58 |
|
#define __FORTRAN90 |
59 |
|
#include "UseTheForce/DarkSide/fInteractionMap.h" |
60 |
|
#include "UseTheForce/DarkSide/fElectrostaticSummationMethod.h" |
61 |
+ |
#include "UseTheForce/DarkSide/fElectrostaticScreeningMethod.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 |
85 |
|
logical, save :: haveDefaultCutoff = .false. |
86 |
|
real(kind=DP), save :: dampingAlpha = 0.0_DP |
87 |
+ |
real(kind=DP), save :: alpha2 = 0.0_DP |
88 |
|
logical, save :: haveDampingAlpha = .false. |
89 |
|
real(kind=DP), save :: dielectric = 1.0_DP |
90 |
|
logical, save :: haveDielectric = .false. |
87 |
– |
real(kind=DP), save :: constERFC = 0.0_DP |
91 |
|
real(kind=DP), save :: constEXP = 0.0_DP |
92 |
|
real(kind=dp), save :: rcuti = 0.0_DP |
93 |
|
real(kind=dp), save :: rcuti2 = 0.0_DP |
100 |
|
real(kind=dp), save :: rrfsq = 1.0_DP |
101 |
|
real(kind=dp), save :: preRF = 0.0_DP |
102 |
|
real(kind=dp), save :: preRF2 = 0.0_DP |
103 |
< |
|
103 |
> |
real(kind=dp), save :: f0 = 1.0_DP |
104 |
> |
real(kind=dp), save :: f1 = 1.0_DP |
105 |
> |
real(kind=dp), save :: f2 = 0.0_DP |
106 |
> |
real(kind=dp), save :: f0c = 1.0_DP |
107 |
> |
real(kind=dp), save :: f1c = 1.0_DP |
108 |
> |
real(kind=dp), save :: f2c = 0.0_DP |
109 |
> |
|
110 |
|
#ifdef __IFC |
111 |
|
! error function for ifc version > 7. |
112 |
|
double precision, external :: derfc |
113 |
|
#endif |
114 |
|
|
115 |
|
public :: setElectrostaticSummationMethod |
116 |
+ |
public :: setScreeningMethod |
117 |
|
public :: setElectrostaticCutoffRadius |
118 |
< |
public :: setDampedWolfAlpha |
118 |
> |
public :: setDampingAlpha |
119 |
|
public :: setReactionFieldDielectric |
120 |
|
public :: newElectrostaticType |
121 |
|
public :: setCharge |
156 |
|
summationMethod = the_ESM |
157 |
|
|
158 |
|
end subroutine setElectrostaticSummationMethod |
159 |
+ |
|
160 |
+ |
subroutine setScreeningMethod(the_SM) |
161 |
+ |
integer, intent(in) :: the_SM |
162 |
+ |
screeningMethod = the_SM |
163 |
+ |
end subroutine setScreeningMethod |
164 |
|
|
165 |
|
subroutine setElectrostaticCutoffRadius(thisRcut, thisRsw) |
166 |
|
real(kind=dp), intent(in) :: thisRcut |
171 |
|
haveDefaultCutoff = .true. |
172 |
|
end subroutine setElectrostaticCutoffRadius |
173 |
|
|
174 |
< |
subroutine setDampedWolfAlpha(thisAlpha) |
174 |
> |
subroutine setDampingAlpha(thisAlpha) |
175 |
|
real(kind=dp), intent(in) :: thisAlpha |
176 |
|
dampingAlpha = thisAlpha |
177 |
+ |
alpha2 = dampingAlpha*dampingAlpha |
178 |
|
haveDampingAlpha = .true. |
179 |
< |
end subroutine setDampedWolfAlpha |
179 |
> |
end subroutine setDampingAlpha |
180 |
|
|
181 |
|
subroutine setReactionFieldDielectric(thisDielectric) |
182 |
|
real(kind=dp), intent(in) :: thisDielectric |
405 |
|
rcuti3 = rcuti2*rcuti |
406 |
|
rcuti4 = rcuti2*rcuti2 |
407 |
|
|
408 |
< |
if (summationMethod .eq. DAMPED_WOLF) then |
408 |
> |
if (screeningMethod .eq. DAMPED) then |
409 |
|
if (.not.haveDampingAlpha) then |
410 |
|
call handleError("checkSummationMethod", "no Damping Alpha set!") |
411 |
|
endif |
414 |
|
call handleError("checkSummationMethod", "no Default Cutoff set!") |
415 |
|
endif |
416 |
|
|
417 |
< |
constEXP = exp(-dampingAlpha*dampingAlpha*defaultCutoff*defaultCutoff) |
402 |
< |
constERFC = derfc(dampingAlpha*defaultCutoff) |
417 |
> |
constEXP = exp(-alpha2*defaultCutoff*defaultCutoff) |
418 |
|
invRootPi = 0.56418958354775628695d0 |
419 |
< |
alphaPi = 2*dampingAlpha*invRootPi |
420 |
< |
|
419 |
> |
alphaPi = 2.0d0*dampingAlpha*invRootPi |
420 |
> |
f0c = derfc(dampingAlpha*defaultCutoff) |
421 |
> |
f1c = alphaPi*defaultCutoff*constEXP + f0c |
422 |
> |
f2c = alphaPi*2.0d0*alpha2*constEXP*rcuti2 |
423 |
> |
|
424 |
|
endif |
425 |
|
|
426 |
|
if (summationMethod .eq. REACTION_FIELD) then |
438 |
|
summationMethodChecked = .true. |
439 |
|
end subroutine checkSummationMethod |
440 |
|
|
441 |
< |
!!$ |
424 |
< |
!!$ subroutine doElectrostaticPair(atom1, atom2, d, rij, r2, sw, & |
425 |
< |
!!$ vpair, fpair, pot, eFrame, f, t, do_pot) |
