54 |
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55 |
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PRIVATE |
56 |
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|
57 |
+ |
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58 |
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#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 |
78 |
|
integer, save :: summationMethod = NONE |
79 |
|
logical, save :: summationMethodChecked = .false. |
80 |
|
real(kind=DP), save :: defaultCutoff = 0.0_DP |
81 |
+ |
real(kind=DP), save :: defaultCutoff2 = 0.0_DP |
82 |
|
logical, save :: haveDefaultCutoff = .false. |
83 |
|
real(kind=DP), save :: dampingAlpha = 0.0_DP |
84 |
|
logical, save :: haveDampingAlpha = .false. |
85 |
< |
real(kind=DP), save :: dielectric = 0.0_DP |
85 |
> |
real(kind=DP), save :: dielectric = 1.0_DP |
86 |
|
logical, save :: haveDielectric = .false. |
87 |
|
real(kind=DP), save :: constERFC = 0.0_DP |
88 |
|
real(kind=DP), save :: constEXP = 0.0_DP |
89 |
|
logical, save :: haveDWAconstants = .false. |
90 |
< |
real(kind=dp), save :: rcuti = 0.0_dp |
91 |
< |
real(kind=dp), save :: rcuti2 = 0.0_dp |
92 |
< |
real(kind=dp), save :: rcuti3 = 0.0_dp |
93 |
< |
real(kind=dp), save :: rcuti4 = 0.0_dp |
94 |
< |
|
95 |
< |
|
90 |
> |
real(kind=dp), save :: rcuti = 0.0_DP |
91 |
> |
real(kind=dp), save :: rcuti2 = 0.0_DP |
92 |
> |
real(kind=dp), save :: rcuti3 = 0.0_DP |
93 |
> |
real(kind=dp), save :: rcuti4 = 0.0_DP |
94 |
> |
real(kind=dp), save :: alphaPi = 0.0_DP |
95 |
> |
real(kind=dp), save :: invRootPi = 0.0_DP |
96 |
> |
real(kind=dp), save :: rrf = 1.0_DP |
97 |
> |
real(kind=dp), save :: rt = 1.0_DP |
98 |
> |
real(kind=dp), save :: rrfsq = 1.0_DP |
99 |
> |
real(kind=dp), save :: preRF = 0.0_DP |
100 |
> |
logical, save :: preRFCalculated = .false. |
101 |
> |
|
102 |
> |
#ifdef __IFC |
103 |
> |
! error function for ifc version > 7. |
104 |
> |
double precision, external :: derfc |
105 |
> |
#endif |
106 |
> |
|
107 |
|
public :: setElectrostaticSummationMethod |
108 |
|
public :: setElectrostaticCutoffRadius |
109 |
|
public :: setDampedWolfAlpha |
110 |
|
public :: setReactionFieldDielectric |
111 |
+ |
public :: setReactionFieldPrefactor |
112 |
|
public :: newElectrostaticType |
113 |
|
public :: setCharge |
114 |
|
public :: setDipoleMoment |
119 |
|
public :: getDipoleMoment |
120 |
|
public :: pre22 |
121 |
|
public :: destroyElectrostaticTypes |
122 |
+ |
public :: accumulate_rf |
123 |
+ |
public :: accumulate_self_rf |
124 |
+ |
public :: reaction_field_final |
125 |
+ |
public :: rf_correct_forces |
126 |
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|
127 |
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type :: Electrostatic |
128 |
|
integer :: c_ident |
149 |
|
endif |
150 |
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|
151 |
|
summationMethod = the_ESM |
152 |
+ |
|
153 |
|
end subroutine setElectrostaticSummationMethod |
154 |
|
|
155 |
< |
subroutine setElectrostaticCutoffRadius(thisRcut) |
155 |
> |
subroutine setElectrostaticCutoffRadius(thisRcut, thisRsw) |
156 |
|
real(kind=dp), intent(in) :: thisRcut |
157 |
+ |
real(kind=dp), intent(in) :: thisRsw |
158 |
|
defaultCutoff = thisRcut |
159 |
+ |
rrf = defaultCutoff |
160 |
+ |
rt = thisRsw |
161 |
|
haveDefaultCutoff = .true. |
162 |
|
end subroutine setElectrostaticCutoffRadius |
163 |
|
|
172 |
|
dielectric = thisDielectric |
173 |
|
haveDielectric = .true. |
174 |
|
end subroutine setReactionFieldDielectric |
175 |
+ |
|
176 |
+ |
subroutine setReactionFieldPrefactor |
177 |
+ |
if (haveDefaultCutoff .and. haveDielectric) then |
178 |
+ |
defaultCutoff2 = defaultCutoff*defaultCutoff |
179 |
+ |
preRF = pre22 * 2.0d0*(dielectric-1.0d0) / & |
180 |
+ |
((2.0d0*dielectric+1.0d0)*defaultCutoff2*defaultCutoff) |
181 |
+ |
preRFCalculated = .true. |
182 |
+ |
else if (.not.haveDefaultCutoff) then |
183 |
+ |
call handleError("setReactionFieldPrefactor", "Default cutoff not set") |
184 |
+ |
else |
185 |
+ |
call handleError("setReactionFieldPrefactor", "Dielectric not set") |
186 |
+ |
endif |
187 |
+ |
end subroutine setReactionFieldPrefactor |
188 |
|
|
189 |
|
subroutine newElectrostaticType(c_ident, is_Charge, is_Dipole, & |
190 |
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is_SplitDipole, is_Quadrupole, is_Tap, status) |
419 |
|
endif |
420 |
|
|
421 |
|
constEXP = exp(-dampingAlpha*dampingAlpha*defaultCutoff*defaultCutoff) |
422 |
< |
constERFC = erfc(dampingAlpha*defaultCutoff) |
423 |
< |
|
422 |
> |
constERFC = derfc(dampingAlpha*defaultCutoff) |
423 |
> |
invRootPi = 0.56418958354775628695d0 |
424 |
> |
alphaPi = 2*dampingAlpha*invRootPi |
425 |
> |
|
426 |
|
haveDWAconstants = .true. |
427 |
|
endif |
428 |
|
endif |
451 |
|
real(kind=dp), intent(inout) :: vpair |
452 |
|
real(kind=dp), intent(inout), dimension(3) :: fpair |
453 |
|
|
454 |
< |
real( kind = dp ) :: pot, swi |
454 |
> |
real( kind = dp ) :: pot |
455 |
|
real( kind = dp ), dimension(9,nLocal) :: eFrame |
456 |
|
real( kind = dp ), dimension(3,nLocal) :: f |
457 |
|
real( kind = dp ), dimension(3,nLocal) :: t |
476 |
|
real (kind=dp) :: pref, vterm, epot, dudr, vterm1, vterm2 |
477 |
|
real (kind=dp) :: xhat, yhat, zhat |
478 |
|
real (kind=dp) :: dudx, dudy, dudz |
479 |
< |
real (kind=dp) :: scale, sc2, bigR, switcher, dswitcher |
479 |
> |
real (kind=dp) :: scale, sc2, bigR |
480 |
> |
