54 |
|
|
55 |
|
PRIVATE |
56 |
|
|
57 |
+ |
|
58 |
|
#define __FORTRAN90 |
59 |
+ |
#include "UseTheForce/DarkSide/fInteractionMap.h" |
60 |
|
#include "UseTheForce/DarkSide/fElectrostaticSummationMethod.h" |
61 |
|
|
62 |
+ |
|
63 |
|
!! these prefactors convert the multipole interactions into kcal / mol |
64 |
|
!! all were computed assuming distances are measured in angstroms |
65 |
|
!! Charge-Charge, assuming charges are measured in electrons |
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 |
> |
real(kind=dp), save :: preRF2 = 0.0_DP |
101 |
> |
logical, save :: preRFCalculated = .false. |
102 |
> |
|
103 |
> |
#ifdef __IFC |
104 |
> |
! error function for ifc version > 7. |
105 |
> |
double precision, external :: derfc |
106 |
> |
#endif |
107 |
> |
|
108 |
|
public :: setElectrostaticSummationMethod |
109 |
|
public :: setElectrostaticCutoffRadius |
110 |
|
public :: setDampedWolfAlpha |
111 |
|
public :: setReactionFieldDielectric |
112 |
+ |
public :: setReactionFieldPrefactor |
113 |
|
public :: newElectrostaticType |
114 |
|
public :: setCharge |
115 |
|
public :: setDipoleMoment |
118 |
|
public :: doElectrostaticPair |
119 |
|
public :: getCharge |
120 |
|
public :: getDipoleMoment |
104 |
– |
public :: pre22 |
121 |
|
public :: destroyElectrostaticTypes |
122 |
+ |
public :: rf_self_self |
123 |
|
|
124 |
|
type :: Electrostatic |
125 |
|
integer :: c_ident |
146 |
|
endif |
147 |
|
|
148 |
|
summationMethod = the_ESM |
149 |
+ |
|
150 |
|
end subroutine setElectrostaticSummationMethod |
151 |
|
|
152 |
< |
subroutine setElectrostaticCutoffRadius(thisRcut) |
152 |
> |
subroutine setElectrostaticCutoffRadius(thisRcut, thisRsw) |
153 |
|
real(kind=dp), intent(in) :: thisRcut |
154 |
+ |
real(kind=dp), intent(in) :: thisRsw |
155 |
|
defaultCutoff = thisRcut |
156 |
+ |
rrf = defaultCutoff |
157 |
+ |
rt = thisRsw |
158 |
|
haveDefaultCutoff = .true. |
159 |
|
end subroutine setElectrostaticCutoffRadius |
160 |
|
|
169 |
|
dielectric = thisDielectric |
170 |
|
haveDielectric = .true. |
171 |
|
end subroutine setReactionFieldDielectric |
172 |
+ |
|
173 |
+ |
subroutine setReactionFieldPrefactor |
174 |
+ |
if (haveDefaultCutoff .and. haveDielectric) then |
175 |
+ |
defaultCutoff2 = defaultCutoff*defaultCutoff |
176 |
+ |
preRF = (dielectric-1.0d0) / & |
177 |
+ |
((2.0d0*dielectric+1.0d0)*defaultCutoff2*defaultCutoff) |
178 |
+ |
preRF2 = 2.0d0*preRF |
179 |
+ |
preRFCalculated = .true. |
180 |
+ |
else if (.not.haveDefaultCutoff) then |
181 |
+ |
call handleError("setReactionFieldPrefactor", "Default cutoff not set") |
182 |
+ |
else |
183 |
+ |
call handleError("setReactionFieldPrefactor", "Dielectric not set") |
184 |
+ |
endif |
185 |
+ |
end subroutine setReactionFieldPrefactor |
186 |
|
|
187 |
|
subroutine newElectrostaticType(c_ident, is_Charge, is_Dipole, & |
188 |
|
is_SplitDipole, is_Quadrupole, is_Tap, status) |
417 |
|
endif |
418 |
|
|
419 |
|
constEXP = exp(-dampingAlpha*dampingAlpha*defaultCutoff*defaultCutoff) |
420 |
< |
constERFC = erfc(dampingAlpha*defaultCutoff) |
421 |
< |
|
420 |
> |
constERFC = derfc(dampingAlpha*defaultCutoff) |
421 |
> |
invRootPi = 0.56418958354775628695d0 |
422 |
> |
alphaPi = 2*dampingAlpha*invRootPi |
423 |
> |
|
424 |
|
haveDWAconstants = .true. |
425 |
|
endif |
426 |
|
endif |
449 |
|
real(kind=dp), intent(inout) :: vpair |
450 |
|
real(kind=dp), intent(inout), dimension(3) :: fpair |
451 |
|
|
452 |
< |
real( kind = dp ) :: pot, swi |
452 |
> |
real( kind = dp ) :: pot |
453 |
|
real( kind = dp ), dimension(9,nLocal) :: eFrame |
454 |
|
real( kind = dp ), dimension(3,nLocal) :: f |
455 |
|
real( kind = dp ), dimension(3,nLocal) :: t |
474 |
|
real (kind=dp) :: pref, vterm, epot, dudr, vterm1, vterm2 |
475 |
|
real (kind=dp) :: xhat, yhat, zhat |
476 |
|
real (kind=dp) :: dudx, dudy, dudz |
477 |
< |
real (kind=dp) :: scale, sc2, bigR, switcher, dswitcher |
477 |
> |
real (kind=dp) :: scale, sc2, bigR |
478 |
> |
real (kind=dp) :: varERFC, varEXP |
479 |
> |
real (kind=dp) :: limScale |
480 |
> |
real (kind=dp) :: preVal, rfVal |
481 |
|
|
482 |
|
if (.not.allocated(ElectrostaticMap)) then |
483 |
|
call handleError("electrostatic", "no ElectrostaticMap was present before first call of do_electrostatic_pair!") |
488 |
|
call checkSummationMethod() |
489 |
|
endif |
490 |
|
|
491 |
+ |
if (.not.preRFCalculated) then |
492 |
+ |
call setReactionFieldPrefactor() |
493 |
+ |
endif |
494 |
|
|
495 |
|
#ifdef IS_MPI |
496 |
|
me1 = atid_Row(atom1) |
503 |
|
!! some variables we'll need independent of electrostatic type: |
504 |
|
|
505 |
|
riji = 1.0d0 / rij |
506 |
< |
|
506 |
> |
|
507 |
|
xhat = d(1) * riji |
508 |
|
yhat = d(2) * riji |
509 |
|
zhat = d(3) * riji |
510 |
|
|
468 |
– |
swi = 1.0d0 / sw |
469 |
– |
|
511 |
|
!! logicals |
512 |
|
i_is_Charge = ElectrostaticMap(me1)%is_Charge |
513 |
|
i_is_Dipole = ElectrostaticMap(me1)%is_Dipole |
