54 |
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|
55 |
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PRIVATE |
56 |
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|
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 |
76 |
|
|
77 |
|
!! variables to handle different summation methods for long-range electrostatics: |
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 |
< |
|
91 |
< |
|
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 |
99 |
– |
public :: pre22 |
121 |
|
public :: destroyElectrostaticTypes |
122 |
+ |
public :: rf_self_self |
123 |
+ |
public :: rf_self_excludes |
124 |
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|
125 |
|
type :: Electrostatic |
126 |
|
integer :: c_ident |
140 |
|
contains |
141 |
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|
142 |
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subroutine setElectrostaticSummationMethod(the_ESM) |
120 |
– |
|
143 |
|
integer, intent(in) :: the_ESM |
144 |
|
|
145 |
|
if ((the_ESM .le. 0) .or. (the_ESM .gt. REACTION_FIELD)) then |
146 |
|
call handleError("setElectrostaticSummationMethod", "Unsupported Summation Method") |
147 |
|
endif |
148 |
|
|
149 |
+ |
summationMethod = the_ESM |
150 |
+ |
|
151 |
|
end subroutine setElectrostaticSummationMethod |
152 |
|
|
153 |
< |
subroutine setElectrostaticCutoffRadius(thisRcut) |
153 |
> |
subroutine setElectrostaticCutoffRadius(thisRcut, thisRsw) |
154 |
|
real(kind=dp), intent(in) :: thisRcut |
155 |
+ |
real(kind=dp), intent(in) :: thisRsw |
156 |
|
defaultCutoff = thisRcut |
157 |
+ |
rrf = defaultCutoff |
158 |
+ |
rt = thisRsw |
159 |
|
haveDefaultCutoff = .true. |
160 |
|
end subroutine setElectrostaticCutoffRadius |
161 |
|
|
171 |
|
haveDielectric = .true. |
172 |
|
end subroutine setReactionFieldDielectric |
173 |
|
|
174 |
+ |
subroutine setReactionFieldPrefactor |
175 |
+ |
if (haveDefaultCutoff .and. haveDielectric) then |
176 |
+ |
defaultCutoff2 = defaultCutoff*defaultCutoff |
177 |
+ |
preRF = (dielectric-1.0d0) / & |
178 |
+ |
((2.0d0*dielectric+1.0d0)*defaultCutoff2*defaultCutoff) |
179 |
+ |
preRF2 = 2.0d0*preRF |
180 |
+ |
preRFCalculated = .true. |
181 |
+ |
else if (.not.haveDefaultCutoff) then |
182 |
+ |
call handleError("setReactionFieldPrefactor", "Default cutoff not set") |
183 |
+ |
else |
184 |
+ |
call handleError("setReactionFieldPrefactor", "Dielectric not set") |
185 |
+ |
endif |
186 |
+ |
end subroutine setReactionFieldPrefactor |
187 |
+ |
|
188 |
|
subroutine newElectrostaticType(c_ident, is_Charge, is_Dipole, & |
189 |
|
is_SplitDipole, is_Quadrupole, is_Tap, status) |
190 |
|
|
396 |
|
end function getDipoleMoment |