real (kind=dp) :: varERFC, varEXP |
481 |
> |
real (kind=dp) :: limScale |
482 |
|
|
483 |
|
if (.not.allocated(ElectrostaticMap)) then |
484 |
|
call handleError("electrostatic", "no ElectrostaticMap was present before first call of do_electrostatic_pair!") |
487 |
|
|
488 |
|
if (.not.summationMethodChecked) then |
489 |
|
call checkSummationMethod() |
490 |
+ |
|
491 |
|
endif |
492 |
|
|
493 |
|
|
502 |
|
!! some variables we'll need independent of electrostatic type: |
503 |
|
|
504 |
|
riji = 1.0d0 / rij |
505 |
< |
|
505 |
> |
|
506 |
|
xhat = d(1) * riji |
507 |
|
yhat = d(2) * riji |
508 |
|
zhat = d(3) * riji |
509 |
|
|
468 |
– |
swi = 1.0d0 / sw |
469 |
– |
|
510 |
|
!! logicals |
511 |
|
i_is_Charge = ElectrostaticMap(me1)%is_Charge |
512 |
|
i_is_Dipole = ElectrostaticMap(me1)%is_Dipole |
625 |
|
cz_j = uz_j(1)*xhat + uz_j(2)*yhat + uz_j(3)*zhat |
626 |
|
endif |
627 |
|
|
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 |
– |
|
628 |
|
epot = 0.0_dp |
629 |
|
dudx = 0.0_dp |
630 |
|
dudy = 0.0_dp |
642 |
|
|
643 |
|
if (j_is_Charge) then |
644 |
|
|
645 |
< |
if (summationMethod .eq. 1) then |
645 |
> |
if (summationMethod .eq. UNDAMPED_WOLF) then |
646 |
> |
|
647 |
|
vterm = pre11 * q_i * q_j * (riji - rcuti) |
648 |
+ |
vpair = vpair + vterm |
649 |
+ |
epot = epot + sw*vterm |
650 |
+ |
|
651 |
+ |
dudr = -sw*pre11*q_i*q_j * (riji*riji-rcuti2)*riji |
652 |
+ |
|
653 |
+ |
dudx = dudx + dudr * d(1) |
654 |
+ |
dudy = dudy + dudr * d(2) |
655 |
+ |
dudz = dudz + dudr * d(3) |
656 |
|
|
657 |
+ |
elseif (summationMethod .eq. DAMPED_WOLF) then |
658 |
+ |
|
659 |
+ |
varERFC = derfc(dampingAlpha*rij) |
660 |
+ |
varEXP = exp(-dampingAlpha*dampingAlpha*rij*rij) |
661 |
+ |
vterm = pre11 * q_i * q_j * (varERFC*riji - constERFC*rcuti) |
662 |
|
vpair = vpair + vterm |
663 |
< |
epot = epot + sw * vterm |
663 |
> |
epot = epot + sw*vterm |
664 |
|
|
665 |
< |
dudr = - sw * pre11 * q_i * q_j * (riji*riji*riji - rcuti2*rcuti) |
665 |
> |
dudr = -sw*pre11*q_i*q_j * ( riji*((varERFC*riji*riji & |
666 |
> |
+ alphaPi*varEXP) & |
667 |
> |
- (constERFC*rcuti2 & |
668 |
> |
+ alphaPi*constEXP)) ) |
669 |
|
|
670 |
|
dudx = dudx + dudr * d(1) |
671 |
|
dudy = dudy + dudr * d(2) |
672 |
|
dudz = dudz + dudr * d(3) |
673 |
|
|
674 |
|
else |
626 |
– |
vterm = pre11 * q_i * q_j * riji |
675 |
|
|
676 |
+ |
vterm = pre11 * q_i * q_j * riji |
677 |
|
vpair = vpair + vterm |
678 |
< |
epot = epot + sw * vterm |
678 |
> |
epot = epot + sw*vterm |
679 |
|
|
680 |
|
dudr = - sw * vterm * riji |
681 |
|
|
689 |
|
|
690 |
|
if (j_is_Dipole) then |
691 |
|
|
692 |
< |
pref = sw * pre12 * q_i * mu_j |
692 |
> |
pref = pre12 * q_i * mu_j |
693 |
|
|
694 |
< |
if (summationMethod .eq. 1) then |
694 |
> |
if (summationMethod .eq. UNDAMPED_WOLF) then |
695 |
|
ri2 = riji * riji |
696 |
|
ri3 = ri2 * riji |
697 |
|
|
698 |
+ |
pref = pre12 * q_i * mu_j |
699 |
|
vterm = - pref * ct_j * (ri2 - rcuti2) |
700 |
< |
vpair = vpair + swi*vterm |
701 |
< |
epot = epot + vterm |
700 |
> |
vpair = vpair + vterm |
701 |
> |
epot = epot + sw*vterm |
702 |
|
|
703 |
|
!! this has a + sign in the () because the rij vector is |
704 |
|
!! r_j - r_i and the charge-dipole potential takes the origin |
705 |
|
!! as the point dipole, which is atom j in this case. |
706 |
|
|
707 |
< |
dudx = dudx - pref * ( ri3*( uz_j(1) - 3.0d0*ct_j*xhat) & |
707 |
> |
dudx = dudx - sw*pref * ( ri3*( uz_j(1) - 3.0d0*ct_j*xhat) & |
708 |
|
- rcuti3*( uz_j(1) - 3.0d0*ct_j*d(1)*rcuti ) ) |
709 |
< |
dudy = dudy - pref * ( ri3*( uz_j(2) - 3.0d0*ct_j*yhat) & |
709 |
> |
dudy = dudy - sw*pref * ( ri3*( uz_j(2) - 3.0d0*ct_j*yhat) & |
710 |
|
- rcuti3*( uz_j(2) - 3.0d0*ct_j*d(2)*rcuti ) ) |
711 |
< |
dudz = dudz - pref * ( ri3*( uz_j(3) - 3.0d0*ct_j*zhat) & |
711 |
> |
dudz = dudz - sw*pref * ( ri3*( uz_j(3) - 3.0d0*ct_j*zhat) & |
712 |
|
- rcuti3*( uz_j(3) - 3.0d0*ct_j*d(3)*rcuti ) ) |
713 |
|
|
714 |
< |
duduz_j(1) = duduz_j(1) - pref*( ri2*xhat - d(1)*rcuti3 ) |
715 |
< |
duduz_j(2) = duduz_j(2) - pref*( ri2*yhat - d(2)*rcuti3 ) |
716 |
< |
duduz_j(3) = duduz_j(3) - pref*( ri2*zhat - d(3)*rcuti3 ) |
714 |
> |
duduz_j(1) = duduz_j(1) - sw*pref*( ri2*xhat - d(1)*rcuti3 ) |
715 |
> |
duduz_j(2) = duduz_j(2) - sw*pref*( ri2*yhat - d(2)*rcuti3 ) |
716 |
> |
duduz_j(3) = duduz_j(3) - sw*pref*( ri2*zhat - d(3)*rcuti3 ) |
717 |
|
|
718 |
|
else |
719 |
|
if (j_is_SplitDipole) then |
728 |
|
ri2 = ri * ri |
729 |
|
ri3 = ri2 * ri |
730 |
|
sc2 = scale * scale |
731 |
< |
|
731 |
> |
|
732 |
> |
pref = pre12 * q_i * mu_j |
733 |
|
vterm = - pref * ct_j * ri2 * scale |
734 |
< |
vpair = vpair + swi * vterm |
735 |
< |
epot = epot + vterm |
734 |
> |
vpair = vpair + vterm |
735 |
> |
epot = epot + sw*vterm |
736 |
|
|
737 |
|
!! this has a + sign in the () because the rij vector is |
738 |
|
!! r_j - r_i and the charge-dipole potential takes the origin |
739 |
|
!! as the point dipole, which is atom j in this case. |
740 |
|
|
741 |
< |
dudx = dudx - pref * ri3 * ( uz_j(1) - 3.0d0*ct_j*xhat*sc2) |
742 |
< |
dudy = dudy - pref * ri3 * ( uz_j(2) - 3.0d0*ct_j*yhat*sc2) |
743 |
< |
dudz = dudz - pref * ri3 * ( uz_j(3) - 3.0d0*ct_j*zhat*sc2) |
741 |
> |
dudx = dudx - sw*pref * ri3 * ( uz_j(1) - 3.0d0*ct_j*xhat*sc2) |
742 |
> |
dudy = dudy - sw*pref * ri3 * ( uz_j(2) - 3.0d0*ct_j*yhat*sc2) |
743 |
> |
dudz = dudz - sw*pref * ri3 * ( uz_j(3) - 3.0d0*ct_j*zhat*sc2) |
744 |
|
|
745 |
