58 |
|
#define __FORTRAN90 |
59 |
|
#include "UseTheForce/DarkSide/fInteractionMap.h" |
60 |
|
#include "UseTheForce/DarkSide/fElectrostaticSummationMethod.h" |
61 |
+ |
#include "UseTheForce/DarkSide/fScreeningMethod.h" |
62 |
|
|
63 |
|
|
64 |
|
!! these prefactors convert the multipole interactions into kcal / mol |
75 |
|
!! This unit is also known affectionately as an esu centi-barn. |
76 |
|
real(kind=dp), parameter :: pre14 = 69.13373_dp |
77 |
|
|
78 |
< |
!! variables to handle different summation methods for long-range electrostatics: |
78 |
> |
!! variables to handle different summation methods for long-range |
79 |
> |
!! electrostatics: |
80 |
|
integer, save :: summationMethod = NONE |
81 |
+ |
integer, save :: screeningMethod = UNDAMPED |
82 |
|
logical, save :: summationMethodChecked = .false. |
83 |
|
real(kind=DP), save :: defaultCutoff = 0.0_DP |
84 |
|
real(kind=DP), save :: defaultCutoff2 = 0.0_DP |
107 |
|
#endif |
108 |
|
|
109 |
|
public :: setElectrostaticSummationMethod |
110 |
+ |
public :: setScreeningMethod |
111 |
|
public :: setElectrostaticCutoffRadius |
112 |
< |
public :: setDampedWolfAlpha |
112 |
> |
public :: setDampingAlpha |
113 |
|
public :: setReactionFieldDielectric |
114 |
|
public :: newElectrostaticType |
115 |
|
public :: setCharge |
151 |
|
|
152 |
|
end subroutine setElectrostaticSummationMethod |
153 |
|
|
154 |
+ |
subroutine setScreeningMethod(the_SM) |
155 |
+ |
integer, intent(in) :: the_SM |
156 |
+ |
screeningMethod = the_SM |
157 |
+ |
end subroutine setScreeningMethod |
158 |
+ |
|
159 |
|
subroutine setElectrostaticCutoffRadius(thisRcut, thisRsw) |
160 |
|
real(kind=dp), intent(in) :: thisRcut |
161 |
|
real(kind=dp), intent(in) :: thisRsw |
165 |
|
haveDefaultCutoff = .true. |
166 |
|
end subroutine setElectrostaticCutoffRadius |
167 |
|
|
168 |
< |
subroutine setDampedWolfAlpha(thisAlpha) |
168 |
> |
subroutine setDampingAlpha(thisAlpha) |
169 |
|
real(kind=dp), intent(in) :: thisAlpha |
170 |
|
dampingAlpha = thisAlpha |
171 |
|
haveDampingAlpha = .true. |
172 |
< |
end subroutine setDampedWolfAlpha |
172 |
> |
end subroutine setDampingAlpha |
173 |
|
|
174 |
|
subroutine setReactionFieldDielectric(thisDielectric) |
175 |
|
real(kind=dp), intent(in) :: thisDielectric |
398 |
|
rcuti3 = rcuti2*rcuti |
399 |
|
rcuti4 = rcuti2*rcuti2 |
400 |
|
|
401 |
< |
if (summationMethod .eq. DAMPED_WOLF) then |
401 |
> |
if (screeningMethod .eq. DAMPED) then |
402 |
|
if (.not.haveDampingAlpha) then |
403 |
|
call handleError("checkSummationMethod", "no Damping Alpha set!") |
404 |
|
endif |
429 |
|
summationMethodChecked = .true. |
430 |
|
end subroutine checkSummationMethod |
431 |
|
|
432 |
< |
!!$ |
424 |
< |
!!$ subroutine doElectrostaticPair(atom1, atom2, d, rij, r2, sw, & |
425 |
< |
!!$ vpair, fpair, pot, eFrame, f, t, do_pot) |
432 |
> |
|
433 |
|
subroutine doElectrostaticPair(atom1, atom2, d, rij, r2, sw, & |
434 |
< |
vpair, fpair, pot, eFrame, f, t, do_pot, felec) |
434 |
> |
vpair, fpair, pot, eFrame, f, t, do_pot) |
435 |
|
|
436 |
|
logical, intent(in) :: do_pot |
437 |
|
|
442 |
|
real(kind=dp), intent(in), dimension(3) :: d |
443 |
|
real(kind=dp), intent(inout) :: vpair |
444 |
|
real(kind=dp), intent(inout), dimension(3) :: fpair |
438 |
– |
real(kind=dp), intent(inout), dimension(3) :: felec |
445 |
|
|
446 |
|
real( kind = dp ) :: pot |
447 |
|
real( kind = dp ), dimension(9,nLocal) :: eFrame |
448 |
|
real( kind = dp ), dimension(3,nLocal) :: f |
449 |
+ |
real( kind = dp ), dimension(3,nLocal) :: felec |
450 |
|
real( kind = dp ), dimension(3,nLocal) :: t |
451 |
|
|
452 |
|
real (kind = dp), dimension(3) :: ux_i, uy_i, uz_i |
491 |
|
me2 = atid(atom2) |
492 |
|
#endif |
493 |
|
|
494 |
+ |
!!$ if (rij .ge. defaultCutoff) then |
495 |
+ |