626 |
|
cz_j = uz_j(1)*xhat + uz_j(2)*yhat + uz_j(3)*zhat |
627 |
|
endif |
628 |
|
|
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 |
– |
|
629 |
|
epot = 0.0_dp |
630 |
|
dudx = 0.0_dp |
631 |
|
dudy = 0.0_dp |
643 |
|
|
644 |
|
if (j_is_Charge) then |
645 |
|
|
646 |
< |
if (summationMethod .eq. 1) then |
646 |
> |
if (summationMethod .eq. UNDAMPED_WOLF) then |
647 |
|
vterm = pre11 * q_i * q_j * (riji - rcuti) |
615 |
– |
|
648 |
|
vpair = vpair + vterm |
649 |
< |
epot = epot + sw * vterm |
649 |
> |
epot = epot + sw*vterm |
650 |
|
|
651 |
< |
dudr = - sw * pre11 * q_i * q_j * (riji*riji*riji - rcuti2*rcuti) |
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 |
+ |
varERFC = derfc(dampingAlpha*rij) |
659 |
+ |
varEXP = exp(-dampingAlpha*dampingAlpha*rij*rij) |
660 |
+ |
vterm = pre11 * q_i * q_j * (varERFC*riji - constERFC*rcuti) |
661 |
+ |
vpair = vpair + vterm |
662 |
+ |
epot = epot + sw*vterm |
663 |
+ |
|
664 |
+ |
dudr = -sw*pre11*q_i*q_j * ( riji*((varERFC*riji*riji & |
665 |
+ |
+ alphaPi*varEXP) & |
666 |
+ |
- (constERFC*rcuti2 & |
667 |
+ |
+ alphaPi*constEXP)) ) |
668 |
+ |
|
669 |
+ |
dudx = dudx + dudr * d(1) |
670 |
+ |
dudy = dudy + dudr * d(2) |
671 |
+ |
dudz = dudz + dudr * d(3) |
672 |
+ |
|
673 |
+ |
elseif (summationMethod .eq. REACTION_FIELD) then |
674 |
+ |
preVal = pre11 * q_i * q_j |
675 |
+ |
rfVal = preRF*rij*rij |
676 |
+ |
vterm = preVal * ( riji + rfVal ) |
677 |
+ |
vpair = vpair + vterm |
678 |
+ |
epot = epot + sw*vterm |
679 |
+ |
|
680 |
+ |
dudr = sw * preVal * ( 2.0d0*rfVal - riji )*riji |
681 |
+ |
|
682 |
+ |
dudx = dudx + dudr * xhat |
683 |
+ |
dudy = dudy + dudr * yhat |
684 |
+ |
dudz = dudz + dudr * zhat |
685 |
+ |
|
686 |
|
else |
687 |
|
vterm = pre11 * q_i * q_j * riji |
627 |
– |
|
688 |
|
vpair = vpair + vterm |
689 |
< |
epot = epot + sw * vterm |
689 |
> |
epot = epot + sw*vterm |
690 |
|
|
691 |
|
dudr = - sw * vterm * riji |
692 |
|
|
700 |
|
|
701 |
|
if (j_is_Dipole) then |
702 |
|
|
703 |
< |
pref = sw * pre12 * q_i * mu_j |
703 |
> |
pref = pre12 * q_i * mu_j |
704 |
|
|
705 |
< |
if (summationMethod .eq. 1) then |
705 |
> |
if (summationMethod .eq. UNDAMPED_WOLF) then |
706 |
|
ri2 = riji * riji |
707 |
|
ri3 = ri2 * riji |
708 |
|
|
709 |
+ |
pref = pre12 * q_i * mu_j |
710 |
|
vterm = - pref * ct_j * (ri2 - rcuti2) |
711 |
< |
vpair = vpair + swi*vterm |
712 |
< |
epot = epot + vterm |
711 |
> |
vpair = vpair + vterm |
712 |
> |
epot = epot + sw*vterm |
713 |
|
|
714 |
|
!! this has a + sign in the () because the rij vector is |
715 |
|
!! r_j - r_i and the charge-dipole potential takes the origin |
716 |
|
!! as the point dipole, which is atom j in this case. |
717 |
|
|
718 |
< |
dudx = dudx - pref * ( ri3*( uz_j(1) - 3.0d0*ct_j*xhat) & |
718 |
> |
dudx = dudx - sw*pref * ( ri3*( uz_j(1) - 3.0d0*ct_j*xhat) & |
719 |
|
- rcuti3*( uz_j(1) - 3.0d0*ct_j*d(1)*rcuti ) ) |
720 |
< |
dudy = dudy - pref * ( ri3*( uz_j(2) - 3.0d0*ct_j*yhat) & |
720 |
> |
dudy = dudy - sw*pref * ( ri3*( uz_j(2) - 3.0d0*ct_j*yhat) & |
721 |
|
- rcuti3*( uz_j(2) - 3.0d0*ct_j*d(2)*rcuti ) ) |
722 |
< |
dudz = dudz - pref * ( ri3*( uz_j(3) - 3.0d0*ct_j*zhat) & |
722 |
> |
dudz = dudz - sw*pref * ( ri3*( uz_j(3) - 3.0d0*ct_j*zhat) & |
723 |
|
- rcuti3*( uz_j(3) - 3.0d0*ct_j*d(3)*rcuti ) ) |
724 |
|
|
725 |
< |
duduz_j(1) = duduz_j(1) - pref*( ri2*xhat - d(1)*rcuti3 ) |
726 |
< |
duduz_j(2) = duduz_j(2) - pref*( ri2*yhat - d(2)*rcuti3 ) |
727 |
< |
duduz_j(3) = duduz_j(3) - pref*( ri2*zhat - d(3)*rcuti3 ) |
725 |
> |
duduz_j(1) = duduz_j(1) - sw*pref*( ri2*xhat - d(1)*rcuti3 ) |
726 |
> |
duduz_j(2) = duduz_j(2) - sw*pref*( ri2*yhat - d(2)*rcuti3 ) |
727 |
> |
duduz_j(3) = duduz_j(3) - sw*pref*( ri2*zhat - d(3)*rcuti3 ) |
728 |
|
|
729 |
+ |
elseif (summationMethod .eq. REACTION_FIELD) then |
730 |
+ |
ri2 = ri * ri |
731 |
+ |
ri3 = ri2 * ri |
732 |
+ |
|
733 |
+ |
pref = pre12 * q_i * mu_j |
734 |
+ |
vterm = - pref * ct_j * ( ri2 - preRF2*rij ) |
735 |
+ |
vpair = vpair + vterm |
736 |
+ |
epot = epot + sw*vterm |
737 |
+ |
|
738 |
+ |
!! this has a + sign in the () because the rij vector is |
739 |
+ |
!! r_j - r_i and the charge-dipole potential takes the origin |
740 |
+ |
!! as the point dipole, which is atom j in this case. |
741 |
+ |
|
742 |
+ |
dudx = dudx - sw*pref*( ri3*(uz_j(1) - 3.0d0*ct_j*xhat) - & |
743 |
+ |
preRF2*uz_j(1) ) |
744 |
+ |
dudy = dudy - sw*pref*( ri3*(uz_j(2) - 3.0d0*ct_j*yhat) - & |
745 |
+ |
preRF2*uz_j(2) ) |
746 |
+ |
dudz = dudz - sw*pref*( ri3*(uz_j(3) - 3.0d0*ct_j*zhat) - & |
747 |
+ |
preRF2*uz_j(3) ) |
748 |
+ |
duduz_j(1) = duduz_j(1) - sw*pref * xhat * ( ri2 - preRF2*rij ) |
749 |
+ |
duduz_j(2) = duduz_j(2) - sw*pref * yhat * ( ri2 - preRF2*rij ) |
750 |
+ |
duduz_j(3) = duduz_j(3) - sw*pref * zhat * ( ri2 - preRF2*rij ) |
751 |
+ |
|
752 |
|
else |
753 |
|
if (j_is_SplitDipole) then |
754 |
|