< |
duduz_j(1) = duduz_j(1) - pref * ri2 * xhat * scale |
746 |
< |
duduz_j(2) = duduz_j(2) - pref * ri2 * yhat * scale |
747 |
< |
duduz_j(3) = duduz_j(3) - pref * ri2 * zhat * scale |
745 |
> |
duduz_j(1) = duduz_j(1) - sw*pref * ri2 * xhat * scale |
746 |
> |
duduz_j(2) = duduz_j(2) - sw*pref * ri2 * yhat * scale |
747 |
> |
duduz_j(3) = duduz_j(3) - sw*pref * ri2 * zhat * scale |
748 |
|
|
749 |
|
endif |
750 |
|
endif |
757 |
|
cy2 = cy_j * cy_j |
758 |
|
cz2 = cz_j * cz_j |
759 |
|
|
760 |
< |
|
761 |
< |
pref = sw * pre14 * q_i / 3.0_dp |
711 |
< |
|
712 |
< |
if (summationMethod .eq. 1) then |
760 |
> |
if (summationMethod .eq. UNDAMPED_WOLF) then |
761 |
> |
pref = pre14 * q_i / 3.0_dp |
762 |
|
vterm1 = pref * ri3*( qxx_j * (3.0_dp*cx2 - 1.0_dp) + & |
763 |
|
qyy_j * (3.0_dp*cy2 - 1.0_dp) + & |
764 |
|
qzz_j * (3.0_dp*cz2 - 1.0_dp) ) |
765 |
|
vterm2 = pref * rcuti3*( qxx_j * (3.0_dp*cx2 - 1.0_dp) + & |
766 |
|
qyy_j * (3.0_dp*cy2 - 1.0_dp) + & |
767 |
|
qzz_j * (3.0_dp*cz2 - 1.0_dp) ) |
768 |
< |
vpair = vpair + swi*( vterm1 - vterm2 ) |
769 |
< |
epot = epot + ( vterm1 - vterm2 ) |
768 |
> |
vpair = vpair + ( vterm1 - vterm2 ) |
769 |
> |
epot = epot + sw*( vterm1 - vterm2 ) |
770 |
|
|
771 |
|
dudx = dudx - (5.0_dp * & |
772 |
< |
(vterm1*riji*xhat - vterm2*rcuti2*d(1))) + pref * ( & |
772 |
> |
(vterm1*riji*xhat - vterm2*rcuti2*d(1))) + sw*pref * ( & |
773 |
|
(ri4 - rcuti4)*(qxx_j*(6.0_dp*cx_j*ux_j(1)) - & |
774 |
|
qxx_j*2.0_dp*(xhat - rcuti*d(1))) + & |
775 |
|
(ri4 - rcuti4)*(qyy_j*(6.0_dp*cy_j*uy_j(1)) - & |
777 |
|
(ri4 - rcuti4)*(qzz_j*(6.0_dp*cz_j*uz_j(1)) - & |
778 |
|
qzz_j*2.0_dp*(xhat - rcuti*d(1))) ) |
779 |
|
dudy = dudy - (5.0_dp * & |
780 |
< |
(vterm1*riji*yhat - vterm2*rcuti2*d(2))) + pref * ( & |
780 |
> |
(vterm1*riji*yhat - vterm2*rcuti2*d(2))) + sw*pref * ( & |
781 |
|
(ri4 - rcuti4)*(qxx_j*(6.0_dp*cx_j*ux_j(2)) - & |
782 |
|
qxx_j*2.0_dp*(yhat - rcuti*d(2))) + & |
783 |
|
(ri4 - rcuti4)*(qyy_j*(6.0_dp*cy_j*uy_j(2)) - & |
785 |
|
(ri4 - rcuti4)*(qzz_j*(6.0_dp*cz_j*uz_j(2)) - & |
786 |
|
qzz_j*2.0_dp*(yhat - rcuti*d(2))) ) |
787 |
|
dudz = dudz - (5.0_dp * & |
788 |
< |
(vterm1*riji*zhat - vterm2*rcuti2*d(3))) + pref * ( & |
788 |
> |
(vterm1*riji*zhat - vterm2*rcuti2*d(3))) + sw*pref * ( & |
789 |
|
(ri4 - rcuti4)*(qxx_j*(6.0_dp*cx_j*ux_j(3)) - & |
790 |
|
qxx_j*2.0_dp*(zhat - rcuti*d(3))) + & |
791 |
|
(ri4 - rcuti4)*(qyy_j*(6.0_dp*cy_j*uy_j(3)) - & |
793 |
|
(ri4 - rcuti4)*(qzz_j*(6.0_dp*cz_j*uz_j(3)) - & |
794 |
|
qzz_j*2.0_dp*(zhat - rcuti*d(3))) ) |
795 |
|
|
796 |
< |
dudux_j(1) = dudux_j(1) + pref * (ri3*(qxx_j*6.0_dp*cx_j*xhat) - & |
796 |
> |
dudux_j(1) = dudux_j(1) + sw*pref*(ri3*(qxx_j*6.0_dp*cx_j*xhat) -& |
797 |
|
rcuti4*(qxx_j*6.0_dp*cx_j*d(1))) |
798 |
< |
dudux_j(2) = dudux_j(2) + pref * (ri3*(qxx_j*6.0_dp*cx_j*yhat) - & |
798 |
> |
dudux_j(2) = dudux_j(2) + sw*pref*(ri3*(qxx_j*6.0_dp*cx_j*yhat) -& |
799 |
|
rcuti4*(qxx_j*6.0_dp*cx_j*d(2))) |
800 |
< |
dudux_j(3) = dudux_j(3) + pref * (ri3*(qxx_j*6.0_dp*cx_j*zhat) - & |
800 |
> |
dudux_j(3) = dudux_j(3) + sw*pref*(ri3*(qxx_j*6.0_dp*cx_j*zhat) -& |
801 |
|
rcuti4*(qxx_j*6.0_dp*cx_j*d(3))) |
802 |
|
|
803 |
< |
duduy_j(1) = duduy_j(1) + pref * (ri3*(qyy_j*6.0_dp*cy_j*xhat) - & |
803 |
> |
duduy_j(1) = duduy_j(1) + sw*pref*(ri3*(qyy_j*6.0_dp*cy_j*xhat) -& |
804 |
|
rcuti4*(qyy_j*6.0_dp*cx_j*d(1))) |
805 |
< |
duduy_j(2) = duduy_j(2) + pref * (ri3*(qyy_j*6.0_dp*cy_j*yhat) - & |
805 |
> |
duduy_j(2) = duduy_j(2) + sw*pref*(ri3*(qyy_j*6.0_dp*cy_j*yhat) -& |
806 |
|
rcuti4*(qyy_j*6.0_dp*cx_j*d(2))) |
807 |
< |
duduy_j(3) = duduy_j(3) + pref * (ri3*(qyy_j*6.0_dp*cy_j*zhat) - & |
807 |
> |
duduy_j(3) = duduy_j(3) + sw*pref*(ri3*(qyy_j*6.0_dp*cy_j*zhat) -& |
808 |
|
rcuti4*(qyy_j*6.0_dp*cx_j*d(3))) |
809 |
|
|
810 |
< |
duduz_j(1) = duduz_j(1) + pref * (ri3*(qzz_j*6.0_dp*cz_j*xhat) - & |
810 |
> |
duduz_j(1) = duduz_j(1) + sw*pref*(ri3*(qzz_j*6.0_dp*cz_j*xhat) -& |
811 |
|
rcuti4*(qzz_j*6.0_dp*cx_j*d(1))) |
812 |
< |
duduz_j(2) = duduz_j(2) + pref * (ri3*(qzz_j*6.0_dp*cz_j*yhat) - & |
812 |
> |
duduz_j(2) = duduz_j(2) + sw*pref*(ri3*(qzz_j*6.0_dp*cz_j*yhat) -& |
813 |
|
rcuti4*(qzz_j*6.0_dp*cx_j*d(2))) |
814 |
< |
duduz_j(3) = duduz_j(3) + pref * (ri3*(qzz_j*6.0_dp*cz_j*zhat) - & |
814 |
> |
duduz_j(3) = duduz_j(3) + sw*pref*(ri3*(qzz_j*6.0_dp*cz_j*zhat) -& |
815 |
|
rcuti4*(qzz_j*6.0_dp*cx_j*d(3))) |
816 |
|
|
817 |
|
else |
818 |
+ |
pref = pre14 * q_i / 3.0_dp |
819 |
|
vterm = pref * ri3 * (qxx_j * (3.0_dp*cx2 - 1.0_dp) + & |
820 |
|
qyy_j * (3.0_dp*cy2 - 1.0_dp) + & |
821 |
|
qzz_j * (3.0_dp*cz2 - 1.0_dp)) |
822 |
< |
vpair = vpair + swi * vterm |
823 |
< |
epot = epot + vterm |
822 |
> |
vpair = vpair + vterm |
823 |
> |
epot = epot + sw*vterm |
824 |
|
|
825 |
< |
dudx = dudx - 5.0_dp*vterm*riji*xhat + pref * ri4 * ( & |
825 |
> |
dudx = dudx - 5.0_dp*sw*vterm*riji*xhat + sw*pref * ri4 * ( & |
826 |
|
qxx_j*(6.0_dp*cx_j*ux_j(1) - 2.0_dp*xhat) + & |
827 |
|
qyy_j*(6.0_dp*cy_j*uy_j(1) - 2.0_dp*xhat) + & |
828 |
|
qzz_j*(6.0_dp*cz_j*uz_j(1) - 2.0_dp*xhat) ) |
829 |
< |
dudy = dudy - 5.0_dp*vterm*riji*yhat + pref * ri4 * ( & |
829 |
> |
dudy = dudy - 5.0_dp*sw*vterm*riji*yhat + sw*pref * ri4 * ( & |
830 |
|
qxx_j*(6.0_dp*cx_j*ux_j(2) - 2.0_dp*yhat) + & |
831 |
|
qyy_j*(6.0_dp*cy_j*uy_j(2) - 2.0_dp*yhat) + & |
832 |
|
qzz_j*(6.0_dp*cz_j*uz_j(2) - 2.0_dp*yhat) ) |
833 |
< |
dudz = dudz - 5.0_dp*vterm*riji*zhat + pref * ri4 * ( & |