!!$ write(*,*) 'warning: rij = ', rij, ' rcut = ', defaultCutoff, ' sw = ', sw |
496 |
+ |
!!$ endif |
497 |
+ |
|
498 |
|
!! some variables we'll need independent of electrostatic type: |
499 |
|
|
500 |
|
riji = 1.0d0 / rij |
638 |
|
|
639 |
|
if (j_is_Charge) then |
640 |
|
|
641 |
< |
if (summationMethod .eq. UNDAMPED_WOLF) then |
641 |
> |
if (summationMethod .eq. SHIFTED_POTENTIAL) then |
642 |
> |
|
643 |
|
vterm = pre11 * q_i * q_j * (riji - rcuti) |
644 |
|
vpair = vpair + vterm |
645 |
|
epot = epot + sw*vterm |
646 |
|
|
647 |
< |
dudr = -sw*pre11*q_i*q_j * (riji*riji-rcuti2) |
647 |
> |
dudr = -sw*pre11*q_i*q_j * (riji*riji) |
648 |
|
|
649 |
|
dudx = dudx + dudr * xhat |
650 |
|
dudy = dudy + dudr * yhat |
651 |
|
dudz = dudz + dudr * zhat |
652 |
|
|
653 |
< |
elseif (summationMethod .eq. DAMPED_WOLF) then |
654 |
< |
varERFC = derfc(dampingAlpha*rij) |
655 |
< |
varEXP = exp(-dampingAlpha*dampingAlpha*rij*rij) |
656 |
< |
vterm = pre11 * q_i * q_j * (varERFC*riji - constERFC*rcuti) |
653 |
> |
!!$ elseif (summationMethod .eq. DAMPED_WOLF) then |
654 |
> |
!!$ varERFC = derfc(dampingAlpha*rij) |
655 |
> |
!!$ varEXP = exp(-dampingAlpha*dampingAlpha*rij*rij) |
656 |
> |
!!$ vterm = pre11 * q_i * q_j * (varERFC*riji - constERFC*rcuti) |
657 |
> |
!!$ vpair = vpair + vterm |
658 |
> |
!!$ epot = epot + sw*vterm |
659 |
> |
!!$ |
660 |
> |
!!$! dudr = -sw*pre11*q_i*q_j * (((varERFC*riji*riji & |
661 |
> |
!!$! + alphaPi*varEXP*riji) - (constERFC*rcuti2 & |
662 |
> |
!!$! + alphaPi*constEXP*rcuti)) ) |
663 |
> |
!!$ dudr = -sw*pre11*q_i*q_j * (varERFC*riji*riji & |
664 |
> |
!!$ + alphaPi*varEXP*riji) |
665 |
> |
!!$ |
666 |
> |
!!$ dudx = dudx + dudr * xhat |
667 |
> |
!!$ dudy = dudy + dudr * yhat |
668 |
> |
!!$ dudz = dudz + dudr * zhat |
669 |
> |
|
670 |
> |
elseif (summationMethod .eq. SHIFTED_FORCE) then |
671 |
> |
vterm = pre11 * q_i * q_j * (riji + rij*rcuti2 - 2.0d0*rcuti) |
672 |
|
vpair = vpair + vterm |
673 |
|
epot = epot + sw*vterm |
674 |
|
|
675 |
< |
dudr = -sw*pre11*q_i*q_j * (((varERFC*riji*riji & |
676 |
< |
+ alphaPi*varEXP*riji) - (constERFC*rcuti2 & |
650 |
< |
+ alphaPi*constEXP*rcuti)) ) |
651 |
< |
|
675 |
> |
dudr = -sw*pre11*q_i*q_j * (riji*riji-rcuti2) |
676 |
> |
|
677 |
|
dudx = dudx + dudr * xhat |
678 |
|
dudy = dudy + dudr * yhat |
679 |
|
dudz = dudz + dudr * zhat |
680 |
|
|
681 |
+ |
!!$ elseif (summationMethod .eq. DAMPED_SHIFTED_FORCE) then |
682 |
+ |
!!$ varERFC = derfc(dampingAlpha*rij) |
683 |
+ |
!!$ varEXP = exp(-dampingAlpha*dampingAlpha*rij*rij) |
684 |
+ |
!!$ vterm = pre11 * q_i * q_j * (varERFC*riji - constERFC*rcuti) |
685 |
+ |
!!$ vpair = vpair + vterm |
686 |
+ |
!!$ epot = epot + sw*vterm |
687 |
+ |
!!$ |
688 |
+ |
!!$! dudr = -sw*pre11*q_i*q_j * (((varERFC*riji*riji & |
689 |
+ |
!!$! + alphaPi*varEXP*riji) - (constERFC*rcuti2 & |
690 |
+ |
!!$! + alphaPi*constEXP*rcuti)) ) |
691 |
+ |
!!$ dudr = -sw*pre11*q_i*q_j * (varERFC*riji*riji & |
692 |
+ |
!!$ + alphaPi*varEXP*riji) |
693 |
+ |
!!$ |
694 |
+ |
!!$ dudx = dudx + dudr * xhat |
695 |
+ |
!!$ dudy = dudy + dudr * yhat |
696 |
+ |
!!$ dudz = dudz + dudr * zhat |
697 |
+ |
|
698 |
|
elseif (summationMethod .eq. REACTION_FIELD) then |
699 |
|
preVal = pre11 * q_i * q_j |
700 |
|
rfVal = preRF*rij*rij |
728 |
|
|
729 |
|
pref = pre12 * q_i * mu_j |
730 |
|
|
731 |
< |
if (summationMethod .eq. UNDAMPED_WOLF) then |
732 |
< |
ri2 = riji * riji |
733 |
< |
ri3 = ri2 * riji |
734 |
< |
|
735 |
< |
pref = pre12 * q_i * mu_j |
736 |
< |
vterm = - pref * ct_j * (ri2 - rcuti2) |
737 |
< |
vpair = vpair + vterm |
738 |
< |
epot = epot + sw*vterm |
739 |
< |
|
740 |
< |
!! this has a + sign in the () because the rij vector is |
741 |
< |
!! r_j - r_i and the charge-dipole potential takes the origin |
742 |
< |
!! as the point dipole, which is atom j in this case. |