BigR = sqrt(r2 + 0.25_dp * d_j * d_j) |
762 |
|
ri2 = ri * ri |
763 |
|
ri3 = ri2 * ri |
764 |
|
sc2 = scale * scale |
765 |
< |
|
765 |
> |
|
766 |
> |
pref = pre12 * q_i * mu_j |
767 |
|
vterm = - pref * ct_j * ri2 * scale |
768 |
< |
vpair = vpair + swi * vterm |
769 |
< |
epot = epot + vterm |
768 |
> |
vpair = vpair + vterm |
769 |
> |
epot = epot + sw*vterm |
770 |
|
|
771 |
|
!! this has a + sign in the () because the rij vector is |
772 |
|
!! r_j - r_i and the charge-dipole potential takes the origin |
773 |
|
!! as the point dipole, which is atom j in this case. |
774 |
|
|
775 |
< |
dudx = dudx - pref * ri3 * ( uz_j(1) - 3.0d0*ct_j*xhat*sc2) |
776 |
< |
dudy = dudy - pref * ri3 * ( uz_j(2) - 3.0d0*ct_j*yhat*sc2) |
777 |
< |
dudz = dudz - pref * ri3 * ( uz_j(3) - 3.0d0*ct_j*zhat*sc2) |
775 |
> |
dudx = dudx - sw*pref * ri3 * ( uz_j(1) - 3.0d0*ct_j*xhat*sc2) |
776 |
> |
dudy = dudy - sw*pref * ri3 * ( uz_j(2) - 3.0d0*ct_j*yhat*sc2) |
777 |
> |
dudz = dudz - sw*pref * ri3 * ( uz_j(3) - 3.0d0*ct_j*zhat*sc2) |
778 |
|
|
779 |
< |
duduz_j(1) = duduz_j(1) - pref * ri2 * xhat * scale |
780 |
< |
duduz_j(2) = duduz_j(2) - pref * ri2 * yhat * scale |
781 |
< |
duduz_j(3) = duduz_j(3) - pref * ri2 * zhat * scale |
779 |
> |
duduz_j(1) = duduz_j(1) - sw*pref * ri2 * xhat * scale |
780 |
> |
duduz_j(2) = duduz_j(2) - sw*pref * ri2 * yhat * scale |
781 |
> |
duduz_j(3) = duduz_j(3) - sw*pref * ri2 * zhat * scale |
782 |
|
|
783 |
|
endif |
784 |
|
endif |
791 |
|
cy2 = cy_j * cy_j |
792 |
|
cz2 = cz_j * cz_j |
793 |
|
|
794 |
< |
|
795 |
< |
pref = sw * pre14 * q_i / 3.0_dp |
711 |
< |
|
712 |
< |
if (summationMethod .eq. 1) then |
794 |
> |
if (summationMethod .eq. UNDAMPED_WOLF) then |
795 |
> |
pref = pre14 * q_i / 3.0_dp |
796 |
|
vterm1 = pref * ri3*( qxx_j * (3.0_dp*cx2 - 1.0_dp) + & |
797 |
|
qyy_j * (3.0_dp*cy2 - 1.0_dp) + & |
798 |
|
qzz_j * (3.0_dp*cz2 - 1.0_dp) ) |
799 |
|
vterm2 = pref * rcuti3*( qxx_j * (3.0_dp*cx2 - 1.0_dp) + & |
800 |
|
qyy_j * (3.0_dp*cy2 - 1.0_dp) + & |
801 |
|
qzz_j * (3.0_dp*cz2 - 1.0_dp) ) |
802 |
< |
vpair = vpair + swi*( vterm1 - vterm2 ) |
803 |
< |
epot = epot + ( vterm1 - vterm2 ) |
802 |
> |
vpair = vpair + ( vterm1 - vterm2 ) |
803 |
> |
epot = epot + sw*( vterm1 - vterm2 ) |
804 |
|
|
805 |
|
dudx = dudx - (5.0_dp * & |
806 |
< |
(vterm1*riji*xhat - vterm2*rcuti2*d(1))) + pref * ( & |
806 |
> |
(vterm1*riji*xhat - vterm2*rcuti2*d(1))) + sw*pref * ( & |
807 |
|
(ri4 - rcuti4)*(qxx_j*(6.0_dp*cx_j*ux_j(1)) - & |
808 |
|
qxx_j*2.0_dp*(xhat - rcuti*d(1))) + & |
809 |
|
(ri4 - rcuti4)*(qyy_j*(6.0_dp*cy_j*uy_j(1)) - & |
811 |
|
(ri4 - rcuti4)*(qzz_j*(6.0_dp*cz_j*uz_j(1)) - & |
812 |
|
qzz_j*2.0_dp*(xhat - rcuti*d(1))) ) |
813 |
|
dudy = dudy - (5.0_dp * & |
814 |
< |
(vterm1*riji*yhat - vterm2*rcuti2*d(2))) + pref * ( & |
814 |
> |
(vterm1*riji*yhat - vterm2*rcuti2*d(2))) + sw*pref * ( & |
815 |
|
(ri4 - rcuti4)*(qxx_j*(6.0_dp*cx_j*ux_j(2)) - & |
816 |
|
qxx_j*2.0_dp*(yhat - rcuti*d(2))) + & |
817 |
|
(ri4 - rcuti4)*(qyy_j*(6.0_dp*cy_j*uy_j(2)) - & |
819 |
|
(ri4 - rcuti4)*(qzz_j*(6.0_dp*cz_j*uz_j(2)) - & |
820 |
|
qzz_j*2.0_dp*(yhat - rcuti*d(2))) ) |
821 |
|
dudz = dudz - (5.0_dp * & |
822 |
< |
(vterm1*riji*zhat - vterm2*rcuti2*d(3))) + pref * ( & |
822 |
> |
(vterm1*riji*zhat - vterm2*rcuti2*d(3))) + sw*pref * ( & |
823 |
|
(ri4 - rcuti4)*(qxx_j*(6.0_dp*cx_j*ux_j(3)) - & |
824 |
|
qxx_j*2.0_dp*(zhat - rcuti*d(3))) + & |
825 |
|
(ri4 - rcuti4)*(qyy_j*(6.0_dp*cy_j*uy_j(3)) - & |
827 |
|
(ri4 - rcuti4)*(qzz_j*(6.0_dp*cz_j*uz_j(3)) - & |
828 |
|
qzz_j*2.0_dp*(zhat - rcuti*d(3))) ) |
829 |
|
|
830 |
< |
dudux_j(1) = dudux_j(1) + pref * (ri3*(qxx_j*6.0_dp*cx_j*xhat) - & |
830 |
> |
dudux_j(1) = dudux_j(1) + sw*pref*(ri3*(qxx_j*6.0_dp*cx_j*xhat) -& |
831 |
|
rcuti4*(qxx_j*6.0_dp*cx_j*d(1))) |
832 |
< |
dudux_j(2) = dudux_j(2) + pref * (ri3*(qxx_j*6.0_dp*cx_j*yhat) - & |
832 |
> |
dudux_j(2) = dudux_j(2) + sw*pref*(ri3*(qxx_j*6.0_dp*cx_j*yhat) -& |
833 |
|
rcuti4*(qxx_j*6.0_dp*cx_j*d(2))) |
834 |
< |
dudux_j(3) = dudux_j(3) + pref * (ri3*(qxx_j*6.0_dp*cx_j*zhat) - & |
834 |
> |
dudux_j(3) = dudux_j(3) + sw*pref*(ri3*(qxx_j*6.0_dp*cx_j*zhat) -& |
835 |
|
rcuti4*(qxx_j*6.0_dp*cx_j*d(3))) |
836 |
|
|
837 |
< |
duduy_j(1) = duduy_j(1) + pref * (ri3*(qyy_j*6.0_dp*cy_j*xhat) - & |
837 |
> |
duduy_j(1) = duduy_j(1) + sw*pref*(ri3*(qyy_j*6.0_dp*cy_j*xhat) -& |
838 |
|
rcuti4*(qyy_j*6.0_dp*cx_j*d(1))) |
839 |
< |
duduy_j(2) = duduy_j(2) + pref * (ri3*(qyy_j*6.0_dp*cy_j*yhat) - & |
839 |
> |
duduy_j(2) = duduy_j(2) + sw*pref*(ri3*(qyy_j*6.0_dp*cy_j*yhat) -& |
840 |
|
rcuti4*(qyy_j*6.0_dp*cx_j*d(2))) |
841 |
< |
duduy_j(3) = duduy_j(3) + pref * (ri3*(qyy_j*6.0_dp*cy_j*zhat) - & |
841 |
> |
duduy_j(3) = duduy_j(3) + sw*pref*(ri3*(qyy_j*6.0_dp*cy_j*zhat) -& |
842 |
|
rcuti4*(qyy_j*6.0_dp*cx_j*d(3))) |
843 |
|
|
844 |
< |
duduz_j(1) = duduz_j(1) + pref * (ri3*(qzz_j*6.0_dp*cz_j*xhat) - & |
844 |