397 |
|
|
398 |
|
subroutine checkSummationMethod() |
399 |
+ |
|
400 |
+ |
if (.not.haveDefaultCutoff) then |
401 |
+ |
call handleError("checkSummationMethod", "no Default Cutoff set!") |
402 |
+ |
endif |
403 |
+ |
|
404 |
+ |
rcuti = 1.0d0 / defaultCutoff |
405 |
+ |
rcuti2 = rcuti*rcuti |
406 |
+ |
rcuti3 = rcuti2*rcuti |
407 |
+ |
rcuti4 = rcuti2*rcuti2 |
408 |
|
|
409 |
|
if (summationMethod .eq. DAMPED_WOLF) then |
410 |
|
if (.not.haveDWAconstants) then |
413 |
|
call handleError("checkSummationMethod", "no Damping Alpha set!") |
414 |
|
endif |
415 |
|
|
416 |
< |
if (.not.have....) |
417 |
< |
constEXP = |
418 |
< |
constERFC = |
419 |
< |
|
416 |
> |
if (.not.haveDefaultCutoff) then |
417 |
> |
call handleError("checkSummationMethod", "no Default Cutoff set!") |
418 |
> |
endif |
419 |
> |
|
420 |
> |
constEXP = exp(-dampingAlpha*dampingAlpha*defaultCutoff*defaultCutoff) |
421 |
> |
constERFC = derfc(dampingAlpha*defaultCutoff) |
422 |
> |
invRootPi = 0.56418958354775628695d0 |
423 |
> |
alphaPi = 2*dampingAlpha*invRootPi |
424 |
> |
|
425 |
|
haveDWAconstants = .true. |
426 |
|
endif |
427 |
|
endif |
428 |
|
|
429 |
+ |
if (summationMethod .eq. REACTION_FIELD) then |
430 |
+ |
if (.not.haveDielectric) then |
431 |
+ |
call handleError("checkSummationMethod", "no reaction field Dielectric set!") |
432 |
+ |
endif |
433 |
+ |
endif |
434 |
+ |
|
435 |
+ |
summationMethodChecked = .true. |
436 |
|
end subroutine checkSummationMethod |
437 |
|
|
438 |
|
|
439 |
|
|
440 |
|
subroutine doElectrostaticPair(atom1, atom2, d, rij, r2, sw, & |
441 |
< |
vpair, fpair, pot, eFrame, f, t, do_pot, corrMethod, rcuti) |
441 |
> |
vpair, fpair, pot, eFrame, f, t, do_pot, indirect_only) |
442 |
|
|
443 |
< |
logical, intent(in) :: do_pot |
443 |
> |
logical, intent(in) :: do_pot, indirect_only |
444 |
|
|
445 |
|
integer, intent(in) :: atom1, atom2 |
446 |
|
integer :: localError |
385 |
– |
integer, intent(in) :: corrMethod |
447 |
|
|
448 |
< |
real(kind=dp), intent(in) :: rij, r2, sw, rcuti |
448 |
> |
real(kind=dp), intent(in) :: rij, r2, sw |
449 |
|
real(kind=dp), intent(in), dimension(3) :: d |
450 |
|
real(kind=dp), intent(inout) :: vpair |
451 |
|
real(kind=dp), intent(inout), dimension(3) :: fpair |
452 |
|
|
453 |
< |
real( kind = dp ) :: pot, swi |
453 |
> |
real( kind = dp ) :: pot |
454 |
|
real( kind = dp ), dimension(9,nLocal) :: eFrame |
455 |
|
real( kind = dp ), dimension(3,nLocal) :: f |
456 |
|
real( kind = dp ), dimension(3,nLocal) :: t |
475 |
|
real (kind=dp) :: pref, vterm, epot, dudr, vterm1, vterm2 |
476 |
|
real (kind=dp) :: xhat, yhat, zhat |
477 |
|
real (kind=dp) :: dudx, dudy, dudz |
478 |