743 |
< |
|
744 |
< |
dudx = dudx - sw*pref * ( ri3*( uz_j(1) - 3.0d0*ct_j*xhat) & |
745 |
< |
- rcuti3*( uz_j(1) - 3.0d0*ct_j*d(1)*rcuti ) ) |
746 |
< |
dudy = dudy - sw*pref * ( ri3*( uz_j(2) - 3.0d0*ct_j*yhat) & |
747 |
< |
- rcuti3*( uz_j(2) - 3.0d0*ct_j*d(2)*rcuti ) ) |
748 |
< |
dudz = dudz - sw*pref * ( ri3*( uz_j(3) - 3.0d0*ct_j*zhat) & |
749 |
< |
- rcuti3*( uz_j(3) - 3.0d0*ct_j*d(3)*rcuti ) ) |
750 |
< |
|
751 |
< |
duduz_j(1) = duduz_j(1) - sw*pref*( ri2*xhat - d(1)*rcuti3 ) |
752 |
< |
duduz_j(2) = duduz_j(2) - sw*pref*( ri2*yhat - d(2)*rcuti3 ) |
753 |
< |
duduz_j(3) = duduz_j(3) - sw*pref*( ri2*zhat - d(3)*rcuti3 ) |
731 |
> |
!!$ if (summationMethod .eq. UNDAMPED_WOLF) then |
732 |
> |
!!$ ri2 = riji * riji |
733 |
> |
!!$ ri3 = ri2 * riji |
734 |
> |
!!$ |
735 |
> |
!!$ pref = pre12 * q_i * mu_j |
736 |
> |
!!$ vterm = - pref * ct_j * (ri2 - rcuti2) |
737 |
> |
!!$ vpair = vpair + vterm |
738 |
> |
!!$ epot = epot + sw*vterm |
739 |
> |
!!$ |
740 |
> |
!!$ !! this has a + sign in the () because the rij vector is |
741 |
> |
!!$ !! r_j - r_i and the charge-dipole potential takes the origin |
742 |
> |
!!$ !! as the point dipole, which is atom j in this case. |
743 |
> |
!!$ |
744 |
> |
!!$ dudx = dudx - sw*pref * ( ri3*( uz_j(1) - 3.0d0*ct_j*xhat) & |
745 |
> |
!!$ - rcuti3*( uz_j(1) - 3.0d0*ct_j*d(1)*rcuti ) ) |
746 |
> |
!!$ dudy = dudy - sw*pref * ( ri3*( uz_j(2) - 3.0d0*ct_j*yhat) & |
747 |
> |
!!$ - rcuti3*( uz_j(2) - 3.0d0*ct_j*d(2)*rcuti ) ) |
748 |
> |
!!$ dudz = dudz - sw*pref * ( ri3*( uz_j(3) - 3.0d0*ct_j*zhat) & |
749 |
> |
!!$ - rcuti3*( uz_j(3) - 3.0d0*ct_j*d(3)*rcuti ) ) |
750 |
> |
!!$ |
751 |
> |
!!$ duduz_j(1) = duduz_j(1) - sw*pref*( ri2*xhat - d(1)*rcuti3 ) |
752 |
> |
!!$ duduz_j(2) = duduz_j(2) - sw*pref*( ri2*yhat - d(2)*rcuti3 ) |
753 |
> |
!!$ duduz_j(3) = duduz_j(3) - sw*pref*( ri2*zhat - d(3)*rcuti3 ) |
754 |
> |
!!$ |
755 |
> |
!!$ elseif (summationMethod .eq. REACTION_FIELD) then |
756 |
|
|
757 |
< |
elseif (summationMethod .eq. REACTION_FIELD) then |
757 |
> |
if (summationMethod .eq. REACTION_FIELD) then |
758 |
|
ri2 = riji * riji |
759 |
|
ri3 = ri2 * riji |
760 |
|
|
819 |
|
cy2 = cy_j * cy_j |
820 |
|
cz2 = cz_j * cz_j |
821 |
|
|
822 |
< |
if (summationMethod .eq. UNDAMPED_WOLF) then |
823 |
< |
pref = pre14 * q_i / 3.0_dp |
824 |
< |
vterm1 = pref * ri3*( qxx_j * (3.0_dp*cx2 - 1.0_dp) + & |
825 |
< |
qyy_j * (3.0_dp*cy2 - 1.0_dp) + & |
826 |
< |
qzz_j * (3.0_dp*cz2 - 1.0_dp) ) |
827 |
< |
vterm2 = pref * rcuti3*( qxx_j * (3.0_dp*cx2 - 1.0_dp) + & |
828 |
< |
qyy_j * (3.0_dp*cy2 - 1.0_dp) + & |
829 |
< |
qzz_j * (3.0_dp*cz2 - 1.0_dp) ) |
830 |
< |
vpair = vpair + ( vterm1 - vterm2 ) |
831 |
< |
epot = epot + sw*( vterm1 - vterm2 ) |
832 |
< |
|
833 |
< |
dudx = dudx - (5.0_dp * & |
834 |
< |
(vterm1*riji*xhat - vterm2*rcuti2*d(1))) + sw*pref * ( & |
835 |
< |
(ri4 - rcuti4)*(qxx_j*(6.0_dp*cx_j*ux_j(1)) - & |
836 |
< |
qxx_j*2.0_dp*(xhat - rcuti*d(1))) + & |
837 |
< |
(ri4 - rcuti4)*(qyy_j*(6.0_dp*cy_j*uy_j(1)) - & |
838 |
< |
qyy_j*2.0_dp*(xhat - rcuti*d(1))) + & |
839 |
< |
(ri4 - rcuti4)*(qzz_j*(6.0_dp*cz_j*uz_j(1)) - & |
840 |
< |
qzz_j*2.0_dp*(xhat - rcuti*d(1))) ) |
841 |
< |
dudy = dudy - (5.0_dp * & |
842 |
< |
(vterm1*riji*yhat - vterm2*rcuti2*d(2))) + sw*pref * ( & |
843 |
< |
(ri4 - rcuti4)*(qxx_j*(6.0_dp*cx_j*ux_j(2)) - & |
844 |
< |
qxx_j*2.0_dp*(yhat - rcuti*d(2))) + & |
845 |
< |
(ri4 - rcuti4)*(qyy_j*(6.0_dp*cy_j*uy_j(2)) - & |
846 |
< |
qyy_j*2.0_dp*(yhat - rcuti*d(2))) + & |
847 |
< |
(ri4 - rcuti4)*(qzz_j*(6.0_dp*cz_j*uz_j(2)) - & |
848 |
< |
qzz_j*2.0_dp*(yhat - rcuti*d(2))) ) |
849 |
< |
dudz = dudz - (5.0_dp * & |
850 |
< |
(vterm1*riji*zhat - vterm2*rcuti2*d(3))) + sw*pref * ( & |
851 |
< |
(ri4 - rcuti4)*(qxx_j*(6.0_dp*cx_j*ux_j(3)) - & |
852 |