> |
duduz_j(1) = duduz_j(1) + sw*pref*(ri3*(qzz_j*6.0_dp*cz_j*xhat) -& |
845 |
|
rcuti4*(qzz_j*6.0_dp*cx_j*d(1))) |
846 |
< |
duduz_j(2) = duduz_j(2) + pref * (ri3*(qzz_j*6.0_dp*cz_j*yhat) - & |
846 |
> |
duduz_j(2) = duduz_j(2) + sw*pref*(ri3*(qzz_j*6.0_dp*cz_j*yhat) -& |
847 |
|
rcuti4*(qzz_j*6.0_dp*cx_j*d(2))) |
848 |
< |
duduz_j(3) = duduz_j(3) + pref * (ri3*(qzz_j*6.0_dp*cz_j*zhat) - & |
848 |
> |
duduz_j(3) = duduz_j(3) + sw*pref*(ri3*(qzz_j*6.0_dp*cz_j*zhat) -& |
849 |
|
rcuti4*(qzz_j*6.0_dp*cx_j*d(3))) |
850 |
|
|
851 |
|
else |
852 |
+ |
pref = pre14 * q_i / 3.0_dp |
853 |
|
vterm = pref * ri3 * (qxx_j * (3.0_dp*cx2 - 1.0_dp) + & |
854 |
|
qyy_j * (3.0_dp*cy2 - 1.0_dp) + & |
855 |
|
qzz_j * (3.0_dp*cz2 - 1.0_dp)) |
856 |
< |
vpair = vpair + swi * vterm |
857 |
< |
epot = epot + vterm |
856 |
> |
vpair = vpair + vterm |
857 |
> |
epot = epot + sw*vterm |
858 |
|
|
859 |
< |
dudx = dudx - 5.0_dp*vterm*riji*xhat + pref * ri4 * ( & |
859 |
> |
dudx = dudx - 5.0_dp*sw*vterm*riji*xhat + sw*pref * ri4 * ( & |
860 |
|
qxx_j*(6.0_dp*cx_j*ux_j(1) - 2.0_dp*xhat) + & |
861 |
|
qyy_j*(6.0_dp*cy_j*uy_j(1) - 2.0_dp*xhat) + & |
862 |
|
qzz_j*(6.0_dp*cz_j*uz_j(1) - 2.0_dp*xhat) ) |
863 |
< |
dudy = dudy - 5.0_dp*vterm*riji*yhat + pref * ri4 * ( & |
863 |
> |
dudy = dudy - 5.0_dp*sw*vterm*riji*yhat + sw*pref * ri4 * ( & |
864 |
|
qxx_j*(6.0_dp*cx_j*ux_j(2) - 2.0_dp*yhat) + & |
865 |
|
qyy_j*(6.0_dp*cy_j*uy_j(2) - 2.0_dp*yhat) + & |
866 |
|
qzz_j*(6.0_dp*cz_j*uz_j(2) - 2.0_dp*yhat) ) |
867 |
< |
dudz = dudz - 5.0_dp*vterm*riji*zhat + pref * ri4 * ( & |
867 |
> |
dudz = dudz - 5.0_dp*sw*vterm*riji*zhat + sw*pref * ri4 * ( & |
868 |
|
qxx_j*(6.0_dp*cx_j*ux_j(3) - 2.0_dp*zhat) + & |
869 |
|
qyy_j*(6.0_dp*cy_j*uy_j(3) - 2.0_dp*zhat) + & |
870 |
|
qzz_j*(6.0_dp*cz_j*uz_j(3) - 2.0_dp*zhat) ) |
871 |
|
|
872 |
< |
dudux_j(1) = dudux_j(1) + pref * ri3*(qxx_j*6.0_dp*cx_j*xhat) |
873 |
< |
dudux_j(2) = dudux_j(2) + pref * ri3*(qxx_j*6.0_dp*cx_j*yhat) |
874 |
< |
dudux_j(3) = dudux_j(3) + pref * ri3*(qxx_j*6.0_dp*cx_j*zhat) |
872 |
> |
dudux_j(1) = dudux_j(1) + sw*pref * ri3*(qxx_j*6.0_dp*cx_j*xhat) |
873 |
> |
dudux_j(2) = dudux_j(2) + sw*pref * ri3*(qxx_j*6.0_dp*cx_j*yhat) |
874 |
> |
dudux_j(3) = dudux_j(3) + sw*pref * ri3*(qxx_j*6.0_dp*cx_j*zhat) |
875 |
|
|
876 |
< |
duduy_j(1) = duduy_j(1) + pref * ri3*(qyy_j*6.0_dp*cy_j*xhat) |
877 |
< |
duduy_j(2) = duduy_j(2) + pref * ri3*(qyy_j*6.0_dp*cy_j*yhat) |
878 |
< |
duduy_j(3) = duduy_j(3) + pref * ri3*(qyy_j*6.0_dp*cy_j*zhat) |
876 |
> |
duduy_j(1) = duduy_j(1) + sw*pref * ri3*(qyy_j*6.0_dp*cy_j*xhat) |
877 |
> |
duduy_j(2) = duduy_j(2) + sw*pref * ri3*(qyy_j*6.0_dp*cy_j*yhat) |
878 |
> |
duduy_j(3) = duduy_j(3) + sw*pref * ri3*(qyy_j*6.0_dp*cy_j*zhat) |
879 |
|
|
880 |
< |
duduz_j(1) = duduz_j(1) + pref * ri3*(qzz_j*6.0_dp*cz_j*xhat) |
881 |
< |
duduz_j(2) = duduz_j(2) + pref * ri3*(qzz_j*6.0_dp*cz_j*yhat) |
882 |
< |
duduz_j(3) = duduz_j(3) + pref * ri3*(qzz_j*6.0_dp*cz_j*zhat) |
880 |
> |
duduz_j(1) = duduz_j(1) + sw*pref * ri3*(qzz_j*6.0_dp*cz_j*xhat) |
881 |
> |
duduz_j(2) = duduz_j(2) + sw*pref * ri3*(qzz_j*6.0_dp*cz_j*yhat) |
882 |
> |
duduz_j(3) = duduz_j(3) + sw*pref * ri3*(qzz_j*6.0_dp*cz_j*zhat) |
883 |
|
|
884 |
|
endif |
885 |
|
endif |
888 |
|
if (i_is_Dipole) then |
889 |
|
|
890 |
|
if (j_is_Charge) then |
891 |
< |
|
892 |
< |
pref = sw * pre12 * q_j * mu_i |
893 |
< |
|
894 |
< |
if (summationMethod .eq. 1) then |
891 |
> |
|
892 |
> |
pref = pre12 * q_j * mu_i |
893 |
> |
|
894 |
> |
if (summationMethod .eq. UNDAMPED_WOLF) then |
895 |
|
ri2 = riji * riji |
896 |
|
ri3 = ri2 * riji |
897 |
|
|
898 |
+ |
pref = pre12 * q_j * mu_i |
899 |
|
vterm = pref * ct_i * (ri2 - rcuti2) |
900 |
< |
vpair = vpair + swi * vterm |
901 |
< |
epot = epot + vterm |
900 |
> |
vpair = vpair + vterm |
901 |
> |
epot = epot + sw*vterm |
902 |
|
|
903 |
|
!! this has a + sign in the () because the rij vector is |
904 |
|
!! r_j - r_i and the charge-dipole potential takes the origin |
905 |
|
!! as the point dipole, which is atom j in this case. |
906 |
|
|
907 |
< |
dudx = dudx + pref * ( ri3*( uz_i(1) - 3.0d0*ct_i*xhat) & |
907 |
> |
dudx = dudx + sw*pref * ( ri3*( uz_i(1) - 3.0d0*ct_i*xhat) & |
908 |
|
- rcuti3*( uz_i(1) - 3.0d0*ct_i*d(1)*rcuti ) ) |
909 |
< |
dudy = dudy + pref * ( ri3*( uz_i(2) - 3.0d0*ct_i*yhat) & |
909 |
> |
dudy = dudy + sw*pref * ( ri3*( uz_i(2) - 3.0d0*ct_i*yhat) & |
910 |
|
- rcuti3*( uz_i(2) - 3.0d0*ct_i*d(2)*rcuti ) ) |
911 |
< |
dudz = dudz + pref * ( ri3*( uz_i(3) - 3.0d0*ct_i*zhat) & |
911 |
> |
dudz = dudz + sw*pref * ( ri3*( uz_i(3) - 3.0d0*ct_i*zhat) & |
912 |
|
- rcuti3*( uz_i(3) - 3.0d0*ct_i*d(3)*rcuti ) ) |
913 |
|
|
914 |
< |
duduz_i(1) = duduz_i(1) - pref*( ri2*xhat - d(1)*rcuti3 ) |
915 |
< |
duduz_i(2) = duduz_i(2) - pref*( ri2*yhat - d(2)*rcuti3 ) |
916 |
< |
duduz_i(3) = duduz_i(3) - pref*( ri2*zhat - d(3)*rcuti3 ) |
914 |
> |