< |
real (kind=dp) :: scale, sc2, bigR, switcher, dswitcher |
479 |
< |
real (kind=dp) :: rcuti2, rcuti3, rcuti4 |
478 |
> |
real (kind=dp) :: scale, sc2, bigR |
479 |
> |
real (kind=dp) :: varERFC, varEXP |
480 |
> |
real (kind=dp) :: limScale |
481 |
> |
real (kind=dp) :: preVal, rfVal |
482 |
|
|
483 |
|
if (.not.allocated(ElectrostaticMap)) then |
484 |
|
call handleError("electrostatic", "no ElectrostaticMap was present before first call of do_electrostatic_pair!") |
489 |
|
call checkSummationMethod() |
490 |
|
endif |
491 |
|
|
492 |
+ |
if (.not.preRFCalculated) then |
493 |
+ |
call setReactionFieldPrefactor() |
494 |
+ |
endif |
495 |
|
|
496 |
|
#ifdef IS_MPI |
497 |
|
me1 = atid_Row(atom1) |
504 |
|
!! some variables we'll need independent of electrostatic type: |
505 |
|
|
506 |
|
riji = 1.0d0 / rij |
507 |
< |
|
507 |
> |
|
508 |
|
xhat = d(1) * riji |
509 |
|
yhat = d(2) * riji |
510 |
|
zhat = d(3) * riji |
511 |
|
|
446 |
– |
rcuti2 = rcuti*rcuti |
447 |
– |
rcuti3 = rcuti2*rcuti |
448 |
– |
rcuti4 = rcuti2*rcuti2 |
449 |
– |
|
450 |
– |
swi = 1.0d0 / sw |
451 |
– |
|
512 |
|
!! logicals |
513 |
|
i_is_Charge = ElectrostaticMap(me1)%is_Charge |
514 |
|
i_is_Dipole = ElectrostaticMap(me1)%is_Dipole |
627 |
|
cz_j = uz_j(1)*xhat + uz_j(2)*yhat + uz_j(3)*zhat |
628 |
|
endif |
629 |
|
|
570 |
– |
!!$ switcher = 1.0d0 |
571 |
– |
!!$ dswitcher = 0.0d0 |
572 |
– |
!!$ ebalance = 0.0d0 |
573 |
– |
!!$ ! weaken the dipole interaction at close range for TAP water |
574 |
– |
!!$ if (j_is_Tap .and. i_is_Tap) then |
575 |
– |
!!$ call calc_switch(rij, mu_i, switcher, dswitcher) |
576 |
– |
!!$ endif |
577 |
– |
|
630 |
|
epot = 0.0_dp |
631 |
|
dudx = 0.0_dp |
632 |
|
dudy = 0.0_dp |
644 |
|
|
645 |
|
if (j_is_Charge) then |
646 |
|
|
647 |
< |
if (corrMethod .eq. 1) then |
647 |
> |
if (summationMethod .eq. UNDAMPED_WOLF) then |
648 |
|
vterm = pre11 * q_i * q_j * (riji - rcuti) |
649 |
+ |
vpair = vpair + vterm |
650 |
+ |
epot = epot + sw*vterm |
651 |
+ |
|
652 |
+ |
dudr = -sw*pre11*q_i*q_j * (riji*riji-rcuti2)*riji |
653 |
+ |
|
654 |
+ |
dudx = dudx + dudr * d(1) |
655 |
+ |
dudy = dudy + dudr * d(2) |
656 |
+ |
dudz = dudz + dudr * d(3) |
657 |
|
|
658 |
+ |
elseif (summationMethod .eq. DAMPED_WOLF) then |
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 |
+ |
elseif (summationMethod .eq. REACTION_FIELD) then |
675 |
+ |
preVal = pre11 * q_i * q_j |
676 |
+ |
rfVal = preRF*rij*rij |
677 |
+ |
vterm = preVal * ( riji + rfVal ) |
678 |
+ |
|
679 |
+ |
vpair = vpair + vterm |
680 |
+ |
epot = epot + sw*vterm |
681 |
+ |
|
682 |
+ |
dudr = sw * preVal * ( 2.0d0*rfVal - riji )*riji |
683 |
+ |
|
684 |
