz_i*6.0_dp*cz_i*yhat) - & |
1043 |
> |
duduz_i(2) = duduz_i(2) + sw*pref*(ri3*(qzz_i*6.0_dp*cz_i*yhat) -& |
1044 |
|
rcuti4*(qzz_i*6.0_dp*cx_i*d(2))) |
1045 |
< |
duduz_i(3) = duduz_i(3) + pref * (ri3*(qzz_i*6.0_dp*cz_i*zhat) - & |
1045 |
> |
duduz_i(3) = duduz_i(3) + sw*pref*(ri3*(qzz_i*6.0_dp*cz_i*zhat) -& |
1046 |
|
rcuti4*(qzz_i*6.0_dp*cx_i*d(3))) |
1047 |
|
|
1048 |
|
else |
1049 |
+ |
pref = pre14 * q_j / 3.0_dp |
1050 |
|
vterm = pref * ri3 * (qxx_i * (3.0_dp*cx2 - 1.0_dp) + & |
1051 |
|
qyy_i * (3.0_dp*cy2 - 1.0_dp) + & |
1052 |
|
qzz_i * (3.0_dp*cz2 - 1.0_dp)) |
1053 |
< |
vpair = vpair + swi * vterm |
1054 |
< |
epot = epot + vterm |
1053 |
> |
vpair = vpair + vterm |
1054 |
> |
epot = epot + sw*vterm |
1055 |
|
|
1056 |
< |
dudx = dudx - 5.0_dp*vterm*riji*xhat + pref * ri4 * ( & |
1056 |
> |
dudx = dudx - 5.0_dp*sw*vterm*riji*xhat + sw*pref*ri4 * ( & |
1057 |
|
qxx_i*(6.0_dp*cx_i*ux_i(1) - 2.0_dp*xhat) + & |
1058 |
|
qyy_i*(6.0_dp*cy_i*uy_i(1) - 2.0_dp*xhat) + & |
1059 |
|
qzz_i*(6.0_dp*cz_i*uz_i(1) - 2.0_dp*xhat) ) |
1060 |
< |
dudy = dudy - 5.0_dp*vterm*riji*yhat + pref * ri4 * ( & |
1060 |
> |
dudy = dudy - 5.0_dp*sw*vterm*riji*yhat + sw*pref*ri4 * ( & |
1061 |
|
qxx_i*(6.0_dp*cx_i*ux_i(2) - 2.0_dp*yhat) + & |
1062 |
|
qyy_i*(6.0_dp*cy_i*uy_i(2) - 2.0_dp*yhat) + & |
1063 |
|
qzz_i*(6.0_dp*cz_i*uz_i(2) - 2.0_dp*yhat) ) |
1064 |
< |
dudz = dudz - 5.0_dp*vterm*riji*zhat + pref * ri4 * ( & |
1064 |
> |
dudz = dudz - 5.0_dp*sw*vterm*riji*zhat + sw*pref*ri4 * ( & |
1065 |
|
qxx_i*(6.0_dp*cx_i*ux_i(3) - 2.0_dp*zhat) + & |
1066 |
|
qyy_i*(6.0_dp*cy_i*uy_i(3) - 2.0_dp*zhat) + & |
1067 |
|
qzz_i*(6.0_dp*cz_i*uz_i(3) - 2.0_dp*zhat) ) |
1068 |
|
|
1069 |
< |
dudux_i(1) = dudux_i(1) + pref * ri3*(qxx_i*6.0_dp*cx_i*xhat) |
1070 |
< |
dudux_i(2) = dudux_i(2) + pref * ri3*(qxx_i*6.0_dp*cx_i*yhat) |
1071 |
< |
dudux_i(3) = dudux_i(3) + pref * ri3*(qxx_i*6.0_dp*cx_i*zhat) |
1069 |
> |
dudux_i(1) = dudux_i(1) + sw*pref*ri3*(qxx_i*6.0_dp*cx_i*xhat) |
1070 |
> |
dudux_i(2) = dudux_i(2) + sw*pref*ri3*(qxx_i*6.0_dp*cx_i*yhat) |
1071 |
> |
dudux_i(3) = dudux_i(3) + sw*pref*ri3*(qxx_i*6.0_dp*cx_i*zhat) |
1072 |
|
|
1073 |
< |
duduy_i(1) = duduy_i(1) + pref * ri3*(qyy_i*6.0_dp*cy_i*xhat) |
1074 |
< |
duduy_i(2) = duduy_i(2) + pref * ri3*(qyy_i*6.0_dp*cy_i*yhat) |
1075 |
< |
duduy_i(3) = duduy_i(3) + pref * ri3*(qyy_i*6.0_dp*cy_i*zhat) |
1073 |
> |
duduy_i(1) = duduy_i(1) + sw*pref*ri3*(qyy_i*6.0_dp*cy_i*xhat) |
1074 |
> |
duduy_i(2) = duduy_i(2) + sw*pref*ri3*(qyy_i*6.0_dp*cy_i*yhat) |
1075 |
> |
duduy_i(3) = duduy_i(3) + sw*pref*ri3*(qyy_i*6.0_dp*cy_i*zhat) |
1076 |
|
|
1077 |
< |
duduz_i(1) = duduz_i(1) + pref * ri3*(qzz_i*6.0_dp*cz_i*xhat) |
1078 |
< |
duduz_i(2) = duduz_i(2) + pref * ri3*(qzz_i*6.0_dp*cz_i*yhat) |
1079 |
< |
duduz_i(3) = duduz_i(3) + pref * ri3*(qzz_i*6.0_dp*cz_i*zhat) |
1077 |
> |
duduz_i(1) = duduz_i(1) + sw*pref*ri3*(qzz_i*6.0_dp*cz_i*xhat) |
1078 |
> |
duduz_i(2) = duduz_i(2) + sw*pref*ri3*(qzz_i*6.0_dp*cz_i*yhat) |
1079 |
> |
duduz_i(3) = duduz_i(3) + sw*pref*ri3*(qzz_i*6.0_dp*cz_i*zhat) |
1080 |
|
endif |
1081 |
|
endif |
1082 |
|
endif |
1084 |
|
|
1085 |
|
if (do_pot) then |
1086 |
|
#ifdef IS_MPI |
1087 |
< |
pot_row(atom1) = pot_row(atom1) + 0.5d0*epot |
1088 |
< |
pot_col(atom2) = pot_col(atom2) + 0.5d0*epot |
1087 |
> |
pot_row(ELECTROSTATIC_POT,atom1) = pot_row(ELECTROSTATIC_POT,atom1) + 0.5d0*epot |
1088 |
> |
pot_col(ELECTROSTATIC_POT,atom2) = pot_col(ELECTROSTATIC_POT,atom2) + 0.5d0*epot |
1089 |
|
#else |
1090 |
|
pot = pot + epot |
1091 |
|
#endif |