< |
qxx_j*2.0_dp*(zhat - rcuti*d(3))) + & |
853 |
< |
(ri4 - rcuti4)*(qyy_j*(6.0_dp*cy_j*uy_j(3)) - & |
854 |
< |
qyy_j*2.0_dp*(zhat - rcuti*d(3))) + & |
855 |
< |
(ri4 - rcuti4)*(qzz_j*(6.0_dp*cz_j*uz_j(3)) - & |
856 |
< |
qzz_j*2.0_dp*(zhat - rcuti*d(3))) ) |
857 |
< |
|
858 |
< |
dudux_j(1) = dudux_j(1) + sw*pref*(ri3*(qxx_j*6.0_dp*cx_j*xhat) -& |
859 |
< |
rcuti4*(qxx_j*6.0_dp*cx_j*d(1))) |
860 |
< |
dudux_j(2) = dudux_j(2) + sw*pref*(ri3*(qxx_j*6.0_dp*cx_j*yhat) -& |
861 |
< |
rcuti4*(qxx_j*6.0_dp*cx_j*d(2))) |
862 |
< |
dudux_j(3) = dudux_j(3) + sw*pref*(ri3*(qxx_j*6.0_dp*cx_j*zhat) -& |
863 |
< |
rcuti4*(qxx_j*6.0_dp*cx_j*d(3))) |
864 |
< |
|
865 |
< |
duduy_j(1) = duduy_j(1) + sw*pref*(ri3*(qyy_j*6.0_dp*cy_j*xhat) -& |
866 |
< |
rcuti4*(qyy_j*6.0_dp*cx_j*d(1))) |
867 |
< |
duduy_j(2) = duduy_j(2) + sw*pref*(ri3*(qyy_j*6.0_dp*cy_j*yhat) -& |
868 |
< |
rcuti4*(qyy_j*6.0_dp*cx_j*d(2))) |
869 |
< |
duduy_j(3) = duduy_j(3) + sw*pref*(ri3*(qyy_j*6.0_dp*cy_j*zhat) -& |
870 |
< |
rcuti4*(qyy_j*6.0_dp*cx_j*d(3))) |
871 |
< |
|
872 |
< |
duduz_j(1) = duduz_j(1) + sw*pref*(ri3*(qzz_j*6.0_dp*cz_j*xhat) -& |
873 |
< |
rcuti4*(qzz_j*6.0_dp*cx_j*d(1))) |
874 |
< |
duduz_j(2) = duduz_j(2) + sw*pref*(ri3*(qzz_j*6.0_dp*cz_j*yhat) -& |
875 |
< |
rcuti4*(qzz_j*6.0_dp*cx_j*d(2))) |
876 |
< |
duduz_j(3) = duduz_j(3) + sw*pref*(ri3*(qzz_j*6.0_dp*cz_j*zhat) -& |
877 |
< |
rcuti4*(qzz_j*6.0_dp*cx_j*d(3))) |
878 |
< |
|
879 |
< |
else |
822 |
> |
!!$ if (summationMethod .eq. UNDAMPED_WOLF) then |
823 |
> |
!!$ pref = pre14 * q_i / 3.0_dp |
824 |
> |
!!$ vterm1 = pref * ri3*( qxx_j * (3.0_dp*cx2 - 1.0_dp) + & |
825 |
> |
!!$ qyy_j * (3.0_dp*cy2 - 1.0_dp) + & |
826 |
> |
!!$ qzz_j * (3.0_dp*cz2 - 1.0_dp) ) |
827 |
> |
!!$ vterm2 = pref * rcuti3*( qxx_j * (3.0_dp*cx2 - 1.0_dp) + & |
828 |
> |
!!$ qyy_j * (3.0_dp*cy2 - 1.0_dp) + & |
829 |
> |
!!$ qzz_j * (3.0_dp*cz2 - 1.0_dp) ) |
830 |
> |
!!$ vpair = vpair + ( vterm1 - vterm2 ) |
831 |
> |
!!$ epot = epot + sw*( vterm1 - vterm2 ) |
832 |
> |
!!$ |
833 |
> |
!!$ dudx = dudx - (5.0_dp * & |
834 |
> |
!!$ (vterm1*riji*xhat - vterm2*rcuti2*d(1))) + sw*pref * ( & |
835 |
> |
!!$ (ri4 - rcuti4)*(qxx_j*(6.0_dp*cx_j*ux_j(1)) - & |
836 |
> |
!!$ qxx_j*2.0_dp*(xhat - rcuti*d(1))) + & |
837 |
> |
!!$ (ri4 - rcuti4)*(qyy_j*(6.0_dp*cy_j*uy_j(1)) - & |
838 |
> |
!!$ qyy_j*2.0_dp*(xhat - rcuti*d(1))) + & |
839 |
> |
!!$ (ri4 - rcuti4)*(qzz_j*(6.0_dp*cz_j*uz_j(1)) - & |
840 |
> |
!!$ qzz_j*2.0_dp*(xhat - rcuti*d(1))) ) |
841 |
> |
!!$ dudy = dudy - (5.0_dp * & |
842 |
> |
!!$ (vterm1*riji*yhat - vterm2*rcuti2*d(2))) + sw*pref * ( & |
843 |
> |
!!$ (ri4 - rcuti4)*(qxx_j*(6.0_dp*cx_j*ux_j(2)) - & |
844 |
> |
!!$ qxx_j*2.0_dp*(yhat - rcuti*d(2))) + & |
845 |
> |
!!$ (ri4 - rcuti4)*(qyy_j*(6.0_dp*cy_j*uy_j(2)) - & |
846 |
> |
!!$ qyy_j*2.0_dp*(yhat - rcuti*d(2))) + & |
847 |
> |
!!$ (ri4 - rcuti4)*(qzz_j*(6.0_dp*cz_j*uz_j(2)) - & |
848 |
> |
!!$ qzz_j*2.0_dp*(yhat - rcuti*d(2))) ) |
849 |
> |
!!$ dudz = dudz - (5.0_dp * & |
850 |
> |
!!$ (vterm1*riji*zhat - vterm2*rcuti2*d(3))) + sw*pref * ( & |
851 |
> |
!!$ (ri4 - rcuti4)*(qxx_j*(6.0_dp*cx_j*ux_j(3)) - & |
852 |
> |
!!$ qxx_j*2.0_dp*(zhat - rcuti*d(3))) + & |
853 |
> |
!!$ (ri4 - rcuti4)*(qyy_j*(6.0_dp*cy_j*uy_j(3)) - & |
854 |
> |
!!$ qyy_j*2.0_dp*(zhat - rcuti*d(3))) + & |
855 |
> |
!!$ (ri4 - rcuti4)*(qzz_j*(6.0_dp*cz_j*uz_j(3)) - & |
856 |
> |
!!$ qzz_j*2.0_dp*(zhat - rcuti*d(3))) ) |
857 |
> |
!!$ |
858 |
> |
!!$ dudux_j(1) = dudux_j(1) + sw*pref*(ri3*(qxx_j*6.0_dp*cx_j*xhat) -& |
859 |
> |
!!$ rcuti4*(qxx_j*6.0_dp*cx_j*d(1))) |
860 |
> |
!!$ dudux_j(2) = dudux_j(2) + sw*pref*(ri3*(qxx_j*6.0_dp*cx_j*yhat) -& |
861 |
> |
!!$ rcuti4*(qxx_j*6.0_dp*cx_j*d(2))) |
862 |
> |
!!$ dudux_j(3) = dudux_j(3) + sw*pref*(ri3*(qxx_j*6.0_dp*cx_j*zhat) -& |
863 |
> |