+ |
dudx = dudx + dudr * xhat |
685 |
+ |
dudy = dudy + dudr * yhat |
686 |
+ |
dudz = dudz + dudr * zhat |
687 |
+ |
|
688 |
|
else |
689 |
|
vterm = pre11 * q_i * q_j * riji |
609 |
– |
|
690 |
|
vpair = vpair + vterm |
691 |
< |
epot = epot + sw * vterm |
691 |
> |
epot = epot + sw*vterm |
692 |
|
|
693 |
|
dudr = - sw * vterm * riji |
694 |
|
|
702 |
|
|
703 |
|
if (j_is_Dipole) then |
704 |
|
|
705 |
< |
pref = sw * pre12 * q_i * mu_j |
705 |
> |
pref = pre12 * q_i * mu_j |
706 |
|
|
707 |
< |
if (corrMethod .eq. 1) then |
707 |
> |
if (summationMethod .eq. UNDAMPED_WOLF) then |
708 |
|
ri2 = riji * riji |
709 |
|
ri3 = ri2 * riji |
710 |
|
|
711 |
+ |
pref = pre12 * q_i * mu_j |
712 |
|
vterm = - pref * ct_j * (ri2 - rcuti2) |
713 |
< |
vpair = vpair + swi*vterm |
714 |
< |
epot = epot + vterm |
713 |
> |
vpair = vpair + vterm |
714 |
> |
epot = epot + sw*vterm |
715 |
|
|
716 |
|
!! this has a + sign in the () because the rij vector is |
717 |
|
!! r_j - r_i and the charge-dipole potential takes the origin |
718 |
|
!! as the point dipole, which is atom j in this case. |
719 |
|
|
720 |
< |
dudx = dudx - pref * ( ri3*( uz_j(1) - 3.0d0*ct_j*xhat) & |
720 |
> |
dudx = dudx - sw*pref * ( ri3*( uz_j(1) - 3.0d0*ct_j*xhat) & |
721 |
|
- rcuti3*( uz_j(1) - 3.0d0*ct_j*d(1)*rcuti ) ) |
722 |
< |
dudy = dudy - pref * ( ri3*( uz_j(2) - 3.0d0*ct_j*yhat) & |
722 |
> |
dudy = dudy - sw*pref * ( ri3*( uz_j(2) - 3.0d0*ct_j*yhat) & |
723 |
|
- rcuti3*( uz_j(2) - 3.0d0*ct_j*d(2)*rcuti ) ) |
724 |
< |
dudz = dudz - pref * ( ri3*( uz_j(3) - 3.0d0*ct_j*zhat) & |
724 |
> |
dudz = dudz - sw*pref * ( ri3*( uz_j(3) - 3.0d0*ct_j*zhat) & |
725 |
|
- rcuti3*( uz_j(3) - 3.0d0*ct_j*d(3)*rcuti ) ) |
726 |
|
|
727 |
< |
duduz_j(1) = duduz_j(1) - pref*( ri2*xhat - d(1)*rcuti3 ) |
728 |
< |
duduz_j(2) = duduz_j(2) - pref*( ri2*yhat - d(2)*rcuti3 ) |
729 |
< |
duduz_j(3) = duduz_j(3) - pref*( ri2*zhat - d(3)*rcuti3 ) |
727 |
> |
duduz_j(1) = duduz_j(1) - sw*pref*( ri2*xhat - d(1)*rcuti3 ) |
728 |
> |
duduz_j(2) = duduz_j(2) - sw*pref*( ri2*yhat - d(2)*rcuti3 ) |
729 |
> |
duduz_j(3) = duduz_j(3) - sw*pref*( ri2*zhat - d(3)*rcuti3 ) |
730 |
|
|
731 |
+ |
elseif (summationMethod .eq. REACTION_FIELD) then |
732 |
+ |
ri2 = riji * riji |
733 |
+ |
ri3 = ri2 * riji |
734 |
+ |
|
735 |
+ |
pref = pre12 * q_i * mu_j |
736 |
+ |
vterm = - pref * ct_j * ( ri2 - preRF2*rij ) |
737 |
+ |
vpair = vpair + vterm |
738 |
+ |
epot = epot + sw*vterm |
739 |
+ |
|
740 |
+ |
!! this has a + sign in the () because the rij vector is |
741 |
+ |
!! r_j - r_i and the charge-dipole potential takes the origin |
742 |
+ |
!! as the point dipole, which is atom j in this case. |