duduz_i(1) = duduz_i(1) - sw*pref*( ri2*xhat - d(1)*rcuti3 ) |
915 |
> |
duduz_i(2) = duduz_i(2) - sw*pref*( ri2*yhat - d(2)*rcuti3 ) |
916 |
> |
duduz_i(3) = duduz_i(3) - sw*pref*( ri2*zhat - d(3)*rcuti3 ) |
917 |
|
|
918 |
+ |
elseif (summationMethod .eq. REACTION_FIELD) then |
919 |
+ |
ri2 = ri * ri |
920 |
+ |
ri3 = ri2 * ri |
921 |
+ |
|
922 |
+ |
pref = pre12 * q_j * mu_i |
923 |
+ |
vterm = pref * ct_i * ( ri2 - preRF*rij ) |
924 |
+ |
vpair = vpair + vterm |
925 |
+ |
epot = epot + sw*vterm |
926 |
+ |
|
927 |
+ |
dudx = dudx + sw*pref * ri3 * ( uz_i(1) - 3.0d0*ct_i*xhat - & |
928 |
+ |
preRF*uz_i(1) ) |
929 |
+ |
dudy = dudy + sw*pref * ri3 * ( uz_i(2) - 3.0d0*ct_i*yhat - & |
930 |
+ |
preRF*uz_i(2) ) |
931 |
+ |
dudz = dudz + sw*pref * ri3 * ( uz_i(3) - 3.0d0*ct_i*zhat - & |
932 |
+ |
preRF*uz_i(3) ) |
933 |
+ |
|
934 |
+ |
duduz_i(1) = duduz_i(1) + sw*pref * xhat * ( ri2 - preRF*rij ) |
935 |
+ |
duduz_i(2) = duduz_i(2) + sw*pref * yhat * ( ri2 - preRF*rij ) |
936 |
+ |
duduz_i(3) = duduz_i(3) + sw*pref * zhat * ( ri2 - preRF*rij ) |
937 |
+ |
|
938 |
|
else |
939 |
|
if (i_is_SplitDipole) then |
940 |
|
BigR = sqrt(r2 + 0.25_dp * d_i * d_i) |
948 |
|
ri2 = ri * ri |
949 |
|
ri3 = ri2 * ri |
950 |
|
sc2 = scale * scale |
951 |
< |
|
951 |
> |
|
952 |
> |
pref = pre12 * q_j * mu_i |
953 |
|
vterm = pref * ct_i * ri2 * scale |
954 |
< |
vpair = vpair + swi * vterm |
955 |
< |
epot = epot + vterm |
954 |
> |
vpair = vpair + vterm |
955 |
> |
epot = epot + sw*vterm |
956 |
|
|
957 |
< |
dudx = dudx + pref * ri3 * ( uz_i(1) - 3.0d0 * ct_i * xhat*sc2) |
958 |
< |
dudy = dudy + pref * ri3 * ( uz_i(2) - 3.0d0 * ct_i * yhat*sc2) |
959 |
< |
dudz = dudz + pref * ri3 * ( uz_i(3) - 3.0d0 * ct_i * zhat*sc2) |
957 |
> |
dudx = dudx + sw*pref * ri3 * ( uz_i(1) - 3.0d0 * ct_i * xhat*sc2) |
958 |
> |
dudy = dudy + sw*pref * ri3 * ( uz_i(2) - 3.0d0 * ct_i * yhat*sc2) |
959 |
> |
dudz = dudz + sw*pref * ri3 * ( uz_i(3) - 3.0d0 * ct_i * zhat*sc2) |
960 |
|
|
961 |
< |
duduz_i(1) = duduz_i(1) + pref * ri2 * xhat * scale |
962 |
< |
duduz_i(2) = duduz_i(2) + pref * ri2 * yhat * scale |
963 |
< |
duduz_i(3) = duduz_i(3) + pref * ri2 * zhat * scale |
961 |
> |
duduz_i(1) = duduz_i(1) + sw*pref * ri2 * xhat * scale |
962 |
> |
duduz_i(2) = duduz_i(2) + sw*pref * ri2 * yhat * scale |
963 |
> |
duduz_i(3) = duduz_i(3) + sw*pref * ri2 * zhat * scale |
964 |
|
endif |
965 |
|
endif |
966 |
< |
|
966 |
> |
|
967 |
|
if (j_is_Dipole) then |
968 |
|
|
969 |
< |
pref = sw * pre22 * mu_i * mu_j |
864 |
< |
|
865 |
< |
if (summationMethod .eq. 1) then |
969 |
> |
if (summationMethod .eq. UNDAMPED_WOLF) then |
970 |
|
ri2 = riji * riji |
971 |
|
ri3 = ri2 * riji |
972 |
|
ri4 = ri2 * ri2 |
973 |
|
|
974 |
+ |
pref = pre22 * mu_i * mu_j |
975 |
|
vterm = pref * (ri3 - rcuti3) * (ct_ij - 3.0d0 * ct_i * ct_j) |
976 |
< |
vpair = vpair + swi * vterm |
977 |
< |
epot = epot + vterm |
976 |
> |
vpair = vpair + vterm |
977 |
> |
epot = epot + sw*vterm |
978 |
|
|
979 |
|
a1 = 5.0d0 * ct_i * ct_j - ct_ij |
980 |
|
|
981 |
< |
dudx = dudx + pref*3.0d0*ri4 & |
982 |
< |
*(a1*xhat-ct_i*uz_j(1)-ct_j*uz_i(1)) - & |
983 |
< |
pref*3.0d0*rcuti4*(a1*rcuti*d(1)-ct_i*uz_j(1)-ct_j*uz_i(1)) |
984 |
< |
dudy = dudy + pref*3.0d0*ri4 & |
985 |
< |
*(a1*yhat-ct_i*uz_j(2)-ct_j*uz_i(2)) - & |
986 |
< |
pref*3.0d0*rcuti4*(a1*rcuti*d(2)-ct_i*uz_j(2)-ct_j*uz_i(2)) |
987 |
< |
dudz = dudz + pref*3.0d0*ri4 & |
988 |
< |
*(a1*zhat-ct_i*uz_j(3)-ct_j*uz_i(3)) - & |
989 |
< |
pref*3.0d0*rcuti4*(a1*rcuti*d(3)-ct_i*uz_j(3)-ct_j*uz_i(3)) |
981 |
> |
dudx = dudx + sw*pref*3.0d0*ri4 & |
982 |
> |
* (a1*xhat-ct_i*uz_j(1)-ct_j*uz_i(1)) & |
983 |
> |
- sw*pref*3.0d0*rcuti4 & |
984 |
> |
* (a1*rcuti*d(1)-ct_i*uz_j(1)-ct_j*uz_i(1)) |
985 |
> |
dudy = dudy + sw*pref*3.0d0*ri4 & |
986 |
> |
* (a1*yhat-ct_i*uz_j(2)-ct_j*uz_i(2)) & |
987 |
> |
- sw*pref*3.0d0*rcuti4 & |
988 |
> |
* (a1*rcuti*d(2)-ct_i*uz_j(2)-ct_j*uz_i(2)) |
989 |
> |
dudz = dudz + sw*pref*3.0d0*ri4 & |
990 |
> |
* (a1*zhat-ct_i*uz_j(3)-ct_j*uz_i(3)) & |
991 |
> |
- sw*pref*3.0d0*rcuti4 & |
992 |
> |
* (a1*rcuti*d(3)-ct_i*uz_j(3)-ct_j*uz_i(3)) |
993 |
|
|
994 |
< |
duduz_i(1) = duduz_i(1) + pref*(ri3*(uz_j(1) - 3.0d0*ct_j*xhat) & |
994 |
> |
duduz_i(1) = duduz_i(1) + sw*pref*(ri3*(uz_j(1)-3.0d0*ct_j*xhat) & |
995 |
|
- rcuti3*(uz_j(1) - 3.0d0*ct_j*d(1)*rcuti)) |
996 |
< |
duduz_i(2) = duduz_i(2) + pref*(ri3*(uz_j(2) - 3.0d0*ct_j*yhat) & |
996 |
> |
duduz_i(2) = duduz_i(2) + sw*pref*(ri3*(uz_j(2)-3.0d0*ct_j*yhat) & |
997 |
|
- rcuti3*(uz_j(2) - 3.0d0*ct_j*d(2)*rcuti)) |
998 |
< |
duduz_i(3) = duduz_i(3) + pref*(ri3*(uz_j(3) - 3.0d0*ct_j*zhat) & |
998 |
> |
duduz_i(3) = duduz_i(3) + sw*pref*(ri3*(uz_j(3)-3.0d0*ct_j*zhat) & |
999 |
|
- rcuti3*(uz_j(3) - 3.0d0*ct_j*d(3)*rcuti)) |
1000 |
< |
duduz_j(1) = duduz_j(1) + pref*(ri3*(uz_i(1) - 3.0d0*ct_i*xhat) & |
1000 |
> |
duduz_j(1) = duduz_j(1) + sw*pref*(ri3*(uz_i(1)-3.0d0*ct_i*xhat) & |