833 |
> |
dudz = dudz - 5.0_dp*sw*vterm*riji*zhat + sw*pref * ri4 * ( & |
834 |
|
qxx_j*(6.0_dp*cx_j*ux_j(3) - 2.0_dp*zhat) + & |
835 |
|
qyy_j*(6.0_dp*cy_j*uy_j(3) - 2.0_dp*zhat) + & |
836 |
|
qzz_j*(6.0_dp*cz_j*uz_j(3) - 2.0_dp*zhat) ) |
837 |
|
|
838 |
< |
dudux_j(1) = dudux_j(1) + pref * ri3*(qxx_j*6.0_dp*cx_j*xhat) |
839 |
< |
dudux_j(2) = dudux_j(2) + pref * ri3*(qxx_j*6.0_dp*cx_j*yhat) |
840 |
< |
dudux_j(3) = dudux_j(3) + pref * ri3*(qxx_j*6.0_dp*cx_j*zhat) |
838 |
> |
dudux_j(1) = dudux_j(1) + sw*pref * ri3*(qxx_j*6.0_dp*cx_j*xhat) |
839 |
> |
dudux_j(2) = dudux_j(2) + sw*pref * ri3*(qxx_j*6.0_dp*cx_j*yhat) |
840 |
> |
dudux_j(3) = dudux_j(3) + sw*pref * ri3*(qxx_j*6.0_dp*cx_j*zhat) |
841 |
|
|
842 |
< |
duduy_j(1) = duduy_j(1) + pref * ri3*(qyy_j*6.0_dp*cy_j*xhat) |
843 |
< |
duduy_j(2) = duduy_j(2) + pref * ri3*(qyy_j*6.0_dp*cy_j*yhat) |
844 |
< |
duduy_j(3) = duduy_j(3) + pref * ri3*(qyy_j*6.0_dp*cy_j*zhat) |
842 |
> |
duduy_j(1) = duduy_j(1) + sw*pref * ri3*(qyy_j*6.0_dp*cy_j*xhat) |
843 |
> |
duduy_j(2) = duduy_j(2) + sw*pref * ri3*(qyy_j*6.0_dp*cy_j*yhat) |
844 |
> |
duduy_j(3) = duduy_j(3) + sw*pref * ri3*(qyy_j*6.0_dp*cy_j*zhat) |
845 |
|
|
846 |
< |
duduz_j(1) = duduz_j(1) + pref * ri3*(qzz_j*6.0_dp*cz_j*xhat) |
847 |
< |
duduz_j(2) = duduz_j(2) + pref * ri3*(qzz_j*6.0_dp*cz_j*yhat) |
848 |
< |
duduz_j(3) = duduz_j(3) + pref * ri3*(qzz_j*6.0_dp*cz_j*zhat) |
846 |
> |
duduz_j(1) = duduz_j(1) + sw*pref * ri3*(qzz_j*6.0_dp*cz_j*xhat) |
847 |
> |
duduz_j(2) = duduz_j(2) + sw*pref * ri3*(qzz_j*6.0_dp*cz_j*yhat) |
848 |
> |
duduz_j(3) = duduz_j(3) + sw*pref * ri3*(qzz_j*6.0_dp*cz_j*zhat) |
849 |
|
|
850 |
|
endif |
851 |
|
endif |
854 |
|
if (i_is_Dipole) then |
855 |
|
|
856 |
|
if (j_is_Charge) then |
857 |
< |
|
858 |
< |
pref = sw * pre12 * q_j * mu_i |
859 |
< |
|
860 |
< |
if (summationMethod .eq. 1) then |
857 |
> |
|
858 |
> |
pref = pre12 * q_j * mu_i |
859 |
> |
|
860 |
> |
if (summationMethod .eq. UNDAMPED_WOLF) then |
861 |
|
ri2 = riji * riji |
862 |
|
ri3 = ri2 * riji |
863 |
|
|
864 |
+ |
pref = pre12 * q_j * mu_i |
865 |
|
vterm = pref * ct_i * (ri2 - rcuti2) |
866 |
< |
vpair = vpair + swi * vterm |
867 |
< |
epot = epot + vterm |
866 |
> |
vpair = vpair + vterm |
867 |
> |
epot = epot + sw*vterm |
868 |
|
|
869 |
|
!! this has a + sign in the () because the rij vector is |
870 |
|
!! r_j - r_i and the charge-dipole potential takes the origin |
871 |
|
!! as the point dipole, which is atom j in this case. |
872 |
|
|
873 |
< |
dudx = dudx + pref * ( ri3*( uz_i(1) - 3.0d0*ct_i*xhat) & |
873 |
> |
dudx = dudx + sw*pref * ( ri3*( uz_i(1) - 3.0d0*ct_i*xhat) & |
874 |
|
- rcuti3*( uz_i(1) - 3.0d0*ct_i*d(1)*rcuti ) ) |
875 |
< |
dudy = dudy + pref * ( ri3*( uz_i(2) - 3.0d0*ct_i*yhat) & |
875 |
> |
dudy = dudy + sw*pref * ( ri3*( uz_i(2) - 3.0d0*ct_i*yhat) & |
876 |
|
- rcuti3*( uz_i(2) - 3.0d0*ct_i*d(2)*rcuti ) ) |
877 |
< |
dudz = dudz + pref * ( ri3*( uz_i(3) - 3.0d0*ct_i*zhat) & |
877 |
> |
dudz = dudz + sw*pref * ( ri3*( uz_i(3) - 3.0d0*ct_i*zhat) & |
878 |
|
- rcuti3*( uz_i(3) - 3.0d0*ct_i*d(3)*rcuti ) ) |
879 |
|
|
880 |
< |
duduz_i(1) = duduz_i(1) - pref*( ri2*xhat - d(1)*rcuti3 ) |
881 |
< |
duduz_i(2) = duduz_i(2) - pref*( ri2*yhat - d(2)*rcuti3 ) |
882 |
< |
duduz_i(3) = duduz_i(3) - pref*( ri2*zhat - d(3)*rcuti3 ) |
880 |
> |
duduz_i(1) = duduz_i(1) - sw*pref*( ri2*xhat - d(1)*rcuti3 ) |
881 |
> |
duduz_i(2) = duduz_i(2) - sw*pref*( ri2*yhat - d(2)*rcuti3 ) |
882 |
> |
duduz_i(3) = duduz_i(3) - sw*pref*( ri2*zhat - d(3)*rcuti3 ) |
883 |
|
|
884 |
|
else |
885 |
|
if (i_is_SplitDipole) then |
894 |
|
ri2 = ri * ri |
895 |
|
ri3 = ri2 * ri |
896 |
|
sc2 = scale * scale |
897 |
< |
|
897 |
> |
|
898 |
> |
pref = pre12 * q_j * mu_i |
899 |
|
vterm = pref * ct_i * ri2 * scale |
900 |
< |
vpair = vpair + swi * vterm |
901 |
< |
epot = epot + vterm |
900 |
> |
vpair = vpair + vterm |
901 |
> |
epot = epot + sw*vterm |
902 |
|
|
903 |
< |
dudx = dudx + pref * ri3 * ( uz_i(1) - 3.0d0 * ct_i * xhat*sc2) |
904 |
< |
dudy = dudy + pref * ri3 * ( uz_i(2) - 3.0d0 * ct_i * yhat*sc2) |
905 |
< |
dudz = dudz + pref * ri3 * ( uz_i(3) - 3.0d0 * ct_i * zhat*sc2) |
903 |
> |
dudx = dudx + sw*pref * ri3 * ( uz_i(1) - 3.0d0 * ct_i * xhat*sc2) |
904 |
> |
dudy = dudy + sw*pref * ri3 * ( uz_i(2) - 3.0d0 * ct_i * yhat*sc2) |
905 |
> |
dudz = dudz + sw*pref * ri3 * ( uz_i(3) - 3.0d0 * ct_i * zhat*sc2) |
906 |
|
|
907 |
< |
duduz_i(1) = duduz_i(1) + pref * ri2 * xhat * scale |
908 |
< |
duduz_i(2) = duduz_i(2) + pref * ri2 * yhat * scale |
909 |
< |
duduz_i(3) = duduz_i(3) + pref * ri2 * zhat * scale |
907 |
> |
duduz_i(1) = duduz_i(1) + sw*pref * ri2 * xhat * scale |
908 |
> |
duduz_i(2) = duduz_i(2) + sw*pref * ri2 * yhat * scale |
909 |
> |
duduz_i(3) = duduz_i(3) + sw*pref * ri2 * zhat * scale |
910 |
|
endif |
911 |
|
endif |
912 |
< |
|
912 |
> |
|
913 |
|
if (j_is_Dipole) then |
914 |
|
|
915 |
< |
pref = sw * pre22 * mu_i * mu_j |
864 |
< |
|
865 |
< |
if (summationMethod .eq. 1) then |
915 |
> |
if (summationMethod .eq. UNDAMPED_WOLF) then |
916 |
|
ri2 = riji * riji |
917 |
|
ri3 = ri2 * riji |
918 |
|
ri4 = ri2 * ri2 |
919 |
|
|
920 |
+ |
pref = pre22 * mu_i * mu_j |
921 |
|
vterm = pref * (ri3 - rcuti3) * (ct_ij - 3.0d0 * ct_i * ct_j) |
922 |
< |
vpair = vpair + swi * vterm |
923 |
< |
epot = epot + vterm |
922 |
> |
vpair = vpair + vterm |
923 |
> |
epot = epot + sw*vterm |
924 |