743 |
+ |
|
744 |
+ |
dudx = dudx - sw*pref*( ri3*(uz_j(1) - 3.0d0*ct_j*xhat) - & |
745 |
+ |
preRF2*uz_j(1) ) |
746 |
+ |
dudy = dudy - sw*pref*( ri3*(uz_j(2) - 3.0d0*ct_j*yhat) - & |
747 |
+ |
preRF2*uz_j(2) ) |
748 |
+ |
dudz = dudz - sw*pref*( ri3*(uz_j(3) - 3.0d0*ct_j*zhat) - & |
749 |
+ |
preRF2*uz_j(3) ) |
750 |
+ |
duduz_j(1) = duduz_j(1) - sw*pref * xhat * ( ri2 - preRF2*rij ) |
751 |
+ |
duduz_j(2) = duduz_j(2) - sw*pref * yhat * ( ri2 - preRF2*rij ) |
752 |
+ |
duduz_j(3) = duduz_j(3) - sw*pref * zhat * ( ri2 - preRF2*rij ) |
753 |
+ |
|
754 |
|
else |
755 |
|
if (j_is_SplitDipole) then |
756 |
|
BigR = sqrt(r2 + 0.25_dp * d_j * d_j) |
764 |
|
ri2 = ri * ri |
765 |
|
ri3 = ri2 * ri |
766 |
|
sc2 = scale * scale |
767 |
< |
|
767 |
> |
|
768 |
> |
pref = pre12 * q_i * mu_j |
769 |
|
vterm = - pref * ct_j * ri2 * scale |
770 |
< |
vpair = vpair + swi * vterm |
771 |
< |
epot = epot + vterm |
770 |
> |
vpair = vpair + vterm |
771 |
> |
epot = epot + sw*vterm |
772 |
|
|
773 |
|
!! this has a + sign in the () because the rij vector is |
774 |
|
!! r_j - r_i and the charge-dipole potential takes the origin |
775 |
|
!! as the point dipole, which is atom j in this case. |
776 |
|
|
777 |
< |
dudx = dudx - pref * ri3 * ( uz_j(1) - 3.0d0*ct_j*xhat*sc2) |
778 |
< |
dudy = dudy - pref * ri3 * ( uz_j(2) - 3.0d0*ct_j*yhat*sc2) |
779 |
< |
dudz = dudz - pref * ri3 * ( uz_j(3) - 3.0d0*ct_j*zhat*sc2) |
777 |
> |
dudx = dudx - sw*pref * ri3 * ( uz_j(1) - 3.0d0*ct_j*xhat*sc2) |
778 |
> |
dudy = dudy - sw*pref * ri3 * ( uz_j(2) - 3.0d0*ct_j*yhat*sc2) |
779 |
> |
dudz = dudz - sw*pref * ri3 * ( uz_j(3) - 3.0d0*ct_j*zhat*sc2) |
780 |
|
|
781 |
< |
duduz_j(1) = duduz_j(1) - pref * ri2 * xhat * scale |
782 |
< |
duduz_j(2) = duduz_j(2) - pref * ri2 * yhat * scale |
783 |
< |
duduz_j(3) = duduz_j(3) - pref * ri2 * zhat * scale |
781 |
> |
duduz_j(1) = duduz_j(1) - sw*pref * ri2 * xhat * scale |
782 |
> |
duduz_j(2) = duduz_j(2) - sw*pref * ri2 * yhat * scale |
783 |
> |
duduz_j(3) = duduz_j(3) - sw*pref * ri2 * zhat * scale |
784 |
|
|
785 |
|
endif |
786 |
|
endif |
793 |
|
cy2 = cy_j * cy_j |
794 |
|
cz2 = cz_j * cz_j |
795 |
|
|
796 |
< |
|
797 |
< |
pref = sw * pre14 * q_i / 3.0_dp |
693 |
< |
|
694 |
< |
if (corrMethod .eq. 1) then |
796 |
> |
if (summationMethod .eq. UNDAMPED_WOLF) then |
797 |
> |
pref = pre14 * q_i / 3.0_dp |
798 |
|
vterm1 = pref * ri3*( qxx_j * (3.0_dp*cx2 - 1.0_dp) + & |
799 |
|
qyy_j * (3.0_dp*cy2 - 1.0_dp) + & |
800 |
|
qzz_j * (3.0_dp*cz2 - 1.0_dp) ) |
801 |
|
vterm2 = pref * rcuti3*( qxx_j * (3.0_dp*cx2 - 1.0_dp) + & |
802 |
|
qyy_j * (3.0_dp*cy2 - 1.0_dp) + & |
803 |
|
qzz_j * (3.0_dp*cz2 - 1.0_dp) ) |