1001 |
|
- rcuti3*(uz_i(1) - 3.0d0*ct_i*d(1)*rcuti)) |
1002 |
< |
duduz_j(2) = duduz_j(2) + pref*(ri3*(uz_i(2) - 3.0d0*ct_i*yhat) & |
1002 |
> |
duduz_j(2) = duduz_j(2) + sw*pref*(ri3*(uz_i(2)-3.0d0*ct_i*yhat) & |
1003 |
|
- rcuti3*(uz_i(2) - 3.0d0*ct_i*d(2)*rcuti)) |
1004 |
< |
duduz_j(3) = duduz_j(3) + pref*(ri3*(uz_i(3) - 3.0d0*ct_i*zhat) & |
1004 |
> |
duduz_j(3) = duduz_j(3) + sw*pref*(ri3*(uz_i(3)-3.0d0*ct_i*zhat) & |
1005 |
|
- rcuti3*(uz_i(3) - 3.0d0*ct_i*d(3)*rcuti)) |
1006 |
< |
else |
1006 |
> |
|
1007 |
> |
elseif (summationMethod .eq. REACTION_FIELD) then |
1008 |
> |
ct_ij = uz_i(1)*uz_j(1) + uz_i(2)*uz_j(2) + uz_i(3)*uz_j(3) |
1009 |
> |
|
1010 |
> |
ri2 = riji * riji |
1011 |
> |
ri3 = ri2 * riji |
1012 |
> |
ri4 = ri2 * ri2 |
1013 |
> |
|
1014 |
> |
pref = pre22 * mu_i * mu_j |
1015 |
> |
|
1016 |
> |
vterm = pref*( ri3*(ct_ij - 3.0d0 * ct_i * ct_j) - & |
1017 |
> |
preRF2*ct_ij ) |
1018 |
> |
vpair = vpair + vterm |
1019 |
> |
epot = epot + sw*vterm |
1020 |
|
|
1021 |
+ |
a1 = 5.0d0 * ct_i * ct_j - ct_ij |
1022 |
+ |
|
1023 |
+ |
dudx = dudx + sw*pref*3.0d0*ri4 & |
1024 |
+ |
* (a1*xhat-ct_i*uz_j(1)-ct_j*uz_i(1)) |
1025 |
+ |
dudy = dudy + sw*pref*3.0d0*ri4 & |
1026 |
+ |
* (a1*yhat-ct_i*uz_j(2)-ct_j*uz_i(2)) |
1027 |
+ |
dudz = dudz + sw*pref*3.0d0*ri4 & |
1028 |
+ |
* (a1*zhat-ct_i*uz_j(3)-ct_j*uz_i(3)) |
1029 |
+ |
|
1030 |
+ |
duduz_i(1) = duduz_i(1) + sw*pref*(ri3*(uz_j(1)-3.0d0*ct_j*xhat) & |
1031 |
+ |
- preRF2*uz_j(1)) |
1032 |
+ |
duduz_i(2) = duduz_i(2) + sw*pref*(ri3*(uz_j(2)-3.0d0*ct_j*yhat) & |
1033 |
+ |
- preRF2*uz_j(2)) |
1034 |
+ |
duduz_i(3) = duduz_i(3) + sw*pref*(ri3*(uz_j(3)-3.0d0*ct_j*zhat) & |
1035 |
+ |
- preRF2*uz_j(3)) |
1036 |
+ |
duduz_j(1) = duduz_j(1) + sw*pref*(ri3*(uz_i(1)-3.0d0*ct_i*xhat) & |
1037 |
+ |
- preRF2*uz_i(1)) |
1038 |
+ |
duduz_j(2) = duduz_j(2) + sw*pref*(ri3*(uz_i(2)-3.0d0*ct_i*yhat) & |
1039 |
+ |
- preRF2*uz_i(2)) |
1040 |
+ |
duduz_j(3) = duduz_j(3) + sw*pref*(ri3*(uz_i(3)-3.0d0*ct_i*zhat) & |
1041 |
+ |
- preRF2*uz_i(3)) |
1042 |
+ |
|
1043 |
+ |
else |
1044 |
|
if (i_is_SplitDipole) then |
1045 |
|
if (j_is_SplitDipole) then |
1046 |
|
BigR = sqrt(r2 + 0.25_dp * d_i * d_i + 0.25_dp * d_j * d_j) |
1067 |
|
ri4 = ri2 * ri2 |
1068 |
|
sc2 = scale * scale |
1069 |
|
|
1070 |
+ |
pref = pre22 * mu_i * mu_j |
1071 |
|
vterm = pref * ri3 * (ct_ij - 3.0d0 * ct_i * ct_j * sc2) |
1072 |
< |
vpair = vpair + swi * vterm |
1073 |
< |
epot = epot + vterm |
1072 |
> |
vpair = vpair + vterm |
1073 |
> |
epot = epot + sw*vterm |
1074 |
|
|
1075 |
|
a1 = 5.0d0 * ct_i * ct_j * sc2 - ct_ij |
1076 |
|
|
1077 |
< |
dudx = dudx + pref*3.0d0*ri4*scale & |
1078 |
< |
*(a1*xhat-ct_i*uz_j(1)-ct_j*uz_i(1)) |
1079 |
< |
dudy = dudy + pref*3.0d0*ri4*scale & |
1080 |
< |
*(a1*yhat-ct_i*uz_j(2)-ct_j*uz_i(2)) |
1081 |
< |
dudz = dudz + pref*3.0d0*ri4*scale & |
1082 |
< |
*(a1*zhat-ct_i*uz_j(3)-ct_j*uz_i(3)) |
1077 |
> |
dudx = dudx + sw*pref*3.0d0*ri4*scale & |
1078 |
> |
*(a1*xhat-ct_i*uz_j(1)-ct_j*uz_i(1)) |
1079 |
> |
dudy = dudy + sw*pref*3.0d0*ri4*scale & |
1080 |
> |
*(a1*yhat-ct_i*uz_j(2)-ct_j*uz_i(2)) |
1081 |
> |
dudz = dudz + sw*pref*3.0d0*ri4*scale & |
1082 |
> |
*(a1*zhat-ct_i*uz_j(3)-ct_j*uz_i(3)) |
1083 |
|
|
1084 |
< |
duduz_i(1) = duduz_i(1) + pref*ri3 & |
1085 |
< |
*(uz_j(1) - 3.0d0*ct_j*xhat*sc2) |
1086 |
< |
duduz_i(2) = duduz_i(2) + pref*ri3 & |
1087 |
< |
*(uz_j(2) - 3.0d0*ct_j*yhat*sc2) |
1088 |
< |
duduz_i(3) = duduz_i(3) + pref*ri3 & |
1089 |
< |
*(uz_j(3) - 3.0d0*ct_j*zhat*sc2) |
1084 |
> |
duduz_i(1) = duduz_i(1) + sw*pref*ri3 & |
1085 |
> |
*(uz_j(1) - 3.0d0*ct_j*xhat*sc2) |
1086 |
> |
duduz_i(2) = duduz_i(2) + sw*pref*ri3 & |
1087 |
> |
*(uz_j(2) - 3.0d0*ct_j*yhat*sc2) |
1088 |
> |
duduz_i(3) = duduz_i(3) + sw*pref*ri3 & |
1089 |
> |
*(uz_j(3) - 3.0d0*ct_j*zhat*sc2) |
1090 |
|
|
1091 |
< |
duduz_j(1) = duduz_j(1) + pref*ri3 & |
1092 |
< |
*(uz_i(1) - 3.0d0*ct_i*xhat*sc2) |
1093 |
< |
duduz_j(2) = duduz_j(2) + pref*ri3 & |
1094 |
< |
*(uz_i(2) - 3.0d0*ct_i*yhat*sc2) |
1095 |
< |
duduz_j(3) = duduz_j(3) + pref*ri3 & |
1096 |
< |
*(uz_i(3) - 3.0d0*ct_i*zhat*sc2) |
1091 |
> |
duduz_j(1) = duduz_j(1) + sw*pref*ri3 & |
1092 |
> |
*(uz_i(1) - 3.0d0*ct_i*xhat*sc2) |
1093 |
> |
duduz_j(2) = duduz_j(2) + sw*pref*ri3 & |
1094 |
> |
*(uz_i(2) - 3.0d0*ct_i*yhat*sc2) |
1095 |
> |
duduz_j(3) = duduz_j(3) + sw*pref*ri3 & |
1096 |
> |
*(uz_i(3) - 3.0d0*ct_i*zhat*sc2) |
1097 |
|
endif |
1098 |
|
endif |
1099 |
|
endif |
1108 |
|
cy2 = cy_i * cy_i |
1109 |
|
cz2 = cz_i * cz_i |
1110 |
|
|
1111 |
< |
pref = sw * pre14 * q_j / 3.0_dp |
1112 |
< |
|
968 |
< |
if (summationMethod .eq. 1) then |
1111 |
> |
if (summationMethod .eq. UNDAMPED_WOLF) then |
1112 |
> |
pref = pre14 * q_j / 3.0_dp |
1113 |
|
vterm1 = pref * ri3*( qxx_i * (3.0_dp*cx2 - 1.0_dp) + & |
1114 |
|
qyy_i * (3.0_dp*cy2 - 1.0_dp) + & |
1115 |
|
qzz_i * (3.0_dp*cz2 - 1.0_dp) ) |