|
|
925 |
|
a1 = 5.0d0 * ct_i * ct_j - ct_ij |
926 |
|
|
927 |
< |
dudx = dudx + pref*3.0d0*ri4 & |
928 |
< |
*(a1*xhat-ct_i*uz_j(1)-ct_j*uz_i(1)) - & |
929 |
< |
pref*3.0d0*rcuti4*(a1*rcuti*d(1)-ct_i*uz_j(1)-ct_j*uz_i(1)) |
930 |
< |
dudy = dudy + pref*3.0d0*ri4 & |
931 |
< |
*(a1*yhat-ct_i*uz_j(2)-ct_j*uz_i(2)) - & |
932 |
< |
pref*3.0d0*rcuti4*(a1*rcuti*d(2)-ct_i*uz_j(2)-ct_j*uz_i(2)) |
933 |
< |
dudz = dudz + pref*3.0d0*ri4 & |
934 |
< |
*(a1*zhat-ct_i*uz_j(3)-ct_j*uz_i(3)) - & |
935 |
< |
pref*3.0d0*rcuti4*(a1*rcuti*d(3)-ct_i*uz_j(3)-ct_j*uz_i(3)) |
927 |
> |
dudx = dudx + sw*pref*3.0d0*ri4 & |
928 |
> |
* (a1*xhat-ct_i*uz_j(1)-ct_j*uz_i(1)) & |
929 |
> |
- sw*pref*3.0d0*rcuti4 & |
930 |
> |
* (a1*rcuti*d(1)-ct_i*uz_j(1)-ct_j*uz_i(1)) |
931 |
> |
dudy = dudy + sw*pref*3.0d0*ri4 & |
932 |
> |
* (a1*yhat-ct_i*uz_j(2)-ct_j*uz_i(2)) & |
933 |
> |
- sw*pref*3.0d0*rcuti4 & |
934 |
> |
* (a1*rcuti*d(2)-ct_i*uz_j(2)-ct_j*uz_i(2)) |
935 |
> |
dudz = dudz + sw*pref*3.0d0*ri4 & |
936 |
> |
* (a1*zhat-ct_i*uz_j(3)-ct_j*uz_i(3)) & |
937 |
> |
- sw*pref*3.0d0*rcuti4 & |
938 |
> |
* (a1*rcuti*d(3)-ct_i*uz_j(3)-ct_j*uz_i(3)) |
939 |
|
|
940 |
< |
duduz_i(1) = duduz_i(1) + pref*(ri3*(uz_j(1) - 3.0d0*ct_j*xhat) & |
940 |
> |
duduz_i(1) = duduz_i(1) + sw*pref*(ri3*(uz_j(1)-3.0d0*ct_j*xhat) & |
941 |
|
- rcuti3*(uz_j(1) - 3.0d0*ct_j*d(1)*rcuti)) |
942 |
< |
duduz_i(2) = duduz_i(2) + pref*(ri3*(uz_j(2) - 3.0d0*ct_j*yhat) & |
942 |
> |
duduz_i(2) = duduz_i(2) + sw*pref*(ri3*(uz_j(2)-3.0d0*ct_j*yhat) & |
943 |
|
- rcuti3*(uz_j(2) - 3.0d0*ct_j*d(2)*rcuti)) |
944 |
< |
duduz_i(3) = duduz_i(3) + pref*(ri3*(uz_j(3) - 3.0d0*ct_j*zhat) & |
944 |
> |
duduz_i(3) = duduz_i(3) + sw*pref*(ri3*(uz_j(3)-3.0d0*ct_j*zhat) & |
945 |
|
- rcuti3*(uz_j(3) - 3.0d0*ct_j*d(3)*rcuti)) |
946 |
< |
duduz_j(1) = duduz_j(1) + pref*(ri3*(uz_i(1) - 3.0d0*ct_i*xhat) & |
946 |
> |
duduz_j(1) = duduz_j(1) + sw*pref*(ri3*(uz_i(1)-3.0d0*ct_i*xhat) & |
947 |
|
- rcuti3*(uz_i(1) - 3.0d0*ct_i*d(1)*rcuti)) |
948 |
< |
duduz_j(2) = duduz_j(2) + pref*(ri3*(uz_i(2) - 3.0d0*ct_i*yhat) & |
948 |
> |
duduz_j(2) = duduz_j(2) + sw*pref*(ri3*(uz_i(2)-3.0d0*ct_i*yhat) & |
949 |
|
- rcuti3*(uz_i(2) - 3.0d0*ct_i*d(2)*rcuti)) |
950 |
< |
duduz_j(3) = duduz_j(3) + pref*(ri3*(uz_i(3) - 3.0d0*ct_i*zhat) & |
950 |
> |
duduz_j(3) = duduz_j(3) + sw*pref*(ri3*(uz_i(3)-3.0d0*ct_i*zhat) & |
951 |
|
- rcuti3*(uz_i(3) - 3.0d0*ct_i*d(3)*rcuti)) |
952 |
+ |
|
953 |
|
else |
899 |
– |
|
954 |
|
if (i_is_SplitDipole) then |
955 |
|
if (j_is_SplitDipole) then |
956 |
|
BigR = sqrt(r2 + 0.25_dp * d_i * d_i + 0.25_dp * d_j * d_j) |
977 |
|
ri4 = ri2 * ri2 |
978 |
|
sc2 = scale * scale |
979 |
|
|
980 |
+ |
pref = pre22 * mu_i * mu_j |
981 |
|
vterm = pref * ri3 * (ct_ij - 3.0d0 * ct_i * ct_j * sc2) |
982 |
< |
vpair = vpair + swi * vterm |
983 |
< |
epot = epot + vterm |
982 |
> |
vpair = vpair + vterm |
983 |
> |
epot = epot + sw*vterm |
984 |
|
|
985 |
|
a1 = 5.0d0 * ct_i * ct_j * sc2 - ct_ij |
986 |
|
|
987 |
< |
dudx = dudx + pref*3.0d0*ri4*scale & |
988 |
< |
*(a1*xhat-ct_i*uz_j(1)-ct_j*uz_i(1)) |
989 |
< |
dudy = dudy + pref*3.0d0*ri4*scale & |
990 |
< |
*(a1*yhat-ct_i*uz_j(2)-ct_j*uz_i(2)) |
991 |
< |
dudz = dudz + pref*3.0d0*ri4*scale & |
992 |
< |
*(a1*zhat-ct_i*uz_j(3)-ct_j*uz_i(3)) |
987 |
> |
dudx = dudx + sw*pref*3.0d0*ri4*scale & |
988 |
> |
*(a1*xhat-ct_i*uz_j(1)-ct_j*uz_i(1)) |
989 |
> |
dudy = dudy + sw*pref*3.0d0*ri4*scale & |
990 |
> |
*(a1*yhat-ct_i*uz_j(2)-ct_j*uz_i(2)) |
991 |
> |
dudz = dudz + sw*pref*3.0d0*ri4*scale & |
992 |
> |
*(a1*zhat-ct_i*uz_j(3)-ct_j*uz_i(3)) |
993 |
|
|
994 |
< |
duduz_i(1) = duduz_i(1) + pref*ri3 & |
995 |
< |
*(uz_j(1) - 3.0d0*ct_j*xhat*sc2) |
996 |
< |
duduz_i(2) = duduz_i(2) + pref*ri3 & |
997 |
< |
*(uz_j(2) - 3.0d0*ct_j*yhat*sc2) |
998 |
< |
duduz_i(3) = duduz_i(3) + pref*ri3 & |
999 |
< |
*(uz_j(3) - 3.0d0*ct_j*zhat*sc2) |
994 |
> |
duduz_i(1) = duduz_i(1) + sw*pref*ri3 & |
995 |
> |
*(uz_j(1) - 3.0d0*ct_j*xhat*sc2) |
996 |
> |
duduz_i(2) = duduz_i(2) + sw*pref*ri3 & |
997 |
> |
*(uz_j(2) - 3.0d0*ct_j*yhat*sc2) |
998 |
> |
duduz_i(3) = duduz_i(3) + sw*pref*ri3 & |
999 |
> |
*(uz_j(3) - 3.0d0*ct_j*zhat*sc2) |
1000 |
|
|
1001 |
< |
duduz_j(1) = duduz_j(1) + pref*ri3 & |
1002 |
< |
*(uz_i(1) - 3.0d0*ct_i*xhat*sc2) |
1003 |
< |
duduz_j(2) = duduz_j(2) + pref*ri3 & |
1004 |
< |
*(uz_i(2) - 3.0d0*ct_i*yhat*sc2) |
1005 |
< |
duduz_j(3) = duduz_j(3) + pref*ri3 & |
1006 |
< |
*(uz_i(3) - 3.0d0*ct_i*zhat*sc2) |
1001 |
> |
duduz_j(1) = duduz_j(1) + sw*pref*ri3 & |
1002 |
> |
*(uz_i(1) - 3.0d0*ct_i*xhat*sc2) |
1003 |
> |
duduz_j(2) = duduz_j(2) + sw*pref*ri3 & |
1004 |
> |
*(uz_i(2) - 3.0d0*ct_i*yhat*sc2) |
1005 |
> |
duduz_j(3) = duduz_j(3) + sw*pref*ri3 & |
1006 |
> |
*(uz_i(3) - 3.0d0*ct_i*zhat*sc2) |
1007 |
|
endif |
1008 |
|
endif |
1009 |
|
endif |
1018 |
|
cy2 = cy_i * cy_i |
1019 |
|
cz2 = cz_i * cz_i |
1020 |
|
|
1021 |
< |
pref = sw * pre14 * q_j / 3.0_dp |
1022 |
< |
|
968 |
< |
if (summationMethod .eq. 1) then |
1021 |
> |
if (summationMethod .eq. UNDAMPED_WOLF) then |
1022 |
> |
pref = pre14 * q_j / 3.0_dp |
1023 |
|
vterm1 = pref * ri3*( qxx_i * (3.0_dp*cx2 - 1.0_dp) + & |
1024 |
|
qyy_i * (3.0_dp*cy2 - 1.0_dp) + & |
1025 |
|
qzz_i * (3.0_dp*cz2 - 1.0_dp) ) |
1026 |
|
vterm2 = pref * rcuti3*( qxx_i * (3.0_dp*cx2 - 1.0_dp) + & |
1027 |
|
qyy_i * (3.0_dp*cy2 - 1.0_dp) + & |
1028 |
|
qzz_i * (3.0_dp*cz2 - 1.0_dp) ) |
1029 |
< |