441 |
> |
|
442 |
|
subroutine doElectrostaticPair(atom1, atom2, d, rij, r2, sw, & |
443 |
< |
vpair, fpair, pot, eFrame, f, t, do_pot, felec) |
443 |
> |
vpair, fpair, pot, eFrame, f, t, do_pot) |
444 |
|
|
445 |
|
logical, intent(in) :: do_pot |
446 |
|
|
451 |
|
real(kind=dp), intent(in), dimension(3) :: d |
452 |
|
real(kind=dp), intent(inout) :: vpair |
453 |
|
real(kind=dp), intent(inout), dimension(3) :: fpair |
438 |
– |
real(kind=dp), intent(inout), dimension(3) :: felec |
454 |
|
|
455 |
|
real( kind = dp ) :: pot |
456 |
|
real( kind = dp ), dimension(9,nLocal) :: eFrame |
457 |
|
real( kind = dp ), dimension(3,nLocal) :: f |
458 |
+ |
real( kind = dp ), dimension(3,nLocal) :: felec |
459 |
|
real( kind = dp ), dimension(3,nLocal) :: t |
460 |
|
|
461 |
|
real (kind = dp), dimension(3) :: ux_i, uy_i, uz_i |
473 |
|
real (kind=dp) :: cx_i, cy_i, cz_i |
474 |
|
real (kind=dp) :: cx_j, cy_j, cz_j |
475 |
|
real (kind=dp) :: cx2, cy2, cz2 |
476 |
< |
real (kind=dp) :: ct_i, ct_j, ct_ij, a1 |
476 |
> |
real (kind=dp) :: ct_i, ct_j, ct_ij, a0, a1 |
477 |
|
real (kind=dp) :: riji, ri, ri2, ri3, ri4 |
478 |
|
real (kind=dp) :: pref, vterm, epot, dudr, vterm1, vterm2 |
479 |
|
real (kind=dp) :: xhat, yhat, zhat |
480 |
|
real (kind=dp) :: dudx, dudy, dudz |
481 |
|
real (kind=dp) :: scale, sc2, bigR |
482 |
< |
real (kind=dp) :: varERFC, varEXP |
483 |
< |
real (kind=dp) :: limScale |
482 |
> |
real (kind=dp) :: varEXP |
483 |
> |
real (kind=dp) :: pot_term |
484 |
|
real (kind=dp) :: preVal, rfVal |
485 |
|
|
486 |
|
if (.not.allocated(ElectrostaticMap)) then |
500 |
|
me2 = atid(atom2) |
501 |
|
#endif |
502 |
|
|
503 |
+ |
!!$ if (rij .ge. defaultCutoff) then |
504 |
+ |
!!$ write(*,*) 'warning: rij = ', rij, ' rcut = ', defaultCutoff, ' sw = ', sw |
505 |
+ |
!!$ endif |
506 |
+ |
|
507 |
|
!! some variables we'll need independent of electrostatic type: |
508 |
|
|
509 |
|
riji = 1.0d0 / rij |
646 |
|
if (i_is_Charge) then |
647 |
|
|
648 |
|
if (j_is_Charge) then |
649 |
+ |
if (screeningMethod .eq. DAMPED) then |
650 |
+ |
f0 = derfc(dampingAlpha*rij) |
651 |
+ |
varEXP = exp(-alpha2*rij*rij) |
652 |
+ |
f1 = alphaPi*rij*varEXP + f0 |
653 |
+ |
endif |
654 |
|
|
655 |
< |
if (summationMethod .eq. UNDAMPED_WOLF) then |
656 |
< |
vterm = pre11 * q_i * q_j * (riji - rcuti) |
657 |
< |
vpair = vpair + vterm |
658 |
< |
epot = epot + sw*vterm |
655 |
> |
preVal = pre11 * q_i * q_j |
656 |
> |
|
657 |
> |
if (summationMethod .eq. SHIFTED_POTENTIAL) then |
658 |
> |
vterm = preVal * (riji*f0 - rcuti*f0c) |
659 |
|
|
660 |
< |
dudr = -sw*pre11*q_i*q_j * (riji*riji-rcuti2) |
660 |
> |
dudr = -sw * preVal * riji * riji * f1 |
661 |
> |
|
662 |
> |
elseif (summationMethod .eq. SHIFTED_FORCE) then |
663 |
> |
vterm = preVal * ( riji*f0 - rcuti*f0c + & |
664 |
> |
f1c*rcuti2*(rij-defaultCutoff) ) |
665 |
|
|
666 |
< |
dudx = dudx + dudr * xhat |
667 |
< |
dudy = dudy + dudr * yhat |
639 |
< |
dudz = dudz + dudr * zhat |
640 |
< |
|
641 |
< |
elseif (summationMethod .eq. DAMPED_WOLF) then |
642 |
< |
varERFC = derfc(dampingAlpha*rij) |
643 |
< |
varEXP = exp(-dampingAlpha*dampingAlpha*rij*rij) |
644 |
< |
vterm = pre11 * q_i * q_j * (varERFC*riji - constERFC*rcuti) |
645 |
< |
vpair = vpair + vterm |
646 |
< |
epot = epot + sw*vterm |
647 |
< |
|
648 |
< |
dudr = -sw*pre11*q_i*q_j * (((varERFC*riji*riji & |
649 |
< |
+ alphaPi*varEXP*riji) - (constERFC*rcuti2 & |
650 |
< |
+ alphaPi*constEXP*rcuti)) ) |
651 |
< |
|
652 |
< |
dudx = dudx + dudr * xhat |
653 |
< |
dudy = dudy + dudr * yhat |
654 |
< |
dudz = dudz + dudr * zhat |
655 |
< |
|
666 |
> |
dudr = -sw*preVal * (riji*riji*f1 - rcuti2*f1c) |
667 |
> |
|
668 |
|
elseif (summationMethod .eq. REACTION_FIELD) then |
657 |
– |
preVal = pre11 * q_i * q_j |
669 |
|
rfVal = preRF*rij*rij |
670 |
|
vterm = preVal * ( riji + rfVal ) |
671 |
|
|
661 |
– |
vpair = vpair + vterm |
662 |
– |
epot = epot + sw*vterm |
663 |
– |
|
672 |
|
dudr = sw * preVal * ( 2.0d0*rfVal - riji )*riji |