!!$ rcuti4*(qxx_j*6.0_dp*cx_j*d(3))) |
864 |
> |
!!$ |
865 |
> |
!!$ duduy_j(1) = duduy_j(1) + sw*pref*(ri3*(qyy_j*6.0_dp*cy_j*xhat) -& |
866 |
> |
!!$ rcuti4*(qyy_j*6.0_dp*cx_j*d(1))) |
867 |
> |
!!$ duduy_j(2) = duduy_j(2) + sw*pref*(ri3*(qyy_j*6.0_dp*cy_j*yhat) -& |
868 |
> |
!!$ rcuti4*(qyy_j*6.0_dp*cx_j*d(2))) |
869 |
> |
!!$ duduy_j(3) = duduy_j(3) + sw*pref*(ri3*(qyy_j*6.0_dp*cy_j*zhat) -& |
870 |
> |
!!$ rcuti4*(qyy_j*6.0_dp*cx_j*d(3))) |
871 |
> |
!!$ |
872 |
> |
!!$ duduz_j(1) = duduz_j(1) + sw*pref*(ri3*(qzz_j*6.0_dp*cz_j*xhat) -& |
873 |
> |
!!$ rcuti4*(qzz_j*6.0_dp*cx_j*d(1))) |
874 |
> |
!!$ duduz_j(2) = duduz_j(2) + sw*pref*(ri3*(qzz_j*6.0_dp*cz_j*yhat) -& |
875 |
> |
!!$ rcuti4*(qzz_j*6.0_dp*cx_j*d(2))) |
876 |
> |
!!$ duduz_j(3) = duduz_j(3) + sw*pref*(ri3*(qzz_j*6.0_dp*cz_j*zhat) -& |
877 |
> |
!!$ rcuti4*(qzz_j*6.0_dp*cx_j*d(3))) |
878 |
> |
!!$ |
879 |
> |
!!$ else |
880 |
|
pref = pre14 * q_i / 3.0_dp |
881 |
|
vterm = pref * ri3 * (qxx_j * (3.0_dp*cx2 - 1.0_dp) + & |
882 |
|
qyy_j * (3.0_dp*cy2 - 1.0_dp) + & |
909 |
|
duduz_j(2) = duduz_j(2) + sw*pref * ri3*(qzz_j*6.0_dp*cz_j*yhat) |
910 |
|
duduz_j(3) = duduz_j(3) + sw*pref * ri3*(qzz_j*6.0_dp*cz_j*zhat) |
911 |
|
|
912 |
< |
endif |
912 |
> |
!!$ endif |
913 |
|
endif |
914 |
|
endif |
915 |
|
|
919 |
|
|
920 |
|
pref = pre12 * q_j * mu_i |
921 |
|
|
922 |
< |
if (summationMethod .eq. UNDAMPED_WOLF) then |
922 |
> |
!!$ if (summationMethod .eq. UNDAMPED_WOLF) then |
923 |
> |
!!$ ri2 = riji * riji |
924 |
> |
!!$ ri3 = ri2 * riji |
925 |
> |
!!$ |
926 |
> |
!!$ pref = pre12 * q_j * mu_i |
927 |
> |
!!$ vterm = pref * ct_i * (ri2 - rcuti2) |
928 |
> |
!!$ vpair = vpair + vterm |
929 |
> |
!!$ epot = epot + sw*vterm |
930 |
> |
!!$ |
931 |
> |
!!$ dudx = dudx + sw*pref * ( ri3*( uz_i(1) - 3.0d0*ct_i*xhat) & |
932 |
> |
!!$ - rcuti3*( uz_i(1) - 3.0d0*ct_i*d(1)*rcuti ) ) |
933 |
> |
!!$ dudy = dudy + sw*pref * ( ri3*( uz_i(2) - 3.0d0*ct_i*yhat) & |
934 |
> |
!!$ - rcuti3*( uz_i(2) - 3.0d0*ct_i*d(2)*rcuti ) ) |
935 |
> |
!!$ dudz = dudz + sw*pref * ( ri3*( uz_i(3) - 3.0d0*ct_i*zhat) & |
936 |
> |
!!$ - rcuti3*( uz_i(3) - 3.0d0*ct_i*d(3)*rcuti ) ) |
937 |
> |
!!$ |
938 |
> |
!!$ duduz_i(1) = duduz_i(1) + sw*pref*( ri2*xhat - d(1)*rcuti3 ) |
939 |
> |
!!$ duduz_i(2) = duduz_i(2) + sw*pref*( ri2*yhat - d(2)*rcuti3 ) |
940 |
> |
!!$ duduz_i(3) = duduz_i(3) + sw*pref*( ri2*zhat - d(3)*rcuti3 ) |
941 |
> |
!!$ |
942 |
> |
!!$ elseif (summationMethod .eq. REACTION_FIELD) then |
943 |
> |
if (summationMethod .eq. REACTION_FIELD) then |
944 |
|
ri2 = riji * riji |
945 |
|
ri3 = ri2 * riji |
946 |
|
|
947 |
|
pref = pre12 * q_j * mu_i |
883 |
– |
vterm = pref * ct_i * (ri2 - rcuti2) |
884 |
– |
vpair = vpair + vterm |
885 |
– |
epot = epot + sw*vterm |
886 |
– |
|
887 |
– |
dudx = dudx + sw*pref * ( ri3*( uz_i(1) - 3.0d0*ct_i*xhat) & |
888 |
– |
- rcuti3*( uz_i(1) - 3.0d0*ct_i*d(1)*rcuti ) ) |
889 |
– |
dudy = dudy + sw*pref * ( ri3*( uz_i(2) - 3.0d0*ct_i*yhat) & |
890 |
– |
- rcuti3*( uz_i(2) - 3.0d0*ct_i*d(2)*rcuti ) ) |
891 |
– |
dudz = dudz + sw*pref * ( ri3*( uz_i(3) - 3.0d0*ct_i*zhat) & |
892 |
– |
- rcuti3*( uz_i(3) - 3.0d0*ct_i*d(3)*rcuti ) ) |
893 |
– |
|
894 |
– |
duduz_i(1) = duduz_i(1) + sw*pref*( ri2*xhat - d(1)*rcuti3 ) |
895 |
– |
duduz_i(2) = duduz_i(2) + sw*pref*( ri2*yhat - d(2)*rcuti3 ) |
896 |
– |
duduz_i(3) = duduz_i(3) + sw*pref*( ri2*zhat - d(3)*rcuti3 ) |
897 |
– |
|
898 |
– |
elseif (summationMethod .eq. REACTION_FIELD) then |
899 |
– |
ri2 = riji * riji |
900 |
– |
ri3 = ri2 * riji |
901 |
– |
|
902 |
– |
pref = pre12 * q_j * mu_i |
948 |
|
vterm = pref * ct_i * ( ri2 - preRF2*rij ) |
949 |
|
vpair = vpair + vterm |
950 |
|
epot = epot + sw*vterm |
991 |
|
|
992 |
|
if (j_is_Dipole) then |
993 |
|
|
994 |
< |
if (summationMethod .eq. UNDAMPED_WOLF) then |
994 |
> |