vpair = vpair + swi * ( vterm1 - vterm2 ) |
1030 |
< |
epot = epot + ( vterm1 - vterm2 ) |
1029 |
> |
vpair = vpair + ( vterm1 - vterm2 ) |
1030 |
> |
epot = epot + sw*( vterm1 - vterm2 ) |
1031 |
|
|
1032 |
< |
dudx = dudx - (5.0_dp*(vterm1*riji*xhat - vterm2*rcuti2*d(1))) + & |
1033 |
< |
pref * ( (ri4 - rcuti4)*(qxx_i*(6.0_dp*cx_i*ux_i(1)) - & |
1032 |
> |
dudx = dudx - sw*(5.0_dp*(vterm1*riji*xhat-vterm2*rcuti2*d(1))) +& |
1033 |
> |
sw*pref * ( (ri4 - rcuti4)*(qxx_i*(6.0_dp*cx_i*ux_i(1)) - & |
1034 |
|
qxx_i*2.0_dp*(xhat - rcuti*d(1))) + & |
1035 |
|
(ri4 - rcuti4)*(qyy_i*(6.0_dp*cy_i*uy_i(1)) - & |
1036 |
|
qyy_i*2.0_dp*(xhat - rcuti*d(1))) + & |
1037 |
|
(ri4 - rcuti4)*(qzz_i*(6.0_dp*cz_i*uz_i(1)) - & |
1038 |
|
qzz_i*2.0_dp*(xhat - rcuti*d(1))) ) |
1039 |
< |
dudy = dudy - (5.0_dp*(vterm1*riji*yhat - vterm2*rcuti2*d(2))) + & |
1040 |
< |
pref * ( (ri4 - rcuti4)*(qxx_i*(6.0_dp*cx_i*ux_i(2)) - & |
1039 |
> |
dudy = dudy - sw*(5.0_dp*(vterm1*riji*yhat-vterm2*rcuti2*d(2))) +& |
1040 |
> |
sw*pref * ( (ri4 - rcuti4)*(qxx_i*(6.0_dp*cx_i*ux_i(2)) - & |
1041 |
|
qxx_i*2.0_dp*(yhat - rcuti*d(2))) + & |
1042 |
|
(ri4 - rcuti4)*(qyy_i*(6.0_dp*cy_i*uy_i(2)) - & |
1043 |
|
qyy_i*2.0_dp*(yhat - rcuti*d(2))) + & |
1044 |
|
(ri4 - rcuti4)*(qzz_i*(6.0_dp*cz_i*uz_i(2)) - & |
1045 |
|
qzz_i*2.0_dp*(yhat - rcuti*d(2))) ) |
1046 |
< |
dudz = dudz - (5.0_dp*(vterm1*riji*zhat - vterm2*rcuti2*d(3))) + & |
1047 |
< |
pref * ( (ri4 - rcuti4)*(qxx_i*(6.0_dp*cx_i*ux_i(3)) - & |
1046 |
> |
dudz = dudz - sw*(5.0_dp*(vterm1*riji*zhat-vterm2*rcuti2*d(3))) +& |
1047 |
> |
sw*pref * ( (ri4 - rcuti4)*(qxx_i*(6.0_dp*cx_i*ux_i(3)) - & |
1048 |
|
qxx_i*2.0_dp*(zhat - rcuti*d(3))) + & |
1049 |
|
(ri4 - rcuti4)*(qyy_i*(6.0_dp*cy_i*uy_i(3)) - & |
1050 |
|
qyy_i*2.0_dp*(zhat - rcuti*d(3))) + & |
1051 |
|
(ri4 - rcuti4)*(qzz_i*(6.0_dp*cz_i*uz_i(3)) - & |
1052 |
|
qzz_i*2.0_dp*(zhat - rcuti*d(3))) ) |
1053 |
|
|
1054 |
< |
dudux_i(1) = dudux_i(1) + pref * (ri3*(qxx_i*6.0_dp*cx_i*xhat) - & |
1054 |
> |
dudux_i(1) = dudux_i(1) + sw*pref*(ri3*(qxx_i*6.0_dp*cx_i*xhat) -& |
1055 |
|
rcuti4*(qxx_i*6.0_dp*cx_i*d(1))) |
1056 |
< |
dudux_i(2) = dudux_i(2) + pref * (ri3*(qxx_i*6.0_dp*cx_i*yhat) - & |
1056 |
> |
dudux_i(2) = dudux_i(2) + sw*pref*(ri3*(qxx_i*6.0_dp*cx_i*yhat) -& |
1057 |
|
rcuti4*(qxx_i*6.0_dp*cx_i*d(2))) |
1058 |
< |
dudux_i(3) = dudux_i(3) + pref * (ri3*(qxx_i*6.0_dp*cx_i*zhat) - & |
1058 |
> |
dudux_i(3) = dudux_i(3) + sw*pref*(ri3*(qxx_i*6.0_dp*cx_i*zhat) -& |
1059 |
|
rcuti4*(qxx_i*6.0_dp*cx_i*d(3))) |
1060 |
|
|
1061 |
< |
duduy_i(1) = duduy_i(1) + pref * (ri3*(qyy_i*6.0_dp*cy_i*xhat) - & |
1061 |
> |
duduy_i(1) = duduy_i(1) + sw*pref*(ri3*(qyy_i*6.0_dp*cy_i*xhat) -& |
1062 |
|
rcuti4*(qyy_i*6.0_dp*cx_i*d(1))) |
1063 |
< |
duduy_i(2) = duduy_i(2) + pref * (ri3*(qyy_i*6.0_dp*cy_i*yhat) - & |
1063 |
> |
duduy_i(2) = duduy_i(2) + sw*pref*(ri3*(qyy_i*6.0_dp*cy_i*yhat) -& |
1064 |
|
rcuti4*(qyy_i*6.0_dp*cx_i*d(2))) |
1065 |
< |
duduy_i(3) = duduy_i(3) + pref * (ri3*(qyy_i*6.0_dp*cy_i*zhat) - & |
1065 |
> |
duduy_i(3) = duduy_i(3) + sw*pref*(ri3*(qyy_i*6.0_dp*cy_i*zhat) -& |
1066 |
|
rcuti4*(qyy_i*6.0_dp*cx_i*d(3))) |
1067 |
|
|
1068 |
< |
duduz_i(1) = duduz_i(1) + pref * (ri3*(qzz_i*6.0_dp*cz_i*xhat) - & |
1068 |
> |
duduz_i(1) = duduz_i(1) + sw*pref*(ri3*(qzz_i*6.0_dp*cz_i*xhat) -& |
1069 |
|
rcuti4*(qzz_i*6.0_dp*cx_i*d(1))) |
1070 |
< |
duduz_i(2) = duduz_i(2) + pref * (ri3*(qzz_i*6.0_dp*cz_i*yhat) - & |
1070 |
> |
duduz_i(2) = duduz_i(2) + sw*pref*(ri3*(qzz_i*6.0_dp*cz_i*yhat) -& |
1071 |
|
rcuti4*(qzz_i*6.0_dp*cx_i*d(2))) |
1072 |
< |
duduz_i(3) = duduz_i(3) + pref * (ri3*(qzz_i*6.0_dp*cz_i*zhat) - & |
1072 |
> |
duduz_i(3) = duduz_i(3) + sw*pref*(ri3*(qzz_i*6.0_dp*cz_i*zhat) -& |
1073 |
|
rcuti4*(qzz_i*6.0_dp*cx_i*d(3))) |
1074 |
|
|
1075 |
|
else |
1076 |
+ |
pref = pre14 * q_j / 3.0_dp |
1077 |
|
vterm = pref * ri3 * (qxx_i * (3.0_dp*cx2 - 1.0_dp) + & |
1078 |
|
qyy_i * (3.0_dp*cy2 - 1.0_dp) + & |
1079 |
|
qzz_i * (3.0_dp*cz2 - 1.0_dp)) |
1080 |
< |
vpair = vpair + swi * vterm |
1081 |
< |
epot = epot + vterm |
1080 |
> |
vpair = vpair + vterm |
1081 |
> |
epot = epot + sw*vterm |
1082 |
|
|
1083 |
< |
dudx = dudx - 5.0_dp*vterm*riji*xhat + pref * ri4 * ( & |
1083 |
> |
dudx = dudx - 5.0_dp*sw*vterm*riji*xhat + sw*pref*ri4 * ( & |
1084 |
|
qxx_i*(6.0_dp*cx_i*ux_i(1) - 2.0_dp*xhat) + & |
1085 |
|
qyy_i*(6.0_dp*cy_i*uy_i(1) - 2.0_dp*xhat) + & |
1086 |
|
qzz_i*(6.0_dp*cz_i*uz_i(1) - 2.0_dp*xhat) ) |
1087 |
< |
dudy = dudy - 5.0_dp*vterm*riji*yhat + pref * ri4 * ( & |
1087 |
> |
dudy = dudy - 5.0_dp*sw*vterm*riji*yhat + sw*pref*ri4 * ( & |
1088 |
|
qxx_i*(6.0_dp*cx_i*ux_i(2) - 2.0_dp*yhat) + & |
1089 |
|
qyy_i*(6.0_dp*cy_i*uy_i(2) - 2.0_dp*yhat) + & |
1090 |
|
qzz_i*(6.0_dp*cz_i*uz_i(2) - 2.0_dp*yhat) ) |
1091 |
< |
dudz = dudz - 5.0_dp*vterm*riji*zhat + pref * ri4 * ( & |
1091 |
> |
dudz = dudz - 5.0_dp*sw*vterm*riji*zhat + sw*pref*ri4 * ( & |
1092 |
|
qxx_i*(6.0_dp*cx_i*ux_i(3) - 2.0_dp*zhat) + & |
1093 |
|
qyy_i*(6.0_dp*cy_i*uy_i(3) - 2.0_dp*zhat) + & |
1094 |
|
qzz_i*(6.0_dp*cz_i*uz_i(3) - 2.0_dp*zhat) ) |
1095 |
|
|
1096 |
< |
dudux_i(1) = dudux_i(1) + pref * ri3*(qxx_i*6.0_dp*cx_i*xhat) |
1097 |
< |
dudux_i(2) = dudux_i(2) + pref * ri3*(qxx_i*6.0_dp*cx_i*yhat) |
1098 |
< |
dudux_i(3) = dudux_i(3) + pref * ri3*(qxx_i*6.0_dp*cx_i*zhat) |
1096 |
> |
dudux_i(1) = dudux_i(1) + sw*pref*ri3*(qxx_i*6.0_dp*cx_i*xhat) |
1097 |
> |