673 |
< |
|
666 |
< |
dudx = dudx + dudr * xhat |
667 |
< |
dudy = dudy + dudr * yhat |
668 |
< |
dudz = dudz + dudr * zhat |
669 |
< |
|
673 |
> |
|
674 |
|
else |
675 |
< |
vterm = pre11 * q_i * q_j * riji |
672 |
< |
vpair = vpair + vterm |
673 |
< |
epot = epot + sw*vterm |
675 |
> |
vterm = preVal * riji*f0 |
676 |
|
|
677 |
< |
dudr = - sw * vterm * riji |
678 |
< |
|
677 |
< |
dudx = dudx + dudr * xhat |
678 |
< |
dudy = dudy + dudr * yhat |
679 |
< |
dudz = dudz + dudr * zhat |
680 |
< |
|
677 |
> |
dudr = - sw * preVal * riji*riji*f1 |
678 |
> |
|
679 |
|
endif |
680 |
|
|
681 |
+ |
vpair = vpair + vterm |
682 |
+ |
epot = epot + sw*vterm |
683 |
+ |
|
684 |
+ |
dudx = dudx + dudr * xhat |
685 |
+ |
dudy = dudy + dudr * yhat |
686 |
+ |
dudz = dudz + dudr * zhat |
687 |
+ |
|
688 |
|
endif |
689 |
|
|
690 |
|
if (j_is_Dipole) then |
691 |
|
|
692 |
|
pref = pre12 * q_i * mu_j |
693 |
|
|
694 |
< |
if (summationMethod .eq. UNDAMPED_WOLF) then |
690 |
< |
ri2 = riji * riji |
691 |
< |
ri3 = ri2 * riji |
692 |
< |
|
693 |
< |
pref = pre12 * q_i * mu_j |
694 |
< |
vterm = - pref * ct_j * (ri2 - rcuti2) |
695 |
< |
vpair = vpair + vterm |
696 |
< |
epot = epot + sw*vterm |
697 |
< |
|
698 |
< |
!! this has a + sign in the () because the rij vector is |
699 |
< |
!! r_j - r_i and the charge-dipole potential takes the origin |
700 |
< |
!! as the point dipole, which is atom j in this case. |
701 |
< |
|
702 |
< |
dudx = dudx - sw*pref * ( ri3*( uz_j(1) - 3.0d0*ct_j*xhat) & |
703 |
< |
- rcuti3*( uz_j(1) - 3.0d0*ct_j*d(1)*rcuti ) ) |
704 |
< |
dudy = dudy - sw*pref * ( ri3*( uz_j(2) - 3.0d0*ct_j*yhat) & |
705 |
< |
- rcuti3*( uz_j(2) - 3.0d0*ct_j*d(2)*rcuti ) ) |
706 |
< |
dudz = dudz - sw*pref * ( ri3*( uz_j(3) - 3.0d0*ct_j*zhat) & |
707 |
< |
- rcuti3*( uz_j(3) - 3.0d0*ct_j*d(3)*rcuti ) ) |
708 |
< |
|
709 |
< |
duduz_j(1) = duduz_j(1) - sw*pref*( ri2*xhat - d(1)*rcuti3 ) |
710 |
< |
duduz_j(2) = duduz_j(2) - sw*pref*( ri2*yhat - d(2)*rcuti3 ) |
711 |
< |
duduz_j(3) = duduz_j(3) - sw*pref*( ri2*zhat - d(3)*rcuti3 ) |
712 |
< |
|
713 |
< |
elseif (summationMethod .eq. REACTION_FIELD) then |
694 |
> |
if (summationMethod .eq. REACTION_FIELD) then |
695 |
|
ri2 = riji * riji |
696 |
|
ri3 = ri2 * riji |
697 |
|
|
717 |
– |
pref = pre12 * q_i * mu_j |
698 |
|
vterm = - pref * ct_j * ( ri2 - preRF2*rij ) |
699 |
|
vpair = vpair + vterm |
700 |
|
epot = epot + sw*vterm |
727 |
|
ri3 = ri2 * ri |
728 |
|
sc2 = scale * scale |
729 |
|
|
750 |
– |
pref = pre12 * q_i * mu_j |
730 |
|
vterm = - pref * ct_j * ri2 * scale |
731 |
|
vpair = vpair + vterm |
732 |
|
epot = epot + sw*vterm |
754 |
|
cy2 = cy_j * cy_j |
755 |
|
cz2 = cz_j * cz_j |
756 |
|
|
757 |
< |
if (summationMethod .eq. UNDAMPED_WOLF) then |
758 |
< |
pref = pre14 * q_i / 3.0_dp |
759 |
< |
vterm1 = pref * ri3*( qxx_j * (3.0_dp*cx2 - 1.0_dp) + & |
760 |
< |
qyy_j * (3.0_dp*cy2 - 1.0_dp) + & |
761 |
< |
qzz_j * (3.0_dp*cz2 - 1.0_dp) ) |
762 |
< |
vterm2 = pref * rcuti3*( qxx_j * (3.0_dp*cx2 - 1.0_dp) + & |
784 |
< |
qyy_j * (3.0_dp*cy2 - 1.0_dp) + & |
785 |
< |
qzz_j * (3.0_dp*cz2 - 1.0_dp) ) |
786 |
< |
vpair = vpair + ( vterm1 - vterm2 ) |
787 |
< |
epot = epot + sw*( vterm1 - vterm2 ) |
788 |
< |
|
789 |
< |
dudx = dudx - (5.0_dp * & |
790 |
< |
(vterm1*riji*xhat - vterm2*rcuti2*d(1))) + sw*pref * ( & |
791 |
< |
(ri4 - rcuti4)*(qxx_j*(6.0_dp*cx_j*ux_j(1)) - & |
792 |
< |
qxx_j*2.0_dp*(xhat - rcuti*d(1))) + & |
793 |
< |
(ri4 - rcuti4)*(qyy_j*(6.0_dp*cy_j*uy_j(1)) - & |
794 |
< |
qyy_j*2.0_dp*(xhat - rcuti*d(1))) + & |
795 |
< |
(ri4 - rcuti4)*(qzz_j*(6.0_dp*cz_j*uz_j(1)) - & |
796 |
< |
qzz_j*2.0_dp*(xhat - rcuti*d(1))) ) |
797 |
< |
dudy = dudy - (5.0_dp * & |
798 |
< |
(vterm1*riji*yhat - vterm2*rcuti2*d(2))) + sw*pref * ( & |
799 |
< |
(ri4 - rcuti4)*(qxx_j*(6.0_dp*cx_j*ux_j(2)) - & |
800 |
< |
qxx_j*2.0_dp*(yhat - rcuti*d(2))) + & |
801 |
< |
(ri4 - rcuti4)*(qyy_j*(6.0_dp*cy_j*uy_j(2)) - & |
802 |
< |
qyy_j*2.0_dp*(yhat - rcuti*d(2))) + & |
803 |
< |