!!$ if (summationMethod .eq. UNDAMPED_WOLF) then |
995 |
|
!!$ ct_ij = uz_i(1)*uz_j(1) + uz_i(2)*uz_j(2) + uz_i(3)*uz_j(3) |
996 |
|
!!$ |
997 |
|
!!$ ri2 = riji * riji |
1027 |
|
!!$ - rcuti3*(uz_i(2) - 3.0d0*ct_i*yhat)) |
1028 |
|
!!$ duduz_j(3) = duduz_j(3) + sw*pref*(ri3*(uz_i(3)-3.0d0*ct_i*zhat) & |
1029 |
|
!!$ - rcuti3*(uz_i(3) - 3.0d0*ct_i*zhat)) |
1030 |
< |
|
1031 |
< |
elseif (summationMethod .eq. DAMPED_WOLF) then |
1032 |
< |
ct_ij = uz_i(1)*uz_j(1) + uz_i(2)*uz_j(2) + uz_i(3)*uz_j(3) |
1033 |
< |
|
1034 |
< |
ri2 = riji * riji |
1035 |
< |
ri3 = ri2 * riji |
1036 |
< |
ri4 = ri2 * ri2 |
1037 |
< |
sc2 = scale * scale |
1038 |
< |
|
1039 |
< |
pref = pre22 * mu_i * mu_j |
1040 |
< |
vterm = pref * ri3 * (ct_ij - 3.0d0 * ct_i * ct_j) |
1041 |
< |
vpair = vpair + vterm |
1042 |
< |
epot = epot + sw*vterm |
1043 |
< |
|
1044 |
< |
a1 = 5.0d0 * ct_i * ct_j * sc2 - ct_ij |
1045 |
< |
|
1046 |
< |
dudx = dudx + sw*pref*3.0d0*ri4*(a1*xhat-ct_i*uz_j(1)-ct_j*uz_i(1)) |
1047 |
< |
dudy = dudy + sw*pref*3.0d0*ri4*(a1*yhat-ct_i*uz_j(2)-ct_j*uz_i(2)) |
1048 |
< |
dudz = dudz + sw*pref*3.0d0*ri4*(a1*zhat-ct_i*uz_j(3)-ct_j*uz_i(3)) |
1049 |
< |
|
1050 |
< |
duduz_i(1) = duduz_i(1) + sw*pref*ri3 *(uz_j(1) - 3.0d0*ct_j*xhat) |
1051 |
< |
duduz_i(2) = duduz_i(2) + sw*pref*ri3 *(uz_j(2) - 3.0d0*ct_j*yhat) |
1052 |
< |
duduz_i(3) = duduz_i(3) + sw*pref*ri3 *(uz_j(3) - 3.0d0*ct_j*zhat) |
1053 |
< |
|
1054 |
< |
duduz_j(1) = duduz_j(1) + sw*pref*ri3 *(uz_i(1) - 3.0d0*ct_i*xhat) |
1055 |
< |
duduz_j(2) = duduz_j(2) + sw*pref*ri3 *(uz_i(2) - 3.0d0*ct_i*yhat) |
1056 |
< |
duduz_j(3) = duduz_j(3) + sw*pref*ri3 *(uz_i(3) - 3.0d0*ct_i*zhat) |
1057 |
< |
|
1058 |
< |
elseif (summationMethod .eq. REACTION_FIELD) then |
1030 |
> |
!!$ |
1031 |
> |
!!$ elseif (summationMethod .eq. DAMPED_WOLF) then |
1032 |
> |
!!$ ct_ij = uz_i(1)*uz_j(1) + uz_i(2)*uz_j(2) + uz_i(3)*uz_j(3) |
1033 |
> |
!!$ |
1034 |
> |
!!$ ri2 = riji * riji |
1035 |
> |
!!$ ri3 = ri2 * riji |
1036 |
> |
!!$ ri4 = ri2 * ri2 |
1037 |
> |
!!$ sc2 = scale * scale |
1038 |
> |
!!$ |
1039 |
> |
!!$ pref = pre22 * mu_i * mu_j |
1040 |
> |
!!$ vterm = pref * ri3 * (ct_ij - 3.0d0 * ct_i * ct_j) |
1041 |
> |
!!$ vpair = vpair + vterm |
1042 |
> |
!!$ epot = epot + sw*vterm |
1043 |
> |
!!$ |
1044 |
> |
!!$ a1 = 5.0d0 * ct_i * ct_j * sc2 - ct_ij |
1045 |
> |
!!$ |
1046 |
> |
!!$ dudx = dudx + sw*pref*3.0d0*ri4*(a1*xhat-ct_i*uz_j(1)-ct_j*uz_i(1)) |
1047 |
> |
!!$ dudy = dudy + sw*pref*3.0d0*ri4*(a1*yhat-ct_i*uz_j(2)-ct_j*uz_i(2)) |
1048 |
> |
!!$ dudz = dudz + sw*pref*3.0d0*ri4*(a1*zhat-ct_i*uz_j(3)-ct_j*uz_i(3)) |
1049 |
> |
!!$ |
1050 |
> |
!!$ duduz_i(1) = duduz_i(1) + sw*pref*ri3 *(uz_j(1) - 3.0d0*ct_j*xhat) |
1051 |
> |
!!$ duduz_i(2) = duduz_i(2) + sw*pref*ri3 *(uz_j(2) - 3.0d0*ct_j*yhat) |
1052 |
> |
!!$ duduz_i(3) = duduz_i(3) + sw*pref*ri3 *(uz_j(3) - 3.0d0*ct_j*zhat) |
1053 |
> |
!!$ |
1054 |
> |
!!$ duduz_j(1) = duduz_j(1) + sw*pref*ri3 *(uz_i(1) - 3.0d0*ct_i*xhat) |
1055 |
> |
!!$ duduz_j(2) = duduz_j(2) + sw*pref*ri3 *(uz_i(2) - 3.0d0*ct_i*yhat) |
1056 |
> |
!!$ duduz_j(3) = duduz_j(3) + sw*pref*ri3 *(uz_i(3) - 3.0d0*ct_i*zhat) |
1057 |
> |
!!$ |
1058 |
> |
!!$ elseif (summationMethod .eq. REACTION_FIELD) then |
1059 |
> |
if (summationMethod .eq. REACTION_FIELD) then |
1060 |
|
ct_ij = uz_i(1)*uz_j(1) + uz_i(2)*uz_j(2) + uz_i(3)*uz_j(3) |
1061 |
|
|
1062 |
|
ri2 = riji * riji |
1160 |
|
cy2 = cy_i * cy_i |
1161 |
|
cz2 = cz_i * cz_i |
1162 |
|
|
1163 |
< |
if (summationMethod .eq. UNDAMPED_WOLF) then |
1164 |
< |
pref = pre14 * q_j / 3.0_dp |
1165 |
< |
vterm1 = pref * ri3*( qxx_i * (3.0_dp*cx2 - 1.0_dp) + & |
1166 |
< |
qyy_i * (3.0_dp*cy2 - 1.0_dp) + & |
1167 |
< |
qzz_i * (3.0_dp*cz2 - 1.0_dp) ) |
1168 |
< |
vterm2 = pref * rcuti3*( qxx_i * (3.0_dp*cx2 - 1.0_dp) + & |
1169 |
< |