804 |
< |
vpair = vpair + swi*( vterm1 - vterm2 ) |
805 |
< |
epot = epot + ( vterm1 - vterm2 ) |
804 |
> |
vpair = vpair + ( vterm1 - vterm2 ) |
805 |
> |
epot = epot + sw*( vterm1 - vterm2 ) |
806 |
|
|
807 |
|
dudx = dudx - (5.0_dp * & |
808 |
< |
(vterm1*riji*xhat - vterm2*rcuti2*d(1))) + pref * ( & |
808 |
> |
(vterm1*riji*xhat - vterm2*rcuti2*d(1))) + sw*pref * ( & |
809 |
|
(ri4 - rcuti4)*(qxx_j*(6.0_dp*cx_j*ux_j(1)) - & |
810 |
|
qxx_j*2.0_dp*(xhat - rcuti*d(1))) + & |
811 |
|
(ri4 - rcuti4)*(qyy_j*(6.0_dp*cy_j*uy_j(1)) - & |
813 |
|
(ri4 - rcuti4)*(qzz_j*(6.0_dp*cz_j*uz_j(1)) - & |
814 |
|
qzz_j*2.0_dp*(xhat - rcuti*d(1))) ) |
815 |
|
dudy = dudy - (5.0_dp * & |
816 |
< |
(vterm1*riji*yhat - vterm2*rcuti2*d(2))) + pref * ( & |
816 |
> |
(vterm1*riji*yhat - vterm2*rcuti2*d(2))) + sw*pref * ( & |
817 |
|
(ri4 - rcuti4)*(qxx_j*(6.0_dp*cx_j*ux_j(2)) - & |
818 |
|
qxx_j*2.0_dp*(yhat - rcuti*d(2))) + & |
819 |
|
(ri4 - rcuti4)*(qyy_j*(6.0_dp*cy_j*uy_j(2)) - & |
821 |
|
(ri4 - rcuti4)*(qzz_j*(6.0_dp*cz_j*uz_j(2)) - & |
822 |
|
qzz_j*2.0_dp*(yhat - rcuti*d(2))) ) |
823 |
|
dudz = dudz - (5.0_dp * & |
824 |
< |
(vterm1*riji*zhat - vterm2*rcuti2*d(3))) + pref * ( & |
824 |
> |
(vterm1*riji*zhat - vterm2*rcuti2*d(3))) + sw*pref * ( & |
825 |
|
(ri4 - rcuti4)*(qxx_j*(6.0_dp*cx_j*ux_j(3)) - & |
826 |
|
qxx_j*2.0_dp*(zhat - rcuti*d(3))) + & |
827 |
|
(ri4 - rcuti4)*(qyy_j*(6.0_dp*cy_j*uy_j(3)) - & |
829 |
|
(ri4 - rcuti4)*(qzz_j*(6.0_dp*cz_j*uz_j(3)) - & |
830 |
|
qzz_j*2.0_dp*(zhat - rcuti*d(3))) ) |
831 |
|
|
832 |
< |
dudux_j(1) = dudux_j(1) + pref * (ri3*(qxx_j*6.0_dp*cx_j*xhat) - & |
832 |
> |
dudux_j(1) = dudux_j(1) + sw*pref*(ri3*(qxx_j*6.0_dp*cx_j*xhat) -& |
833 |
|
rcuti4*(qxx_j*6.0_dp*cx_j*d(1))) |
834 |
< |
dudux_j(2) = dudux_j(2) + pref * (ri3*(qxx_j*6.0_dp*cx_j*yhat) - & |
834 |
> |
dudux_j(2) = dudux_j(2) + sw*pref*(ri3*(qxx_j*6.0_dp*cx_j*yhat) -& |
835 |
|
rcuti4*(qxx_j*6.0_dp*cx_j*d(2))) |
836 |
< |
dudux_j(3) = dudux_j(3) + pref * (ri3*(qxx_j*6.0_dp*cx_j*zhat) - & |
836 |
> |
dudux_j(3) = dudux_j(3) + sw*pref*(ri3*(qxx_j*6.0_dp*cx_j*zhat) -& |
837 |
|
rcuti4*(qxx_j*6.0_dp*cx_j*d(3))) |
838 |
|
|
839 |
< |
duduy_j(1) = duduy_j(1) + pref * (ri3*(qyy_j*6.0_dp*cy_j*xhat) - & |
839 |
> |
duduy_j(1) = duduy_j(1) + sw*pref*(ri3*(qyy_j*6.0_dp*cy_j*xhat) -& |
840 |
|
rcuti4*(qyy_j*6.0_dp*cx_j*d(1))) |
841 |
< |
duduy_j(2) = duduy_j(2) + pref * (ri3*(qyy_j*6.0_dp*cy_j*yhat) - & |
841 |
> |
duduy_j(2) = duduy_j(2) + sw*pref*(ri3*(qyy_j*6.0_dp*cy_j*yhat) -& |
842 |
|
rcuti4*(qyy_j*6.0_dp*cx_j*d(2))) |
843 |
< |
duduy_j(3) = duduy_j(3) + pref * (ri3*(qyy_j*6.0_dp*cy_j*zhat) - & |
843 |
> |