(ri4 - rcuti4)*(qzz_j*(6.0_dp*cz_j*uz_j(2)) - & |
804 |
< |
qzz_j*2.0_dp*(yhat - rcuti*d(2))) ) |
805 |
< |
dudz = dudz - (5.0_dp * & |
806 |
< |
(vterm1*riji*zhat - vterm2*rcuti2*d(3))) + sw*pref * ( & |
807 |
< |
(ri4 - rcuti4)*(qxx_j*(6.0_dp*cx_j*ux_j(3)) - & |
808 |
< |
qxx_j*2.0_dp*(zhat - rcuti*d(3))) + & |
809 |
< |
(ri4 - rcuti4)*(qyy_j*(6.0_dp*cy_j*uy_j(3)) - & |
810 |
< |
qyy_j*2.0_dp*(zhat - rcuti*d(3))) + & |
811 |
< |
(ri4 - rcuti4)*(qzz_j*(6.0_dp*cz_j*uz_j(3)) - & |
812 |
< |
qzz_j*2.0_dp*(zhat - rcuti*d(3))) ) |
813 |
< |
|
814 |
< |
dudux_j(1) = dudux_j(1) + sw*pref*(ri3*(qxx_j*6.0_dp*cx_j*xhat) -& |
815 |
< |
rcuti4*(qxx_j*6.0_dp*cx_j*d(1))) |
816 |
< |
dudux_j(2) = dudux_j(2) + sw*pref*(ri3*(qxx_j*6.0_dp*cx_j*yhat) -& |
817 |
< |
rcuti4*(qxx_j*6.0_dp*cx_j*d(2))) |
818 |
< |
dudux_j(3) = dudux_j(3) + sw*pref*(ri3*(qxx_j*6.0_dp*cx_j*zhat) -& |
819 |
< |
rcuti4*(qxx_j*6.0_dp*cx_j*d(3))) |
820 |
< |
|
821 |
< |
duduy_j(1) = duduy_j(1) + sw*pref*(ri3*(qyy_j*6.0_dp*cy_j*xhat) -& |
822 |
< |
rcuti4*(qyy_j*6.0_dp*cx_j*d(1))) |
823 |
< |
duduy_j(2) = duduy_j(2) + sw*pref*(ri3*(qyy_j*6.0_dp*cy_j*yhat) -& |
824 |
< |
rcuti4*(qyy_j*6.0_dp*cx_j*d(2))) |
825 |
< |
duduy_j(3) = duduy_j(3) + sw*pref*(ri3*(qyy_j*6.0_dp*cy_j*zhat) -& |
826 |
< |
rcuti4*(qyy_j*6.0_dp*cx_j*d(3))) |
827 |
< |
|
828 |
< |
duduz_j(1) = duduz_j(1) + sw*pref*(ri3*(qzz_j*6.0_dp*cz_j*xhat) -& |
829 |
< |
rcuti4*(qzz_j*6.0_dp*cx_j*d(1))) |
830 |
< |
duduz_j(2) = duduz_j(2) + sw*pref*(ri3*(qzz_j*6.0_dp*cz_j*yhat) -& |
831 |
< |
rcuti4*(qzz_j*6.0_dp*cx_j*d(2))) |
832 |
< |
duduz_j(3) = duduz_j(3) + sw*pref*(ri3*(qzz_j*6.0_dp*cz_j*zhat) -& |
833 |
< |
rcuti4*(qzz_j*6.0_dp*cx_j*d(3))) |
834 |
< |
|
835 |
< |
else |
836 |
< |
pref = pre14 * q_i / 3.0_dp |
837 |
< |
vterm = pref * ri3 * (qxx_j * (3.0_dp*cx2 - 1.0_dp) + & |
838 |
< |
qyy_j * (3.0_dp*cy2 - 1.0_dp) + & |
839 |
< |
qzz_j * (3.0_dp*cz2 - 1.0_dp)) |
840 |
< |
vpair = vpair + vterm |
841 |
< |
epot = epot + sw*vterm |
842 |
< |
|
843 |
< |
dudx = dudx - 5.0_dp*sw*vterm*riji*xhat + sw*pref * ri4 * ( & |
844 |
< |
qxx_j*(6.0_dp*cx_j*ux_j(1) - 2.0_dp*xhat) + & |
845 |
< |
qyy_j*(6.0_dp*cy_j*uy_j(1) - 2.0_dp*xhat) + & |
846 |
< |
qzz_j*(6.0_dp*cz_j*uz_j(1) - 2.0_dp*xhat) ) |
847 |
< |
dudy = dudy - 5.0_dp*sw*vterm*riji*yhat + sw*pref * ri4 * ( & |
848 |
< |
qxx_j*(6.0_dp*cx_j*ux_j(2) - 2.0_dp*yhat) + & |
849 |
< |
qyy_j*(6.0_dp*cy_j*uy_j(2) - 2.0_dp*yhat) + & |
850 |
< |
qzz_j*(6.0_dp*cz_j*uz_j(2) - 2.0_dp*yhat) ) |
851 |
< |
dudz = dudz - 5.0_dp*sw*vterm*riji*zhat + sw*pref * ri4 * ( & |
852 |
< |
qxx_j*(6.0_dp*cx_j*ux_j(3) - 2.0_dp*zhat) + & |
853 |
< |
qyy_j*(6.0_dp*cy_j*uy_j(3) - 2.0_dp*zhat) + & |
854 |
< |
qzz_j*(6.0_dp*cz_j*uz_j(3) - 2.0_dp*zhat) ) |
855 |
< |
|
856 |
< |
dudux_j(1) = dudux_j(1) + sw*pref * ri3*(qxx_j*6.0_dp*cx_j*xhat) |
857 |
< |
dudux_j(2) = dudux_j(2) + sw*pref * ri3*(qxx_j*6.0_dp*cx_j*yhat) |
858 |
< |
dudux_j(3) = dudux_j(3) + sw*pref * ri3*(qxx_j*6.0_dp*cx_j*zhat) |
859 |
< |
|
860 |
< |
duduy_j(1) = duduy_j(1) + sw*pref * ri3*(qyy_j*6.0_dp*cy_j*xhat) |
861 |
< |
duduy_j(2) = duduy_j(2) + sw*pref * ri3*(qyy_j*6.0_dp*cy_j*yhat) |
862 |
< |
duduy_j(3) = duduy_j(3) + sw*pref * ri3*(qyy_j*6.0_dp*cy_j*zhat) |
863 |
< |
|
864 |
< |
duduz_j(1) = duduz_j(1) + sw*pref * ri3*(qzz_j*6.0_dp*cz_j*xhat) |
865 |
< |
duduz_j(2) = duduz_j(2) + sw*pref * ri3*(qzz_j*6.0_dp*cz_j*yhat) |
866 |
< |
duduz_j(3) = duduz_j(3) + sw*pref * ri3*(qzz_j*6.0_dp*cz_j*zhat) |
757 |
> |
pref = pre14 * q_i / 3.0_dp |
758 |
> |
vterm = pref * ri3 * (qxx_j * (3.0_dp*cx2 - 1.0_dp) + & |
759 |
> |
qyy_j * (3.0_dp*cy2 - 1.0_dp) + & |
760 |
> |
qzz_j * (3.0_dp*cz2 - 1.0_dp)) |
761 |
> |
vpair = vpair + vterm |
762 |
> |
epot = epot + sw*vterm |
763 |
|
|
764 |
< |
endif |
764 |
> |
dudx = dudx - 5.0_dp*sw*vterm*riji*xhat + sw*pref * ri4 * ( & |
765 |
> |
qxx_j*(6.0_dp*cx_j*ux_j(1) - 2.0_dp*xhat) + & |
766 |
> |
qyy_j*(6.0_dp*cy_j*uy_j(1) - 2.0_dp*xhat) + & |
767 |
> |
qzz_j*(6.0_dp*cz_j*uz_j(1) - 2.0_dp*xhat) ) |
768 |
> |