qyy_i * (3.0_dp*cy2 - 1.0_dp) + & |
1170 |
< |
qzz_i * (3.0_dp*cz2 - 1.0_dp) ) |
1171 |
< |
vpair = vpair + ( vterm1 - vterm2 ) |
1172 |
< |
epot = epot + sw*( vterm1 - vterm2 ) |
1173 |
< |
|
1174 |
< |
dudx = dudx - sw*(5.0_dp*(vterm1*riji*xhat-vterm2*rcuti2*d(1))) +& |
1175 |
< |
sw*pref * ( (ri4 - rcuti4)*(qxx_i*(6.0_dp*cx_i*ux_i(1)) - & |
1176 |
< |
qxx_i*2.0_dp*(xhat - rcuti*d(1))) + & |
1177 |
< |
(ri4 - rcuti4)*(qyy_i*(6.0_dp*cy_i*uy_i(1)) - & |
1178 |
< |
qyy_i*2.0_dp*(xhat - rcuti*d(1))) + & |
1179 |
< |
(ri4 - rcuti4)*(qzz_i*(6.0_dp*cz_i*uz_i(1)) - & |
1180 |
< |
qzz_i*2.0_dp*(xhat - rcuti*d(1))) ) |
1181 |
< |
dudy = dudy - sw*(5.0_dp*(vterm1*riji*yhat-vterm2*rcuti2*d(2))) +& |
1182 |
< |
sw*pref * ( (ri4 - rcuti4)*(qxx_i*(6.0_dp*cx_i*ux_i(2)) - & |
1183 |
< |
qxx_i*2.0_dp*(yhat - rcuti*d(2))) + & |
1184 |
< |
(ri4 - rcuti4)*(qyy_i*(6.0_dp*cy_i*uy_i(2)) - & |
1185 |
< |
qyy_i*2.0_dp*(yhat - rcuti*d(2))) + & |
1186 |
< |
(ri4 - rcuti4)*(qzz_i*(6.0_dp*cz_i*uz_i(2)) - & |
1187 |
< |
qzz_i*2.0_dp*(yhat - rcuti*d(2))) ) |
1188 |
< |
dudz = dudz - sw*(5.0_dp*(vterm1*riji*zhat-vterm2*rcuti2*d(3))) +& |
1189 |
< |
sw*pref * ( (ri4 - rcuti4)*(qxx_i*(6.0_dp*cx_i*ux_i(3)) - & |
1190 |
< |
qxx_i*2.0_dp*(zhat - rcuti*d(3))) + & |
1191 |
< |
(ri4 - rcuti4)*(qyy_i*(6.0_dp*cy_i*uy_i(3)) - & |
1192 |
< |
qyy_i*2.0_dp*(zhat - rcuti*d(3))) + & |
1193 |
< |
(ri4 - rcuti4)*(qzz_i*(6.0_dp*cz_i*uz_i(3)) - & |
1194 |
< |
qzz_i*2.0_dp*(zhat - rcuti*d(3))) ) |
1195 |
< |
|
1196 |
< |
dudux_i(1) = dudux_i(1) + sw*pref*(ri3*(qxx_i*6.0_dp*cx_i*xhat) -& |
1197 |
< |
rcuti4*(qxx_i*6.0_dp*cx_i*d(1))) |
1198 |
< |
dudux_i(2) = dudux_i(2) + sw*pref*(ri3*(qxx_i*6.0_dp*cx_i*yhat) -& |
1199 |
< |
rcuti4*(qxx_i*6.0_dp*cx_i*d(2))) |
1200 |
< |
dudux_i(3) = dudux_i(3) + sw*pref*(ri3*(qxx_i*6.0_dp*cx_i*zhat) -& |
1201 |
< |
rcuti4*(qxx_i*6.0_dp*cx_i*d(3))) |
1202 |
< |
|
1203 |
< |
duduy_i(1) = duduy_i(1) + sw*pref*(ri3*(qyy_i*6.0_dp*cy_i*xhat) -& |
1204 |
< |
rcuti4*(qyy_i*6.0_dp*cx_i*d(1))) |
1205 |
< |
duduy_i(2) = duduy_i(2) + sw*pref*(ri3*(qyy_i*6.0_dp*cy_i*yhat) -& |
1206 |
< |
rcuti4*(qyy_i*6.0_dp*cx_i*d(2))) |
1207 |
< |
duduy_i(3) = duduy_i(3) + sw*pref*(ri3*(qyy_i*6.0_dp*cy_i*zhat) -& |
1208 |
< |
rcuti4*(qyy_i*6.0_dp*cx_i*d(3))) |
1209 |
< |
|
1210 |
< |
duduz_i(1) = duduz_i(1) + sw*pref*(ri3*(qzz_i*6.0_dp*cz_i*xhat) -& |
1211 |
< |
rcuti4*(qzz_i*6.0_dp*cx_i*d(1))) |
1212 |
< |
duduz_i(2) = duduz_i(2) + sw*pref*(ri3*(qzz_i*6.0_dp*cz_i*yhat) -& |
1213 |
< |
rcuti4*(qzz_i*6.0_dp*cx_i*d(2))) |
1214 |
< |
duduz_i(3) = duduz_i(3) + sw*pref*(ri3*(qzz_i*6.0_dp*cz_i*zhat) -& |
1215 |
< |
rcuti4*(qzz_i*6.0_dp*cx_i*d(3))) |
1216 |
< |
|
1217 |
< |
else |
1163 |
> |
!!$ if (summationMethod .eq. UNDAMPED_WOLF) then |
1164 |
> |
!!$ pref = pre14 * q_j / 3.0_dp |
1165 |
> |
!!$ vterm1 = pref * ri3*( qxx_i * (3.0_dp*cx2 - 1.0_dp) + & |
1166 |
> |
!!$ qyy_i * (3.0_dp*cy2 - 1.0_dp) + & |
1167 |
> |
!!$ qzz_i * (3.0_dp*cz2 - 1.0_dp) ) |
1168 |
> |
!!$ vterm2 = pref * rcuti3*( qxx_i * (3.0_dp*cx2 - 1.0_dp) + & |
1169 |
> |
!!$ qyy_i * (3.0_dp*cy2 - 1.0_dp) + & |
1170 |
> |
!!$ qzz_i * (3.0_dp*cz2 - 1.0_dp) ) |
1171 |
> |
!!$ vpair = vpair + ( vterm1 - vterm2 ) |
1172 |
> |
!!$ epot = epot + sw*( vterm1 - vterm2 ) |
1173 |
> |
!!$ |
1174 |
> |
!!$ dudx = dudx - sw*(5.0_dp*(vterm1*riji*xhat-vterm2*rcuti2*d(1))) +& |
1175 |
> |
!!$ sw*pref * ( (ri4 - rcuti4)*(qxx_i*(6.0_dp*cx_i*ux_i(1)) - & |
1176 |
> |
!!$ qxx_i*2.0_dp*(xhat - rcuti*d(1))) + & |
1177 |
> |
!!$ (ri4 - rcuti4)*(qyy_i*(6.0_dp*cy_i*uy_i(1)) - & |
1178 |
> |
!!$ qyy_i*2.0_dp*(xhat - rcuti*d(1))) + & |
1179 |
> |
!!$ (ri4 - rcuti4)*(qzz_i*(6.0_dp*cz_i*uz_i(1)) - & |
1180 |
> |
!!$ qzz_i*2.0_dp*(xhat - rcuti*d(1))) ) |
1181 |
> |
!!$ dudy = dudy - sw*(5.0_dp*(vterm1*riji*yhat-vterm2*rcuti2*d(2))) +& |
1182 |
> |