dudux_i(2) = dudux_i(2) + sw*pref*ri3*(qxx_i*6.0_dp*cx_i*yhat) |
1098 |
> |
dudux_i(3) = dudux_i(3) + sw*pref*ri3*(qxx_i*6.0_dp*cx_i*zhat) |
1099 |
|
|
1100 |
< |
duduy_i(1) = duduy_i(1) + pref * ri3*(qyy_i*6.0_dp*cy_i*xhat) |
1101 |
< |
duduy_i(2) = duduy_i(2) + pref * ri3*(qyy_i*6.0_dp*cy_i*yhat) |
1102 |
< |
duduy_i(3) = duduy_i(3) + pref * ri3*(qyy_i*6.0_dp*cy_i*zhat) |
1100 |
> |
duduy_i(1) = duduy_i(1) + sw*pref*ri3*(qyy_i*6.0_dp*cy_i*xhat) |
1101 |
> |
duduy_i(2) = duduy_i(2) + sw*pref*ri3*(qyy_i*6.0_dp*cy_i*yhat) |
1102 |
> |
duduy_i(3) = duduy_i(3) + sw*pref*ri3*(qyy_i*6.0_dp*cy_i*zhat) |
1103 |
|
|
1104 |
< |
duduz_i(1) = duduz_i(1) + pref * ri3*(qzz_i*6.0_dp*cz_i*xhat) |
1105 |
< |
duduz_i(2) = duduz_i(2) + pref * ri3*(qzz_i*6.0_dp*cz_i*yhat) |
1106 |
< |
duduz_i(3) = duduz_i(3) + pref * ri3*(qzz_i*6.0_dp*cz_i*zhat) |
1104 |
> |
duduz_i(1) = duduz_i(1) + sw*pref*ri3*(qzz_i*6.0_dp*cz_i*xhat) |
1105 |
> |
duduz_i(2) = duduz_i(2) + sw*pref*ri3*(qzz_i*6.0_dp*cz_i*yhat) |
1106 |
> |
duduz_i(3) = duduz_i(3) + sw*pref*ri3*(qzz_i*6.0_dp*cz_i*zhat) |
1107 |
|
endif |
1108 |
|
endif |
1109 |
|
endif |
1111 |
|
|
1112 |
|
if (do_pot) then |
1113 |
|
#ifdef IS_MPI |
1114 |
< |
pot_row(atom1) = pot_row(atom1) + 0.5d0*epot |
1115 |
< |
pot_col(atom2) = pot_col(atom2) + 0.5d0*epot |
1114 |
> |
pot_row(ELECTROSTATIC_POT,atom1) = pot_row(ELECTROSTATIC_POT,atom1) + 0.5d0*epot |
1115 |
> |
pot_col(ELECTROSTATIC_POT,atom2) = pot_col(ELECTROSTATIC_POT,atom2) + 0.5d0*epot |
1116 |
|
#else |
1117 |
|
pot = pot + epot |
1118 |
|
#endif |
1217 |
|
return |
1218 |
|
end subroutine doElectrostaticPair |
1219 |
|
|
1165 |
– |
!! calculates the switching functions and their derivatives for a given |
1166 |
– |
subroutine calc_switch(r, mu, scale, dscale) |
1167 |
– |
|
1168 |
– |
real (kind=dp), intent(in) :: r, mu |
1169 |
– |
real (kind=dp), intent(inout) :: scale, dscale |
1170 |
– |
real (kind=dp) :: rl, ru, mulow, minRatio, temp, scaleVal |
1171 |
– |
|
1172 |
– |
! distances must be in angstroms |
1173 |
– |
rl = 2.75d0 |
1174 |
– |
ru = 3.75d0 |
1175 |
– |
mulow = 0.0d0 !3.3856d0 ! 1.84 * 1.84 |
1176 |
– |
minRatio = mulow / (mu*mu) |
1177 |
– |
scaleVal = 1.0d0 - minRatio |
1178 |
– |
|
1179 |
– |
if (r.lt.rl) then |
1180 |
– |
scale = minRatio |
1181 |
– |
dscale = 0.0d0 |
1182 |
– |
elseif (r.gt.ru) then |
1183 |
– |
scale = 1.0d0 |
1184 |
– |
dscale = 0.0d0 |
1185 |
– |
else |
1186 |
– |
scale = 1.0d0 - scaleVal*((ru + 2.0d0*r - 3.0d0*rl) * (ru-r)**2) & |
1187 |
– |
/ ((ru - rl)**3) |
1188 |
– |
dscale = -scaleVal * 6.0d0 * (r-ru)*(r-rl)/((ru - rl)**3) |
1189 |
– |
endif |
1190 |
– |
|
1191 |
– |
return |
1192 |
– |
end subroutine calc_switch |
1193 |
– |
|
1220 |
|
subroutine destroyElectrostaticTypes() |
1221 |
|
|
1222 |
|
if(allocated(ElectrostaticMap)) deallocate(ElectrostaticMap) |
1223 |
|
|
1224 |
|
end subroutine destroyElectrostaticTypes |
1225 |
|
|
1226 |
+ |
subroutine accumulate_rf(atom1, atom2, rij, eFrame, taper) |
1227 |
+ |
|
1228 |
+ |
integer, intent(in) :: atom1, atom2 |
1229 |
+ |
real (kind = dp), intent(in) :: rij |
1230 |
+ |
real (kind = dp), dimension(9,nLocal) :: eFrame |
1231 |
+ |
|
1232 |
+ |
integer :: me1, me2 |
1233 |
+ |
real (kind = dp), intent(in) :: taper |
1234 |
+ |
real (kind = dp):: mu1, mu2 |
1235 |
+ |
real (kind = dp), dimension(3) :: ul1 |
1236 |
+ |
real (kind = dp), dimension(3) :: ul2 |
1237 |
+ |
|
1238 |
+ |
integer :: localError |
1239 |
+ |
|
1240 |
+ |
#ifdef IS_MPI |
1241 |
+ |
me1 = atid_Row(atom1) |
1242 |
+ |
ul1(1) = eFrame_Row(3,atom1) |
1243 |
+ |
ul1(2) = eFrame_Row(6,atom1) |
1244 |
+ |
ul1(3) = eFrame_Row(9,atom1) |
1245 |
+ |
|
1246 |
+ |
me2 = atid_Col(atom2) |
1247 |
+ |
ul2(1) = eFrame_Col(3,atom2) |
1248 |
+ |
ul2(2) = eFrame_Col(6,atom2) |
1249 |
+ |
ul2(3) = eFrame_Col(9,atom2) |
1250 |
+ |
#else |
1251 |
+ |
me1 = atid(atom1) |
1252 |
+ |
ul1(1) = eFrame(3,atom1) |
1253 |
+ |
ul1(2) = eFrame(6,atom1) |
1254 |
+ |
ul1(3) = eFrame(9,atom1) |
1255 |
+ |
|
1256 |
+ |
me2 = atid(atom2) |
1257 |
+ |
ul2(1) = eFrame(3,atom2) |
1258 |
+ |
ul2(2) = eFrame(6,atom2) |
1259 |
+ |
ul2(3) = eFrame(9,atom2) |
1260 |
+ |
#endif |
1261 |
+ |
|
1262 |
+ |
mu1 = getDipoleMoment(me1) |
1263 |
+ |
mu2 = getDipoleMoment(me2) |
1264 |
+ |
|
1265 |
+ |
#ifdef IS_MPI |
1266 |
+ |
rf_Row(1,atom1) = rf_Row(1,atom1) + ul2(1)*mu2*taper |
1267 |
+ |
rf_Row(2,atom1) = rf_Row(2,atom1) + ul2(2)*mu2*taper |
1268 |
+ |
rf_Row(3,atom1) = rf_Row(3,atom1) + ul2(3)*mu2*taper |
1269 |
+ |
|
1270 |
+ |
rf_Col(1,atom2) = rf_Col(1,atom2) + ul1(1)*mu1*taper |
1271 |
+ |
rf_Col(2,atom2) = rf_Col(2,atom2) + ul1(2)*mu1*taper |
1272 |
+ |
rf_Col(3,atom2) = rf_Col(3,atom2) + ul1(3)*mu1*taper |
1273 |
+ |
#else |
1274 |
+ |
rf(1,atom1) = rf(1,atom1) + ul2(1)*mu2*taper |
1275 |
+ |
rf(2,atom1) = rf(2,atom1) + ul2(2)*mu2*taper |
1276 |
+ |
rf(3,atom1) = rf(3,atom1) + ul2(3)*mu2*taper |
1277 |
+ |
|
1278 |
+ |
rf(1,atom2) = rf(1,atom2) + ul1(1)*mu1*taper |
1279 |
+ |
rf(2,atom2) = rf(2,atom2) + ul1(2)*mu1*taper |
1280 |
+ |
rf(3,atom2) = rf(3,atom2) + ul1(3)*mu1*taper |
1281 |
+ |
#endif |
1282 |
+ |
return |
1283 |
+ |
end subroutine accumulate_rf |
1284 |
+ |
|
1285 |
+ |
subroutine accumulate_self_rf(atom1, mu1, eFrame) |
1286 |
+ |
|
1287 |
+ |
integer, intent(in) :: atom1 |
1288 |
+ |
real(kind=dp), intent(in) :: mu1 |
1289 |
+ |
real(kind=dp), dimension(9,nLocal) :: eFrame |
1290 |
+ |
|
1291 |
+ |