dudy = dudy - 5.0_dp*sw*vterm*riji*yhat + sw*pref * ri4 * ( & |
769 |
> |
qxx_j*(6.0_dp*cx_j*ux_j(2) - 2.0_dp*yhat) + & |
770 |
> |
qyy_j*(6.0_dp*cy_j*uy_j(2) - 2.0_dp*yhat) + & |
771 |
> |
qzz_j*(6.0_dp*cz_j*uz_j(2) - 2.0_dp*yhat) ) |
772 |
> |
dudz = dudz - 5.0_dp*sw*vterm*riji*zhat + sw*pref * ri4 * ( & |
773 |
> |
qxx_j*(6.0_dp*cx_j*ux_j(3) - 2.0_dp*zhat) + & |
774 |
> |
qyy_j*(6.0_dp*cy_j*uy_j(3) - 2.0_dp*zhat) + & |
775 |
> |
qzz_j*(6.0_dp*cz_j*uz_j(3) - 2.0_dp*zhat) ) |
776 |
> |
|
777 |
> |
dudux_j(1) = dudux_j(1) + sw*pref * ri3*(qxx_j*6.0_dp*cx_j*xhat) |
778 |
> |
dudux_j(2) = dudux_j(2) + sw*pref * ri3*(qxx_j*6.0_dp*cx_j*yhat) |
779 |
> |
dudux_j(3) = dudux_j(3) + sw*pref * ri3*(qxx_j*6.0_dp*cx_j*zhat) |
780 |
> |
|
781 |
> |
duduy_j(1) = duduy_j(1) + sw*pref * ri3*(qyy_j*6.0_dp*cy_j*xhat) |
782 |
> |
duduy_j(2) = duduy_j(2) + sw*pref * ri3*(qyy_j*6.0_dp*cy_j*yhat) |
783 |
> |
duduy_j(3) = duduy_j(3) + sw*pref * ri3*(qyy_j*6.0_dp*cy_j*zhat) |
784 |
> |
|
785 |
> |
duduz_j(1) = duduz_j(1) + sw*pref * ri3*(qzz_j*6.0_dp*cz_j*xhat) |
786 |
> |
duduz_j(2) = duduz_j(2) + sw*pref * ri3*(qzz_j*6.0_dp*cz_j*yhat) |
787 |
> |
duduz_j(3) = duduz_j(3) + sw*pref * ri3*(qzz_j*6.0_dp*cz_j*zhat) |
788 |
> |
|
789 |
|
endif |
790 |
|
endif |
791 |
< |
|
791 |
> |
|
792 |
|
if (i_is_Dipole) then |
793 |
|
|
794 |
|
if (j_is_Charge) then |
795 |
|
|
796 |
|
pref = pre12 * q_j * mu_i |
797 |
|
|
798 |
< |
if (summationMethod .eq. UNDAMPED_WOLF) then |
798 |
> |
if (summationMethod .eq. SHIFTED_POTENTIAL) then |
799 |
|
ri2 = riji * riji |
800 |
|
ri3 = ri2 * riji |
801 |
+ |
|
802 |
+ |
pot_term = ri2 - rcuti2 |
803 |
+ |
vterm = pref * ct_i * pot_term |
804 |
+ |
vpair = vpair + vterm |
805 |
+ |
epot = epot + sw*vterm |
806 |
+ |
|
807 |
+ |
dudx = dudx + sw*pref * ( ri3*(uz_i(1)-3.0d0*ct_i*xhat) ) |
808 |
+ |
dudy = dudy + sw*pref * ( ri3*(uz_i(2)-3.0d0*ct_i*yhat) ) |
809 |
+ |
dudz = dudz + sw*pref * ( ri3*(uz_i(3)-3.0d0*ct_i*zhat) ) |
810 |
+ |
|
811 |
+ |
duduz_i(1) = duduz_i(1) + sw*pref * xhat * pot_term |
812 |
+ |
duduz_i(2) = duduz_i(2) + sw*pref * yhat * pot_term |
813 |
+ |
duduz_i(3) = duduz_i(3) + sw*pref * zhat * pot_term |
814 |
|
|
815 |
< |
pref = pre12 * q_j * mu_i |
816 |
< |
vterm = pref * ct_i * (ri2 - rcuti2) |
815 |
> |
elseif (summationMethod .eq. SHIFTED_FORCE) then |
816 |
> |
ri2 = riji * riji |
817 |
> |
ri3 = ri2 * riji |
818 |
> |
|
819 |
> |
pot_term = ri2 - rcuti2 + 2.0d0*rcuti3*( rij - defaultCutoff ) |
820 |
> |
vterm = pref * ct_i * pot_term |
821 |
|
vpair = vpair + vterm |
822 |
|
epot = epot + sw*vterm |
823 |
|
|
824 |
< |
dudx = dudx + sw*pref * ( ri3*( uz_i(1) - 3.0d0*ct_i*xhat) & |
825 |
< |
- rcuti3*( uz_i(1) - 3.0d0*ct_i*d(1)*rcuti ) ) |
826 |
< |
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 ) ) |
824 |
> |
dudx = dudx + sw*pref * ( (ri3-rcuti3)*(uz_i(1)-3.0d0*ct_i*xhat) ) |
825 |
> |
dudy = dudy + sw*pref * ( (ri3-rcuti3)*(uz_i(2)-3.0d0*ct_i*yhat) ) |
826 |
> |
dudz = dudz + sw*pref * ( (ri3-rcuti3)*(uz_i(3)-3.0d0*ct_i*zhat) ) |
827 |
|
|
828 |
< |
duduz_i(1) = duduz_i(1) + sw*pref*( ri2*xhat - d(1)*rcuti3 ) |
829 |
< |
duduz_i(2) = duduz_i(2) + sw*pref*( ri2*yhat - d(2)*rcuti3 ) |
830 |
< |
duduz_i(3) = duduz_i(3) + sw*pref*( ri2*zhat - d(3)*rcuti3 ) |
828 |
> |
duduz_i(1) = duduz_i(1) + sw*pref * xhat * pot_term |
829 |
> |
duduz_i(2) = duduz_i(2) + sw*pref * yhat * pot_term |
830 |
> |
duduz_i(3) = duduz_i(3) + sw*pref * zhat * pot_term |
831 |
|
|
832 |
|
elseif (summationMethod .eq. REACTION_FIELD) then |
833 |
|
ri2 = riji * riji |
834 |
|
ri3 = ri2 * riji |
835 |
|
|
902 |
– |
pref = pre12 * q_j * mu_i |
836 |
|
vterm = pref * ct_i * ( ri2 - preRF2*rij ) |
837 |
|
vpair = vpair + vterm |
838 |
|
epot = epot + sw*vterm |
862 |
|
ri3 = ri2 * ri |
863 |
|
sc2 = scale * scale |
864 |
|
|
932 |
– |
pref = pre12 * q_j * mu_i |
865 |
|
vterm = pref * ct_i * ri2 * scale |
866 |
|
vpair = vpair + vterm |
867 |
|
epot = epot + sw*vterm |
877 |
|
endif |
878 |
|
|
879 |
|
if (j_is_Dipole) then |
880 |
< |