!!$ sw*pref * ( (ri4 - rcuti4)*(qxx_i*(6.0_dp*cx_i*ux_i(2)) - & |
1183 |
> |
!!$ qxx_i*2.0_dp*(yhat - rcuti*d(2))) + & |
1184 |
> |
!!$ (ri4 - rcuti4)*(qyy_i*(6.0_dp*cy_i*uy_i(2)) - & |
1185 |
> |
!!$ qyy_i*2.0_dp*(yhat - rcuti*d(2))) + & |
1186 |
> |
!!$ (ri4 - rcuti4)*(qzz_i*(6.0_dp*cz_i*uz_i(2)) - & |
1187 |
> |
!!$ qzz_i*2.0_dp*(yhat - rcuti*d(2))) ) |
1188 |
> |
!!$ dudz = dudz - sw*(5.0_dp*(vterm1*riji*zhat-vterm2*rcuti2*d(3))) +& |
1189 |
> |
!!$ sw*pref * ( (ri4 - rcuti4)*(qxx_i*(6.0_dp*cx_i*ux_i(3)) - & |
1190 |
> |
!!$ qxx_i*2.0_dp*(zhat - rcuti*d(3))) + & |
1191 |
> |
!!$ (ri4 - rcuti4)*(qyy_i*(6.0_dp*cy_i*uy_i(3)) - & |
1192 |
> |
!!$ qyy_i*2.0_dp*(zhat - rcuti*d(3))) + & |
1193 |
> |
!!$ (ri4 - rcuti4)*(qzz_i*(6.0_dp*cz_i*uz_i(3)) - & |
1194 |
> |
!!$ qzz_i*2.0_dp*(zhat - rcuti*d(3))) ) |
1195 |
> |
!!$ |
1196 |
> |
!!$ dudux_i(1) = dudux_i(1) + sw*pref*(ri3*(qxx_i*6.0_dp*cx_i*xhat) -& |
1197 |
> |
!!$ rcuti4*(qxx_i*6.0_dp*cx_i*d(1))) |
1198 |
> |
!!$ dudux_i(2) = dudux_i(2) + sw*pref*(ri3*(qxx_i*6.0_dp*cx_i*yhat) -& |
1199 |
> |
!!$ rcuti4*(qxx_i*6.0_dp*cx_i*d(2))) |
1200 |
> |
!!$ dudux_i(3) = dudux_i(3) + sw*pref*(ri3*(qxx_i*6.0_dp*cx_i*zhat) -& |
1201 |
> |
!!$ rcuti4*(qxx_i*6.0_dp*cx_i*d(3))) |
1202 |
> |
!!$ |
1203 |
> |
!!$ duduy_i(1) = duduy_i(1) + sw*pref*(ri3*(qyy_i*6.0_dp*cy_i*xhat) -& |
1204 |
> |
!!$ rcuti4*(qyy_i*6.0_dp*cx_i*d(1))) |
1205 |
> |
!!$ duduy_i(2) = duduy_i(2) + sw*pref*(ri3*(qyy_i*6.0_dp*cy_i*yhat) -& |
1206 |
> |
!!$ rcuti4*(qyy_i*6.0_dp*cx_i*d(2))) |
1207 |
> |
!!$ duduy_i(3) = duduy_i(3) + sw*pref*(ri3*(qyy_i*6.0_dp*cy_i*zhat) -& |
1208 |
> |
!!$ rcuti4*(qyy_i*6.0_dp*cx_i*d(3))) |
1209 |
> |
!!$ |
1210 |
> |
!!$ duduz_i(1) = duduz_i(1) + sw*pref*(ri3*(qzz_i*6.0_dp*cz_i*xhat) -& |
1211 |
> |
!!$ rcuti4*(qzz_i*6.0_dp*cx_i*d(1))) |
1212 |
> |
!!$ duduz_i(2) = duduz_i(2) + sw*pref*(ri3*(qzz_i*6.0_dp*cz_i*yhat) -& |
1213 |
> |
!!$ rcuti4*(qzz_i*6.0_dp*cx_i*d(2))) |
1214 |
> |
!!$ duduz_i(3) = duduz_i(3) + sw*pref*(ri3*(qzz_i*6.0_dp*cz_i*zhat) -& |
1215 |
> |
!!$ rcuti4*(qzz_i*6.0_dp*cx_i*d(3))) |
1216 |
> |
!!$ |
1217 |
> |
!!$ else |
1218 |
|
pref = pre14 * q_j / 3.0_dp |
1219 |
|
vterm = pref * ri3 * (qxx_i * (3.0_dp*cx2 - 1.0_dp) + & |
1220 |
|
qyy_i * (3.0_dp*cy2 - 1.0_dp) + & |
1246 |
|
duduz_i(1) = duduz_i(1) + sw*pref*ri3*(qzz_i*6.0_dp*cz_i*xhat) |
1247 |
|
duduz_i(2) = duduz_i(2) + sw*pref*ri3*(qzz_i*6.0_dp*cz_i*yhat) |
1248 |
|
duduz_i(3) = duduz_i(3) + sw*pref*ri3*(qzz_i*6.0_dp*cz_i*zhat) |
1249 |
< |
endif |
1249 |
> |
!!$ endif |
1250 |
|
endif |
1251 |
|
endif |
1252 |
|
|
1407 |
|
|
1408 |
|
endif |
1409 |
|
|
1410 |
< |
elseif (summationMethod .eq. UNDAMPED_WOLF) then |
1411 |
< |
if (ElectrostaticMap(atid1)%is_Charge) then |
1412 |
< |
c1 = getCharge(atid1) |
1413 |
< |
|
1414 |
< |
mypot = mypot - (rcuti * 0.5_dp * c1 * c1) |
1415 |
< |
endif |
1416 |
< |
|
1417 |
< |
elseif (summationMethod .eq. DAMPED_WOLF) then |
1418 |
< |
if (ElectrostaticMap(atid1)%is_Charge) then |
1419 |
< |
c1 = getCharge(atid1) |
1420 |
< |
|
1421 |
< |
mypot = mypot - (constERFC * rcuti * 0.5_dp + & |
1422 |
< |
dampingAlpha*invRootPi) * c1 * c1 |
1423 |
< |
endif |
1410 |
> |
!!$ elseif (summationMethod .eq. UNDAMPED_WOLF) then |
1411 |
> |
!!$ if (ElectrostaticMap(atid1)%is_Charge) then |
1412 |
> |
!!$ c1 = getCharge(atid1) |
1413 |
> |
!!$ |
1414 |
> |
!!$ mypot = mypot - (rcuti * 0.5_dp * c1 * c1) |
1415 |
> |
!!$ endif |
1416 |
> |
!!$ |
1417 |
> |
!!$ elseif (summationMethod .eq. DAMPED_WOLF) then |
1418 |
> |
!!$ if (ElectrostaticMap(atid1)%is_Charge) then |
1419 |
> |
!!$ c1 = getCharge(atid1) |
1420 |
> |
!!$ |
1421 |
> |
!!$ mypot = mypot - (constERFC * rcuti * 0.5_dp + & |
1422 |
> |
!!$ dampingAlpha*invRootPi) * c1 * c1 |
1423 |
> |
!!$ endif |
1424 |
|
endif |
1425 |
|
|
1426 |
|
return |