1116 |
|
vterm2 = pref * rcuti3*( qxx_i * (3.0_dp*cx2 - 1.0_dp) + & |
1117 |
|
qyy_i * (3.0_dp*cy2 - 1.0_dp) + & |
1118 |
|
qzz_i * (3.0_dp*cz2 - 1.0_dp) ) |
1119 |
< |
vpair = vpair + swi * ( vterm1 - vterm2 ) |
1120 |
< |
epot = epot + ( vterm1 - vterm2 ) |
1119 |
> |
vpair = vpair + ( vterm1 - vterm2 ) |
1120 |
> |
epot = epot + sw*( vterm1 - vterm2 ) |
1121 |
|
|
1122 |
< |
dudx = dudx - (5.0_dp*(vterm1*riji*xhat - vterm2*rcuti2*d(1))) + & |
1123 |
< |
pref * ( (ri4 - rcuti4)*(qxx_i*(6.0_dp*cx_i*ux_i(1)) - & |
1122 |
> |
dudx = dudx - sw*(5.0_dp*(vterm1*riji*xhat-vterm2*rcuti2*d(1))) +& |
1123 |
> |
sw*pref * ( (ri4 - rcuti4)*(qxx_i*(6.0_dp*cx_i*ux_i(1)) - & |
1124 |
|
qxx_i*2.0_dp*(xhat - rcuti*d(1))) + & |
1125 |
|
(ri4 - rcuti4)*(qyy_i*(6.0_dp*cy_i*uy_i(1)) - & |
1126 |
|
qyy_i*2.0_dp*(xhat - rcuti*d(1))) + & |
1127 |
|
(ri4 - rcuti4)*(qzz_i*(6.0_dp*cz_i*uz_i(1)) - & |
1128 |
|
qzz_i*2.0_dp*(xhat - rcuti*d(1))) ) |
1129 |
< |
dudy = dudy - (5.0_dp*(vterm1*riji*yhat - vterm2*rcuti2*d(2))) + & |
1130 |
< |
pref * ( (ri4 - rcuti4)*(qxx_i*(6.0_dp*cx_i*ux_i(2)) - & |
1129 |
> |
dudy = dudy - sw*(5.0_dp*(vterm1*riji*yhat-vterm2*rcuti2*d(2))) +& |
1130 |
> |
sw*pref * ( (ri4 - rcuti4)*(qxx_i*(6.0_dp*cx_i*ux_i(2)) - & |
1131 |
|
qxx_i*2.0_dp*(yhat - rcuti*d(2))) + & |
1132 |
|
(ri4 - rcuti4)*(qyy_i*(6.0_dp*cy_i*uy_i(2)) - & |
1133 |
|
qyy_i*2.0_dp*(yhat - rcuti*d(2))) + & |
1134 |
|
(ri4 - rcuti4)*(qzz_i*(6.0_dp*cz_i*uz_i(2)) - & |
1135 |
|
qzz_i*2.0_dp*(yhat - rcuti*d(2))) ) |
1136 |
< |
dudz = dudz - (5.0_dp*(vterm1*riji*zhat - vterm2*rcuti2*d(3))) + & |
1137 |
< |
pref * ( (ri4 - rcuti4)*(qxx_i*(6.0_dp*cx_i*ux_i(3)) - & |
1136 |
> |
dudz = dudz - sw*(5.0_dp*(vterm1*riji*zhat-vterm2*rcuti2*d(3))) +& |
1137 |
> |
sw*pref * ( (ri4 - rcuti4)*(qxx_i*(6.0_dp*cx_i*ux_i(3)) - & |
1138 |
|
qxx_i*2.0_dp*(zhat - rcuti*d(3))) + & |
1139 |
|
(ri4 - rcuti4)*(qyy_i*(6.0_dp*cy_i*uy_i(3)) - & |
1140 |
|
qyy_i*2.0_dp*(zhat - rcuti*d(3))) + & |
1141 |
|
(ri4 - rcuti4)*(qzz_i*(6.0_dp*cz_i*uz_i(3)) - & |
1142 |
|
qzz_i*2.0_dp*(zhat - rcuti*d(3))) ) |
1143 |
|
|
1144 |
< |
dudux_i(1) = dudux_i(1) + pref * (ri3*(qxx_i*6.0_dp*cx_i*xhat) - & |
1144 |
> |
dudux_i(1) = dudux_i(1) + sw*pref*(ri3*(qxx_i*6.0_dp*cx_i*xhat) -& |
1145 |
|
rcuti4*(qxx_i*6.0_dp*cx_i*d(1))) |
1146 |
< |
dudux_i(2) = dudux_i(2) + pref * (ri3*(qxx_i*6.0_dp*cx_i*yhat) - & |
1146 |
> |
dudux_i(2) = dudux_i(2) + sw*pref*(ri3*(qxx_i*6.0_dp*cx_i*yhat) -& |
1147 |
|
rcuti4*(qxx_i*6.0_dp*cx_i*d(2))) |
1148 |
< |
dudux_i(3) = dudux_i(3) + pref * (ri3*(qxx_i*6.0_dp*cx_i*zhat) - & |
1148 |
> |
dudux_i(3) = dudux_i(3) + sw*pref*(ri3*(qxx_i*6.0_dp*cx_i*zhat) -& |
1149 |
|
rcuti4*(qxx_i*6.0_dp*cx_i*d(3))) |
1150 |
|
|
1151 |
< |
duduy_i(1) = duduy_i(1) + pref * (ri3*(qyy_i*6.0_dp*cy_i*xhat) - & |
1151 |
> |
duduy_i(1) = duduy_i(1) + sw*pref*(ri3*(qyy_i*6.0_dp*cy_i*xhat) -& |
1152 |
|
rcuti4*(qyy_i*6.0_dp*cx_i*d(1))) |
1153 |
< |
duduy_i(2) = duduy_i(2) + pref * (ri3*(qyy_i*6.0_dp*cy_i*yhat) - & |
1153 |
> |
duduy_i(2) = duduy_i(2) + sw*pref*(ri3*(qyy_i*6.0_dp*cy_i*yhat) -& |
1154 |
|
rcuti4*(qyy_i*6.0_dp*cx_i*d(2))) |
1155 |
< |
duduy_i(3) = duduy_i(3) + pref * (ri3*(qyy_i*6.0_dp*cy_i*zhat) - & |
1155 |
> |
duduy_i(3) = duduy_i(3) + sw*pref*(ri3*(qyy_i*6.0_dp*cy_i*zhat) -& |
1156 |
|
rcuti4*(qyy_i*6.0_dp*cx_i*d(3))) |
1157 |
|
|
1158 |
< |
duduz_i(1) = duduz_i(1) + pref * (ri3*(qzz_i*6.0_dp*cz_i*xhat) - & |
1158 |
> |
duduz_i(1) = duduz_i(1) + sw*pref*(ri3*(qzz_i*6.0_dp*cz_i*xhat) -& |
1159 |
|
rcuti4*(qzz_i*6.0_dp*cx_i*d(1))) |
1160 |
< |
duduz_i(2) = duduz_i(2) + pref * (ri3*(qzz_i*6.0_dp*cz_i*yhat) - & |
1160 |
> |
duduz_i(2) = duduz_i(2) + sw*pref*(ri3*(qzz_i*6.0_dp*cz_i*yhat) -& |
1161 |
|
rcuti4*(qzz_i*6.0_dp*cx_i*d(2))) |
1162 |
< |
duduz_i(3) = duduz_i(3) + pref * (ri3*(qzz_i*6.0_dp*cz_i*zhat) - & |
1162 |
> |
duduz_i(3) = duduz_i(3) + sw*pref*(ri3*(qzz_i*6.0_dp*cz_i*zhat) -& |
1163 |
|
rcuti4*(qzz_i*6.0_dp*cx_i*d(3))) |
1164 |
|
|
1165 |
|
else |
1166 |
+ |
pref = pre14 * q_j / 3.0_dp |
1167 |
|
vterm = pref * ri3 * (qxx_i * (3.0_dp*cx2 - 1.0_dp) + & |
1168 |
|
qyy_i * (3.0_dp*cy2 - 1.0_dp) + & |
1169 |
|
qzz_i * (3.0_dp*cz2 - 1.0_dp)) |
1170 |
< |
vpair = vpair + swi * vterm |
1171 |
< |
epot = epot + vterm |
1170 |
> |
vpair = vpair + vterm |
1171 |
> |
epot = epot + sw*vterm |
1172 |
|
|
1173 |
< |
dudx = dudx - 5.0_dp*vterm*riji*xhat + pref * ri4 * ( & |
1173 |
> |
dudx = dudx - 5.0_dp*sw*vterm*riji*xhat + sw*pref*ri4 * ( & |
1174 |
|
qxx_i*(6.0_dp*cx_i*ux_i(1) - 2.0_dp*xhat) + & |
1175 |
|
qyy_i*(6.0_dp*cy_i*uy_i(1) - 2.0_dp*xhat) + & |
1176 |
|
qzz_i*(6.0_dp*cz_i*uz_i(1) - 2.0_dp*xhat) ) |
1177 |
< |
dudy = dudy - 5.0_dp*vterm*riji*yhat + pref * ri4 * ( & |
1177 |
> |
dudy = dudy - 5.0_dp*sw*vterm*riji*yhat + sw*pref*ri4 * ( & |
1178 |
|
qxx_i*(6.0_dp*cx_i*ux_i(2) - 2.0_dp*yhat) + & |
1179 |
|
qyy_i*(6.0_dp*cy_i*uy_i(2) - 2.0_dp*yhat) + & |
1180 |
|