|
949 |
< |
if (summationMethod .eq. UNDAMPED_WOLF) then |
950 |
< |
!!$ ct_ij = uz_i(1)*uz_j(1) + uz_i(2)*uz_j(2) + uz_i(3)*uz_j(3) |
951 |
< |
!!$ |
952 |
< |
!!$ ri2 = riji * riji |
953 |
< |
!!$ ri3 = ri2 * riji |
954 |
< |
!!$ ri4 = ri2 * ri2 |
955 |
< |
!!$ |
956 |
< |
!!$ pref = pre22 * mu_i * mu_j |
957 |
< |
!!$ vterm = pref * (ri3 - rcuti3) * (ct_ij - 3.0d0 * ct_i * ct_j) |
958 |
< |
!!$ vpair = vpair + vterm |
959 |
< |
!!$ epot = epot + sw*vterm |
960 |
< |
!!$ |
961 |
< |
!!$ a1 = 5.0d0 * ct_i * ct_j - ct_ij |
962 |
< |
!!$ |
963 |
< |
!!$ dudx = dudx + sw*pref*3.0d0*( & |
964 |
< |
!!$ ri4*(a1*xhat-ct_i*uz_j(1)-ct_j*uz_i(1)) & |
965 |
< |
!!$ - rcuti4*(a1*xhat-ct_i*uz_j(1)-ct_j*uz_i(1)) ) |
966 |
< |
!!$ dudy = dudy + sw*pref*3.0d0*( & |
967 |
< |
!!$ ri4*(a1*yhat-ct_i*uz_j(2)-ct_j*uz_i(2)) & |
968 |
< |
!!$ - rcuti4*(a1*yhat-ct_i*uz_j(2)-ct_j*uz_i(2)) ) |
969 |
< |
!!$ dudz = dudz + sw*pref*3.0d0*( & |
970 |
< |
!!$ ri4*(a1*zhat-ct_i*uz_j(3)-ct_j*uz_i(3)) & |
971 |
< |
!!$ - rcuti4*(a1*zhat-ct_i*uz_j(3)-ct_j*uz_i(3)) ) |
972 |
< |
!!$ |
973 |
< |
!!$ duduz_i(1) = duduz_i(1) + sw*pref*(ri3*(uz_j(1)-3.0d0*ct_j*xhat) & |
974 |
< |
!!$ - rcuti3*(uz_j(1) - 3.0d0*ct_j*xhat)) |
975 |
< |
!!$ duduz_i(2) = duduz_i(2) + sw*pref*(ri3*(uz_j(2)-3.0d0*ct_j*yhat) & |
976 |
< |
!!$ - rcuti3*(uz_j(2) - 3.0d0*ct_j*yhat)) |
977 |
< |
!!$ duduz_i(3) = duduz_i(3) + sw*pref*(ri3*(uz_j(3)-3.0d0*ct_j*zhat) & |
978 |
< |
!!$ - rcuti3*(uz_j(3) - 3.0d0*ct_j*zhat)) |
979 |
< |
!!$ duduz_j(1) = duduz_j(1) + sw*pref*(ri3*(uz_i(1)-3.0d0*ct_i*xhat) & |
980 |
< |
!!$ - rcuti3*(uz_i(1) - 3.0d0*ct_i*xhat)) |
981 |
< |
!!$ duduz_j(2) = duduz_j(2) + sw*pref*(ri3*(uz_i(2)-3.0d0*ct_i*yhat) & |
982 |
< |
!!$ - rcuti3*(uz_i(2) - 3.0d0*ct_i*yhat)) |
983 |
< |
!!$ duduz_j(3) = duduz_j(3) + sw*pref*(ri3*(uz_i(3)-3.0d0*ct_i*zhat) & |
984 |
< |
!!$ - rcuti3*(uz_i(3) - 3.0d0*ct_i*zhat)) |
880 |
> |
ct_ij = uz_i(1)*uz_j(1) + uz_i(2)*uz_j(2) + uz_i(3)*uz_j(3) |
881 |
|
|
882 |
< |
elseif (summationMethod .eq. DAMPED_WOLF) then |
883 |
< |
ct_ij = uz_i(1)*uz_j(1) + uz_i(2)*uz_j(2) + uz_i(3)*uz_j(3) |
884 |
< |
|
885 |
< |
ri2 = riji * riji |
886 |
< |
ri3 = ri2 * riji |
991 |
< |
ri4 = ri2 * ri2 |
992 |
< |
sc2 = scale * scale |
993 |
< |
|
994 |
< |
pref = pre22 * mu_i * mu_j |
995 |
< |
vterm = pref * ri3 * (ct_ij - 3.0d0 * ct_i * ct_j) |
996 |
< |
vpair = vpair + vterm |
997 |
< |
epot = epot + sw*vterm |
998 |
< |
|
999 |
< |
a1 = 5.0d0 * ct_i * ct_j * sc2 - ct_ij |
1000 |
< |
|
1001 |
< |
dudx = dudx + sw*pref*3.0d0*ri4*(a1*xhat-ct_i*uz_j(1)-ct_j*uz_i(1)) |
1002 |
< |
dudy = dudy + sw*pref*3.0d0*ri4*(a1*yhat-ct_i*uz_j(2)-ct_j*uz_i(2)) |
1003 |
< |
dudz = dudz + sw*pref*3.0d0*ri4*(a1*zhat-ct_i*uz_j(3)-ct_j*uz_i(3)) |
1004 |
< |
|
1005 |
< |
duduz_i(1) = duduz_i(1) + sw*pref*ri3 *(uz_j(1) - 3.0d0*ct_j*xhat) |
1006 |
< |
duduz_i(2) = duduz_i(2) + sw*pref*ri3 *(uz_j(2) - 3.0d0*ct_j*yhat) |
1007 |
< |
duduz_i(3) = duduz_i(3) + sw*pref*ri3 *(uz_j(3) - 3.0d0*ct_j*zhat) |
1008 |
< |
|
1009 |
< |
duduz_j(1) = duduz_j(1) + sw*pref*ri3 *(uz_i(1) - 3.0d0*ct_i*xhat) |
1010 |
< |
duduz_j(2) = duduz_j(2) + sw*pref*ri3 *(uz_i(2) - 3.0d0*ct_i*yhat) |
1011 |
< |
duduz_j(3) = duduz_j(3) + sw*pref*ri3 *(uz_i(3) - 3.0d0*ct_i*zhat) |
1012 |
< |
|
1013 |
< |
elseif (summationMethod .eq. REACTION_FIELD) then |
1014 |
< |
ct_ij = uz_i(1)*uz_j(1) + uz_i(2)*uz_j(2) + uz_i(3)*uz_j(3) |
882 |
> |
ri2 = riji * riji |
883 |
> |
ri3 = ri2 * riji |
884 |
> |
ri4 = ri2 * ri2 |
885 |
> |
|
886 |
> |
pref = pre22 * mu_i * mu_j |
887 |
|
|
888 |
< |
ri2 = riji * riji |
1017 |
< |
ri3 = ri2 * riji |
1018 |
< |
ri4 = ri2 * ri2 |
1019 |
< |
|
1020 |
< |
pref = pre22 * mu_i * mu_j |
1021 |
< |
|
888 |
> |
if (summationMethod .eq. REACTION_FIELD) then |
889 |
|
vterm = pref*( ri3*(ct_ij - 3.0d0 * ct_i * ct_j) - & |
890 |
|
preRF2*ct_ij ) |
891 |
|
vpair = vpair + vterm |
933 |
|
endif |
934 |
|
endif |
935 |
|
|
1069 |
– |
ct_ij = uz_i(1)*uz_j(1) + uz_i(2)*uz_j(2) + uz_i(3)*uz_j(3) |
1070 |
– |
|
1071 |