!! should work for both MPI and non-MPI version since this is not pairwise. |
1292 |
+ |
rf(1,atom1) = rf(1,atom1) + eFrame(3,atom1)*mu1 |
1293 |
+ |
rf(2,atom1) = rf(2,atom1) + eFrame(6,atom1)*mu1 |
1294 |
+ |
rf(3,atom1) = rf(3,atom1) + eFrame(9,atom1)*mu1 |
1295 |
+ |
|
1296 |
+ |
return |
1297 |
+ |
end subroutine accumulate_self_rf |
1298 |
+ |
|
1299 |
+ |
subroutine reaction_field_final(a1, mu1, eFrame, rfpot, t, do_pot) |
1300 |
+ |
|
1301 |
+ |
integer, intent(in) :: a1 |
1302 |
+ |
real (kind=dp), intent(in) :: mu1 |
1303 |
+ |
real (kind=dp), intent(inout) :: rfpot |
1304 |
+ |
logical, intent(in) :: do_pot |
1305 |
+ |
real (kind = dp), dimension(9,nLocal) :: eFrame |
1306 |
+ |
real (kind = dp), dimension(3,nLocal) :: t |
1307 |
+ |
|
1308 |
+ |
integer :: localError |
1309 |
+ |
|
1310 |
+ |
if (.not.preRFCalculated) then |
1311 |
+ |
call setReactionFieldPrefactor() |
1312 |
+ |
endif |
1313 |
+ |
|
1314 |
+ |
! compute torques on dipoles: |
1315 |
+ |
! pre converts from mu in units of debye to kcal/mol |
1316 |
+ |
|
1317 |
+ |
! The torque contribution is dipole cross reaction_field |
1318 |
+ |
|
1319 |
+ |
t(1,a1) = t(1,a1) + preRF*mu1*(eFrame(6,a1)*rf(3,a1) - & |
1320 |
+ |
eFrame(9,a1)*rf(2,a1)) |
1321 |
+ |
t(2,a1) = t(2,a1) + preRF*mu1*(eFrame(9,a1)*rf(1,a1) - & |
1322 |
+ |
eFrame(3,a1)*rf(3,a1)) |
1323 |
+ |
t(3,a1) = t(3,a1) + preRF*mu1*(eFrame(3,a1)*rf(2,a1) - & |
1324 |
+ |
eFrame(6,a1)*rf(1,a1)) |
1325 |
+ |
|
1326 |
+ |
! the potential contribution is -1/2 dipole dot reaction_field |
1327 |
+ |
|
1328 |
+ |
if (do_pot) then |
1329 |
+ |
rfpot = rfpot - 0.5d0 * preRF * mu1 * & |
1330 |
+ |
(rf(1,a1)*eFrame(3,a1) + rf(2,a1)*eFrame(6,a1) + & |
1331 |
+ |
rf(3,a1)*eFrame(9,a1)) |
1332 |
+ |
endif |
1333 |
+ |
|
1334 |
+ |
return |
1335 |
+ |
end subroutine reaction_field_final |
1336 |
+ |
|
1337 |
+ |
subroutine rf_correct_forces(atom1, atom2, d, rij, eFrame, taper, f, fpair) |
1338 |
+ |
|
1339 |
+ |
integer, intent(in) :: atom1, atom2 |
1340 |
+ |
real(kind=dp), dimension(3), intent(in) :: d |
1341 |
+ |
real(kind=dp), intent(in) :: rij, taper |
1342 |
+ |
real( kind = dp ), dimension(9,nLocal) :: eFrame |
1343 |
+ |
real( kind = dp ), dimension(3,nLocal) :: f |
1344 |
+ |
real( kind = dp ), dimension(3), intent(inout) :: fpair |
1345 |
+ |
|
1346 |
+ |
real (kind = dp), dimension(3) :: ul1 |
1347 |
+ |
real (kind = dp), dimension(3) :: ul2 |
1348 |
+ |
real (kind = dp) :: dtdr |
1349 |
+ |
real (kind = dp) :: dudx, dudy, dudz, u1dotu2 |
1350 |
+ |
integer :: me1, me2, id1, id2 |
1351 |
+ |
real (kind = dp) :: mu1, mu2 |
1352 |
+ |
|
1353 |
+ |
integer :: localError |
1354 |
+ |
|
1355 |
+ |
if (.not.preRFCalculated) then |
1356 |
+ |
call setReactionFieldPrefactor() |
1357 |
+ |
endif |
1358 |
+ |
|
1359 |
+ |
if (rij.le.rrf) then |
1360 |
+ |
|
1361 |
+ |
if (rij.lt.rt) then |
1362 |
+ |
dtdr = 0.0d0 |
1363 |
+ |
else |
1364 |
+ |
! write(*,*) 'rf correct in taper region' |
1365 |
+ |
dtdr = 6.0d0*(rij*rij - rij*rt - rij*rrf +rrf*rt)/((rrf-rt)**3) |
1366 |
+ |
endif |
1367 |
+ |
|
1368 |
+ |
#ifdef IS_MPI |
1369 |
+ |
me1 = atid_Row(atom1) |
1370 |
+ |
ul1(1) = eFrame_Row(3,atom1) |
1371 |
+ |
ul1(2) = eFrame_Row(6,atom1) |
1372 |
+ |
ul1(3) = eFrame_Row(9,atom1) |
1373 |
+ |
|
1374 |
+ |
me2 = atid_Col(atom2) |
1375 |
+ |
ul2(1) = eFrame_Col(3,atom2) |
1376 |
+ |
ul2(2) = eFrame_Col(6,atom2) |
1377 |
+ |
ul2(3) = eFrame_Col(9,atom2) |
1378 |
+ |
#else |
1379 |
+ |
me1 = atid(atom1) |
1380 |
+ |
ul1(1) = eFrame(3,atom1) |
1381 |
+ |
ul1(2) = eFrame(6,atom1) |
1382 |
+ |
ul1(3) = eFrame(9,atom1) |
1383 |
+ |
|
1384 |
+ |
me2 = atid(atom2) |
1385 |
+ |
ul2(1) = eFrame(3,atom2) |
1386 |
+ |
ul2(2) = eFrame(6,atom2) |
1387 |
+ |
ul2(3) = eFrame(9,atom2) |
1388 |
+ |
#endif |
1389 |
+ |
|
1390 |
+ |
mu1 = getDipoleMoment(me1) |
1391 |
+ |
mu2 = getDipoleMoment(me2) |
1392 |
+ |
|
1393 |
+ |
u1dotu2 = ul1(1)*ul2(1) + ul1(2)*ul2(2) + ul1(3)*ul2(3) |
1394 |
+ |
|
1395 |
+ |
dudx = - preRF*mu1*mu2*u1dotu2*dtdr*d(1)/rij |
1396 |
+ |
dudy = - preRF*mu1*mu2*u1dotu2*dtdr*d(2)/rij |
1397 |
+ |
dudz = - preRF*mu1*mu2*u1dotu2*dtdr*d(3)/rij |
1398 |
+ |
|
1399 |
+ |
#ifdef IS_MPI |
1400 |
+ |
f_Row(1,atom1) = f_Row(1,atom1) + dudx |
1401 |
+ |
f_Row(2,atom1) = f_Row(2,atom1) + dudy |
1402 |
+ |
f_Row(3,atom1) = f_Row(3,atom1) + dudz |
1403 |
+ |
|
1404 |
+ |
f_Col(1,atom2) = f_Col(1,atom2) - dudx |
1405 |
+ |
f_Col(2,atom2) = f_Col(2,atom2) - dudy |
1406 |
+ |
f_Col(3,atom2) = f_Col(3,atom2) - dudz |
1407 |
+ |
#else |
1408 |
+ |
f(1,atom1) = f(1,atom1) + dudx |
1409 |
+ |
f(2,atom1) = f(2,atom1) + dudy |
1410 |
+ |
f(3,atom1) = f(3,atom1) + dudz |
1411 |
+ |
|
1412 |
+ |
f(1,atom2) = f(1,atom2) - dudx |
1413 |
+ |
f(2,atom2) = f(2,atom2) - dudy |
1414 |
+ |
f(3,atom2) = f(3,atom2) - dudz |
1415 |
+ |
#endif |
1416 |
+ |
|
1417 |
+ |
#ifdef IS_MPI |
1418 |
+ |
id1 = AtomRowToGlobal(atom1) |
1419 |
+ |
id2 = AtomColToGlobal(atom2) |
1420 |
+ |
#else |
1421 |
+ |
id1 = atom1 |
1422 |
+ |
id2 = atom2 |
1423 |
+ |
#endif |
1424 |
+ |
|
1425 |
+ |
if (molMembershipList(id1) .ne. molMembershipList(id2)) then |
1426 |
+ |
|
1427 |
+ |
fpair(1) = fpair(1) + dudx |
1428 |
+ |
fpair(2) = fpair(2) + dudy |
1429 |
+ |
fpair(3) = fpair(3) + dudz |
1430 |
+ |
|
1431 |
+ |
endif |
1432 |
+ |
|
1433 |
+ |
end if |
1434 |
+ |
return |
1435 |
+ |
end subroutine rf_correct_forces |
1436 |
+ |
|
1437 |
|
end module electrostatic_module |