qzz_i*(6.0_dp*cz_i*uz_i(2) - 2.0_dp*yhat) ) |
1181 |
< |
dudz = dudz - 5.0_dp*vterm*riji*zhat + pref * ri4 * ( & |
1181 |
> |
dudz = dudz - 5.0_dp*sw*vterm*riji*zhat + sw*pref*ri4 * ( & |
1182 |
|
qxx_i*(6.0_dp*cx_i*ux_i(3) - 2.0_dp*zhat) + & |
1183 |
|
qyy_i*(6.0_dp*cy_i*uy_i(3) - 2.0_dp*zhat) + & |
1184 |
|
qzz_i*(6.0_dp*cz_i*uz_i(3) - 2.0_dp*zhat) ) |
1185 |
|
|
1186 |
< |
dudux_i(1) = dudux_i(1) + pref * ri3*(qxx_i*6.0_dp*cx_i*xhat) |
1187 |
< |
dudux_i(2) = dudux_i(2) + pref * ri3*(qxx_i*6.0_dp*cx_i*yhat) |
1188 |
< |
dudux_i(3) = dudux_i(3) + pref * ri3*(qxx_i*6.0_dp*cx_i*zhat) |
1186 |
> |
dudux_i(1) = dudux_i(1) + sw*pref*ri3*(qxx_i*6.0_dp*cx_i*xhat) |
1187 |
> |
dudux_i(2) = dudux_i(2) + sw*pref*ri3*(qxx_i*6.0_dp*cx_i*yhat) |
1188 |
> |
dudux_i(3) = dudux_i(3) + sw*pref*ri3*(qxx_i*6.0_dp*cx_i*zhat) |
1189 |
|
|
1190 |
< |
duduy_i(1) = duduy_i(1) + pref * ri3*(qyy_i*6.0_dp*cy_i*xhat) |
1191 |
< |
duduy_i(2) = duduy_i(2) + pref * ri3*(qyy_i*6.0_dp*cy_i*yhat) |
1192 |
< |
duduy_i(3) = duduy_i(3) + pref * ri3*(qyy_i*6.0_dp*cy_i*zhat) |
1190 |
> |
duduy_i(1) = duduy_i(1) + sw*pref*ri3*(qyy_i*6.0_dp*cy_i*xhat) |
1191 |
> |
duduy_i(2) = duduy_i(2) + sw*pref*ri3*(qyy_i*6.0_dp*cy_i*yhat) |
1192 |
> |
duduy_i(3) = duduy_i(3) + sw*pref*ri3*(qyy_i*6.0_dp*cy_i*zhat) |
1193 |
|
|
1194 |
< |
duduz_i(1) = duduz_i(1) + pref * ri3*(qzz_i*6.0_dp*cz_i*xhat) |
1195 |
< |
duduz_i(2) = duduz_i(2) + pref * ri3*(qzz_i*6.0_dp*cz_i*yhat) |
1196 |
< |
duduz_i(3) = duduz_i(3) + pref * ri3*(qzz_i*6.0_dp*cz_i*zhat) |
1194 |
> |
duduz_i(1) = duduz_i(1) + sw*pref*ri3*(qzz_i*6.0_dp*cz_i*xhat) |
1195 |
> |
duduz_i(2) = duduz_i(2) + sw*pref*ri3*(qzz_i*6.0_dp*cz_i*yhat) |
1196 |
> |
duduz_i(3) = duduz_i(3) + sw*pref*ri3*(qzz_i*6.0_dp*cz_i*zhat) |
1197 |
|
endif |
1198 |
|
endif |
1199 |
|
endif |
1201 |
|
|
1202 |
|
if (do_pot) then |
1203 |
|
#ifdef IS_MPI |
1204 |
< |
pot_row(atom1) = pot_row(atom1) + 0.5d0*epot |
1205 |
< |
pot_col(atom2) = pot_col(atom2) + 0.5d0*epot |
1204 |
> |
pot_row(ELECTROSTATIC_POT,atom1) = pot_row(ELECTROSTATIC_POT,atom1) + 0.5d0*epot |
1205 |
> |
pot_col(ELECTROSTATIC_POT,atom2) = pot_col(ELECTROSTATIC_POT,atom2) + 0.5d0*epot |
1206 |
|
#else |
1207 |
|
pot = pot + epot |
1208 |
|
#endif |
1307 |
|
return |
1308 |
|
end subroutine doElectrostaticPair |
1309 |
|
|
1310 |
< |
!! calculates the switching functions and their derivatives for a given |
1166 |
< |
subroutine calc_switch(r, mu, scale, dscale) |
1310 |
> |
subroutine destroyElectrostaticTypes() |
1311 |
|
|
1312 |
< |
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 |
1312 |
> |
if(allocated(ElectrostaticMap)) deallocate(ElectrostaticMap) |
1313 |
|
|
1314 |
< |
! distances must be in angstroms |
1315 |
< |
rl = 2.75d0 |
1316 |
< |
ru = 3.75d0 |
1317 |
< |
mulow = 0.0d0 !3.3856d0 ! 1.84 * 1.84 |
1318 |
< |
minRatio = mulow / (mu*mu) |
1319 |
< |
scaleVal = 1.0d0 - minRatio |
1314 |
> |
end subroutine destroyElectrostaticTypes |
1315 |
> |
|
1316 |
> |
subroutine rf_self_self(atom1, eFrame, rfpot, t, do_pot) |
1317 |
> |
logical, intent(in) :: do_pot |
1318 |
> |
integer, intent(in) :: atom1 |
1319 |
> |
integer :: atid1 |
1320 |
> |
real(kind=dp), dimension(9,nLocal) :: eFrame |
1321 |
> |
real(kind=dp), dimension(3,nLocal) :: t |
1322 |
> |
real(kind=dp) :: mu1 |
1323 |
> |
real(kind=dp) :: preVal, epot, rfpot |
1324 |
> |
real(kind=dp) :: eix, eiy, eiz |
1325 |
> |
|
1326 |
> |
! this is a local only array, so we use the local atom type id's: |
1327 |
> |
atid1 = atid(atom1) |
1328 |
|
|
1329 |
< |
if (r.lt.rl) then |
1330 |
< |
scale = minRatio |
1331 |
< |
dscale = 0.0d0 |
1332 |
< |
elseif (r.gt.ru) then |
1333 |
< |
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 |
1329 |
> |
if (ElectrostaticMap(atid1)%is_Dipole) then |
1330 |
> |
mu1 = getDipoleMoment(atid1) |
1331 |
> |
|
1332 |
> |
preVal = pre22 * preRF2 * mu1*mu1 |
1333 |
> |
rfpot = rfpot - 0.5d0*preVal |
1334 |
|
|
1335 |
< |
subroutine destroyElectrostaticTypes() |
1335 |
> |
! The self-correction term adds into the reaction field vector |
1336 |
> |
|
1337 |
> |
eix = preVal * eFrame(3,atom1) |
1338 |
> |
eiy = preVal * eFrame(6,atom1) |
1339 |
> |
eiz = preVal * eFrame(9,atom1) |
1340 |
|
|
1341 |
< |
if(allocated(ElectrostaticMap)) deallocate(ElectrostaticMap) |
1341 |
> |
! once again, this is self-self, so only the local arrays are needed |
1342 |
> |
! even for MPI jobs: |
1343 |
> |
|
1344 |
> |
t(1,atom1)=t(1,atom1) - eFrame(6,atom1)*eiz + & |
1345 |
> |
eFrame(9,atom1)*eiy |
1346 |
> |
t(2,atom1)=t(2,atom1) - eFrame(9,atom1)*eix + & |
1347 |
> |
eFrame(3,atom1)*eiz |
1348 |
> |
t(3,atom1)=t(3,atom1) - eFrame(3,atom1)*eiy + & |
1349 |
> |
eFrame(6,atom1)*eix |
1350 |
|
|
1351 |
< |
end subroutine destroyElectrostaticTypes |
1351 |
> |
endif |
1352 |
> |
|
1353 |
> |
return |
1354 |
> |
end subroutine rf_self_self |
1355 |
|
|
1356 |
|
end module electrostatic_module |