– |
ri2 = ri * ri |
1072 |
– |
ri3 = ri2 * ri |
1073 |
– |
ri4 = ri2 * ri2 |
936 |
|
sc2 = scale * scale |
937 |
< |
|
1076 |
< |
pref = pre22 * mu_i * mu_j |
937 |
> |
|
938 |
|
vterm = pref * ri3 * (ct_ij - 3.0d0 * ct_i * ct_j * sc2) |
939 |
|
vpair = vpair + vterm |
940 |
|
epot = epot + sw*vterm |
967 |
|
|
968 |
|
if (i_is_Quadrupole) then |
969 |
|
if (j_is_Charge) then |
1109 |
– |
|
970 |
|
ri2 = riji * riji |
971 |
|
ri3 = ri2 * riji |
972 |
|
ri4 = ri2 * ri2 |
974 |
|
cy2 = cy_i * cy_i |
975 |
|
cz2 = cz_i * cz_i |
976 |
|
|
977 |
< |
if (summationMethod .eq. UNDAMPED_WOLF) then |
978 |
< |
pref = pre14 * q_j / 3.0_dp |
979 |
< |
vterm1 = pref * ri3*( qxx_i * (3.0_dp*cx2 - 1.0_dp) + & |
980 |
< |
qyy_i * (3.0_dp*cy2 - 1.0_dp) + & |
981 |
< |
qzz_i * (3.0_dp*cz2 - 1.0_dp) ) |
982 |
< |
vterm2 = pref * rcuti3*( qxx_i * (3.0_dp*cx2 - 1.0_dp) + & |
983 |
< |
qyy_i * (3.0_dp*cy2 - 1.0_dp) + & |
984 |
< |
qzz_i * (3.0_dp*cz2 - 1.0_dp) ) |
985 |
< |
vpair = vpair + ( vterm1 - vterm2 ) |
986 |
< |
epot = epot + sw*( vterm1 - vterm2 ) |
987 |
< |
|
988 |
< |
dudx = dudx - sw*(5.0_dp*(vterm1*riji*xhat-vterm2*rcuti2*d(1))) +& |
989 |
< |
sw*pref * ( (ri4 - rcuti4)*(qxx_i*(6.0_dp*cx_i*ux_i(1)) - & |
990 |
< |
qxx_i*2.0_dp*(xhat - rcuti*d(1))) + & |
991 |
< |
(ri4 - rcuti4)*(qyy_i*(6.0_dp*cy_i*uy_i(1)) - & |
992 |
< |
qyy_i*2.0_dp*(xhat - rcuti*d(1))) + & |
993 |
< |
(ri4 - rcuti4)*(qzz_i*(6.0_dp*cz_i*uz_i(1)) - & |
994 |
< |
qzz_i*2.0_dp*(xhat - rcuti*d(1))) ) |
995 |
< |
dudy = dudy - sw*(5.0_dp*(vterm1*riji*yhat-vterm2*rcuti2*d(2))) +& |
996 |
< |
sw*pref * ( (ri4 - rcuti4)*(qxx_i*(6.0_dp*cx_i*ux_i(2)) - & |
997 |
< |
qxx_i*2.0_dp*(yhat - rcuti*d(2))) + & |
998 |
< |
(ri4 - rcuti4)*(qyy_i*(6.0_dp*cy_i*uy_i(2)) - & |
999 |
< |
qyy_i*2.0_dp*(yhat - rcuti*d(2))) + & |
1000 |
< |
(ri4 - rcuti4)*(qzz_i*(6.0_dp*cz_i*uz_i(2)) - & |
1001 |
< |
qzz_i*2.0_dp*(yhat - rcuti*d(2))) ) |
1002 |
< |
dudz = dudz - sw*(5.0_dp*(vterm1*riji*zhat-vterm2*rcuti2*d(3))) +& |
1003 |
< |
sw*pref * ( (ri4 - rcuti4)*(qxx_i*(6.0_dp*cx_i*ux_i(3)) - & |
1004 |
< |
qxx_i*2.0_dp*(zhat - rcuti*d(3))) + & |
1005 |
< |
(ri4 - rcuti4)*(qyy_i*(6.0_dp*cy_i*uy_i(3)) - & |
1006 |
< |
qyy_i*2.0_dp*(zhat - rcuti*d(3))) + & |
1007 |
< |
(ri4 - rcuti4)*(qzz_i*(6.0_dp*cz_i*uz_i(3)) - & |
1148 |
< |
qzz_i*2.0_dp*(zhat - rcuti*d(3))) ) |
1149 |
< |
|
1150 |
< |
dudux_i(1) = dudux_i(1) + sw*pref*(ri3*(qxx_i*6.0_dp*cx_i*xhat) -& |
1151 |
< |
rcuti4*(qxx_i*6.0_dp*cx_i*d(1))) |
1152 |
< |
dudux_i(2) = dudux_i(2) + sw*pref*(ri3*(qxx_i*6.0_dp*cx_i*yhat) -& |
1153 |
< |
rcuti4*(qxx_i*6.0_dp*cx_i*d(2))) |
1154 |
< |
dudux_i(3) = dudux_i(3) + sw*pref*(ri3*(qxx_i*6.0_dp*cx_i*zhat) -& |
1155 |
< |
rcuti4*(qxx_i*6.0_dp*cx_i*d(3))) |
1156 |
< |
|
1157 |
< |
duduy_i(1) = duduy_i(1) + sw*pref*(ri3*(qyy_i*6.0_dp*cy_i*xhat) -& |
1158 |
< |
rcuti4*(qyy_i*6.0_dp*cx_i*d(1))) |
1159 |
< |
duduy_i(2) = duduy_i(2) + sw*pref*(ri3*(qyy_i*6.0_dp*cy_i*yhat) -& |
1160 |
< |
rcuti4*(qyy_i*6.0_dp*cx_i*d(2))) |
1161 |
< |
duduy_i(3) = duduy_i(3) + sw*pref*(ri3*(qyy_i*6.0_dp*cy_i*zhat) -& |
1162 |
< |
rcuti4*(qyy_i*6.0_dp*cx_i*d(3))) |
1163 |
< |
|
1164 |
< |
duduz_i(1) = duduz_i(1) + sw*pref*(ri3*(qzz_i*6.0_dp*cz_i*xhat) -& |
1165 |
< |
rcuti4*(qzz_i*6.0_dp*cx_i*d(1))) |
1166 |
< |
duduz_i(2) = duduz_i(2) + sw*pref*(ri3*(qzz_i*6.0_dp*cz_i*yhat) -& |
1167 |
< |
rcuti4*(qzz_i*6.0_dp*cx_i*d(2))) |
1168 |
< |
duduz_i(3) = duduz_i(3) + sw*pref*(ri3*(qzz_i*6.0_dp*cz_i*zhat) -& |
1169 |
< |
rcuti4*(qzz_i*6.0_dp*cx_i*d(3))) |
977 |
> |
pref = pre14 * q_j / 3.0_dp |
978 |
> |
vterm = pref * ri3 * (qxx_i * (3.0_dp*cx2 - 1.0_dp) + & |
979 |
> |
qyy_i * (3.0_dp*cy2 - 1.0_dp) + & |
980 |
> |
qzz_i * (3.0_dp*cz2 - 1.0_dp)) |
981 |
> |
vpair = vpair + vterm |
982 |
> |
epot = epot + sw*vterm |
983 |
> |
|
984 |
> |
dudx = dudx - 5.0_dp*sw*vterm*riji*xhat + sw*pref*ri4 * ( & |
985 |
> |
qxx_i*(6.0_dp*cx_i*ux_i(1) - 2.0_dp*xhat) + & |
986 |
> |
qyy_i*(6.0_dp*cy_i*uy_i(1) - 2.0_dp*xhat) + & |
987 |
> |
qzz_i*(6.0_dp*cz_i*uz_i(1) - 2.0_dp*xhat) ) |
988 |
> |
dudy = dudy - 5.0_dp*sw*vterm*riji*yhat + sw*pref*ri4 * ( & |
989 |
> |
qxx_i*(6.0_dp*cx_i*ux_i(2) - 2.0_dp*yhat) + & |
990 |
> |
qyy_i*(6.0_dp*cy_i*uy_i(2) - 2.0_dp*yhat) + & |
991 |
> |
qzz_i*(6.0_dp*cz_i*uz_i(2) - 2.0_dp*yhat) ) |
992 |
> |
dudz = dudz - 5.0_dp*sw*vterm*riji*zhat + sw*pref*ri4 * ( & |
993 |
> |
qxx_i*(6.0_dp*cx_i*ux_i(3) - 2.0_dp*zhat) + & |
994 |
> |
qyy_i*(6.0_dp*cy_i*uy_i(3) - 2.0_dp*zhat) + & |
995 |
> |
qzz_i*(6.0_dp*cz_i*uz_i(3) - 2.0_dp*zhat) ) |
996 |
> |
|
997 |
> |
dudux_i(1) = dudux_i(1) + sw*pref*ri3*(qxx_i*6.0_dp*cx_i*xhat) |
998 |
> |
dudux_i(2) = dudux_i(2) + sw*pref*ri3*(qxx_i*6.0_dp*cx_i*yhat) |
999 |
> |
dudux_i(3) = dudux_i(3) + sw*pref*ri3*(qxx_i*6.0_dp*cx_i*zhat) |
1000 |
> |
|
1001 |
> |
duduy_i(1) = duduy_i(1) + sw*pref*ri3*(qyy_i*6.0_dp*cy_i*xhat) |
1002 |
> |
duduy_i(2) = duduy_i(2) + sw*pref*ri3*(qyy_i*6.0_dp*cy_i*yhat) |
1003 |
> |
duduy_i(3) = duduy_i(3) + sw*pref*ri3*(qyy_i*6.0_dp*cy_i*zhat) |
1004 |
> |
|
1005 |
> |
duduz_i(1) = duduz_i(1) + sw*pref*ri3*(qzz_i*6.0_dp*cz_i*xhat) |
1006 |
> |
duduz_i(2) = duduz_i(2) + sw*pref*ri3*(qzz_i*6.0_dp*cz_i*yhat) |
1007 |
> |
duduz_i(3) = duduz_i(3) + sw*pref*ri3*(qzz_i*6.0_dp*cz_i*zhat) |
1008 |
|
|
1171 |
– |
else |
1172 |
– |
pref = pre14 * q_j / 3.0_dp |
1173 |
– |
vterm = pref * ri3 * (qxx_i * (3.0_dp*cx2 - 1.0_dp) + & |
1174 |
– |
qyy_i * (3.0_dp*cy2 - 1.0_dp) + & |
1175 |
– |
qzz_i * (3.0_dp*cz2 - 1.0_dp)) |
1176 |
– |
vpair = vpair + vterm |
1177 |
– |
epot = epot + sw*vterm |
1178 |
– |
|
1179 |
– |
dudx = dudx - 5.0_dp*sw*vterm*riji*xhat + sw*pref*ri4 * ( & |
1180 |
– |
qxx_i*(6.0_dp*cx_i*ux_i(1) - 2.0_dp*xhat) + & |
1181 |
– |
qyy_i*(6.0_dp*cy_i*uy_i(1) - 2.0_dp*xhat) + & |
1182 |
– |
qzz_i*(6.0_dp*cz_i*uz_i(1) - 2.0_dp*xhat) ) |
1183 |
– |
dudy = dudy - 5.0_dp*sw*vterm*riji*yhat + sw*pref*ri4 * ( & |
1184 |
– |
qxx_i*(6.0_dp*cx_i*ux_i(2) - 2.0_dp*yhat) + & |
1185 |
– |
qyy_i*(6.0_dp*cy_i*uy_i(2) - 2.0_dp*yhat) + & |
1186 |
– |
qzz_i*(6.0_dp*cz_i*uz_i(2) - 2.0_dp*yhat) ) |
1187 |
– |
dudz = dudz - 5.0_dp*sw*vterm*riji*zhat + sw*pref*ri4 * ( & |
1188 |
– |
qxx_i*(6.0_dp*cx_i*ux_i(3) - 2.0_dp*zhat) + & |
1189 |
– |
qyy_i*(6.0_dp*cy_i*uy_i(3) - 2.0_dp*zhat) + & |
1190 |
– |
qzz_i*(6.0_dp*cz_i*uz_i(3) - 2.0_dp*zhat) ) |
1191 |
– |
|
1192 |
– |
dudux_i(1) = dudux_i(1) + sw*pref*ri3*(qxx_i*6.0_dp*cx_i*xhat) |
1193 |
– |
dudux_i(2) = dudux_i(2) + sw*pref*ri3*(qxx_i*6.0_dp*cx_i*yhat) |
1194 |
– |
dudux_i(3) = dudux_i(3) + sw*pref*ri3*(qxx_i*6.0_dp*cx_i*zhat) |
1195 |
– |
|
1196 |
– |
duduy_i(1) = duduy_i(1) + sw*pref*ri3*(qyy_i*6.0_dp*cy_i*xhat) |
1197 |
– |
duduy_i(2) = duduy_i(2) + sw*pref*ri3*(qyy_i*6.0_dp*cy_i*yhat) |
1198 |
– |
duduy_i(3) = duduy_i(3) + sw*pref*ri3*(qyy_i*6.0_dp*cy_i*zhat) |
1199 |
– |
|
1200 |
– |
duduz_i(1) = duduz_i(1) + sw*pref*ri3*(qzz_i*6.0_dp*cz_i*xhat) |
1201 |
– |
duduz_i(2) = duduz_i(2) + sw*pref*ri3*(qzz_i*6.0_dp*cz_i*yhat) |
1202 |
– |
duduz_i(3) = duduz_i(3) + sw*pref*ri3*(qzz_i*6.0_dp*cz_i*zhat) |
1203 |
– |
endif |
1009 |
|
endif |
1010 |
|
endif |
1011 |
|
|
1166 |
|
|
1167 |
|
endif |
1168 |
|
|
1169 |
< |
elseif (summationMethod .eq. UNDAMPED_WOLF) then |
1365 |
< |
if (ElectrostaticMap(atid1)%is_Charge) then |
1366 |
< |
c1 = getCharge(atid1) |
1367 |
< |
|
1368 |
< |
mypot = mypot - (rcuti * 0.5_dp * c1 * c1) |
1369 |
< |
endif |
1370 |
< |
|
1371 |
< |
elseif (summationMethod .eq. DAMPED_WOLF) then |
1169 |
> |
elseif (summationMethod .eq. SHIFTED_FORCE) then |
1170 |
|
if (ElectrostaticMap(atid1)%is_Charge) then |
1171 |
|
c1 = getCharge(atid1) |
1172 |
|
|
1173 |
< |
mypot = mypot - (constERFC * rcuti * 0.5_dp + & |
1174 |
< |
dampingAlpha*invRootPi) * c1 * c1 |
1173 |
> |
if (screeningMethod .eq. DAMPED) then |
1174 |
> |
mypot = mypot - (f0c * rcuti * 0.5_dp + & |
1175 |
> |
dampingAlpha*invRootPi) * c1 * c1 |
1176 |
> |
|
1177 |
> |
else |
1178 |
> |
mypot = mypot - (rcuti * 0.5_dp * c1 * c1) |
1179 |
> |
|
1180 |
> |
endif |
1181 |
|
endif |
1182 |
|
endif |
1183 |
|
|