duduy_j(3) = duduy_j(3) + sw*pref*(ri3*(qyy_j*6.0_dp*cy_j*zhat) -& |
844 |
|
rcuti4*(qyy_j*6.0_dp*cx_j*d(3))) |
845 |
|
|
846 |
< |
duduz_j(1) = duduz_j(1) + pref * (ri3*(qzz_j*6.0_dp*cz_j*xhat) - & |
846 |
> |
duduz_j(1) = duduz_j(1) + sw*pref*(ri3*(qzz_j*6.0_dp*cz_j*xhat) -& |
847 |
|
rcuti4*(qzz_j*6.0_dp*cx_j*d(1))) |
848 |
< |
duduz_j(2) = duduz_j(2) + pref * (ri3*(qzz_j*6.0_dp*cz_j*yhat) - & |
848 |
> |
duduz_j(2) = duduz_j(2) + sw*pref*(ri3*(qzz_j*6.0_dp*cz_j*yhat) -& |
849 |
|
rcuti4*(qzz_j*6.0_dp*cx_j*d(2))) |
850 |
< |
duduz_j(3) = duduz_j(3) + pref * (ri3*(qzz_j*6.0_dp*cz_j*zhat) - & |
850 |
> |
duduz_j(3) = duduz_j(3) + sw*pref*(ri3*(qzz_j*6.0_dp*cz_j*zhat) -& |
851 |
|
rcuti4*(qzz_j*6.0_dp*cx_j*d(3))) |
852 |
|
|
853 |
|
else |
854 |
+ |
pref = pre14 * q_i / 3.0_dp |
855 |
|
vterm = pref * ri3 * (qxx_j * (3.0_dp*cx2 - 1.0_dp) + & |
856 |
|
qyy_j * (3.0_dp*cy2 - 1.0_dp) + & |
857 |
|
qzz_j * (3.0_dp*cz2 - 1.0_dp)) |
858 |
< |
vpair = vpair + swi * vterm |
859 |
< |
epot = epot + vterm |
858 |
> |
vpair = vpair + vterm |
859 |
> |
epot = epot + sw*vterm |
860 |
|
|
861 |
< |
dudx = dudx - 5.0_dp*vterm*riji*xhat + pref * ri4 * ( & |
861 |
> |
dudx = dudx - 5.0_dp*sw*vterm*riji*xhat + sw*pref * ri4 * ( & |
862 |
|
qxx_j*(6.0_dp*cx_j*ux_j(1) - 2.0_dp*xhat) + & |
863 |
|
qyy_j*(6.0_dp*cy_j*uy_j(1) - 2.0_dp*xhat) + & |
864 |
|
qzz_j*(6.0_dp*cz_j*uz_j(1) - 2.0_dp*xhat) ) |
865 |
< |
dudy = dudy - 5.0_dp*vterm*riji*yhat + pref * ri4 * ( & |
865 |
> |
dudy = dudy - 5.0_dp*sw*vterm*riji*yhat + sw*pref * ri4 * ( & |
866 |
|
qxx_j*(6.0_dp*cx_j*ux_j(2) - 2.0_dp*yhat) + & |
867 |
|
qyy_j*(6.0_dp*cy_j*uy_j(2) - 2.0_dp*yhat) + & |
868 |
|
qzz_j*(6.0_dp*cz_j*uz_j(2) - 2.0_dp*yhat) ) |
869 |
< |
dudz = dudz - 5.0_dp*vterm*riji*zhat + pref * ri4 * ( & |
869 |
> |
dudz = dudz - 5.0_dp*sw*vterm*riji*zhat + sw*pref * ri4 * ( & |
870 |
|
qxx_j*(6.0_dp*cx_j*ux_j(3) - 2.0_dp*zhat) + & |
871 |
|
qyy_j*(6.0_dp*cy_j*uy_j(3) - 2.0_dp*zhat) + & |
872 |
|
qzz_j*(6.0_dp*cz_j*uz_j(3) - 2.0_dp*zhat) ) |
873 |
|
|
874 |
< |
dudux_j(1) = dudux_j(1) + pref * ri3*(qxx_j*6.0_dp*cx_j*xhat) |
875 |
< |
dudux_j(2) = dudux_j(2) + pref * ri3*(qxx_j*6.0_dp*cx_j*yhat) |
876 |
< |
dudux_j(3) = dudux_j(3) + pref * ri3*(qxx_j*6.0_dp*cx_j*zhat) |
874 |
> |
dudux_j(1) = dudux_j(1) + sw*pref * ri3*(qxx_j*6.0_dp*cx_j*xhat) |
875 |
> |
dudux_j(2) = dudux_j(2) + sw*pref * ri3*(qxx_j*6.0_dp*cx_j*yhat) |
876 |
> |
dudux_j(3) = dudux_j(3) + sw*pref * ri3*(qxx_j*6.0_dp*cx_j*zhat) |
877 |
|
|
878 |
< |
duduy_j(1) = duduy_j(1) + pref * ri3*(qyy_j*6.0_dp*cy_j*xhat) |
879 |
< |
duduy_j(2) = duduy_j(2) + pref * ri3*(qyy_j*6.0_dp*cy_j*yhat) |
880 |
< |
duduy_j(3) = duduy_j(3) + pref * ri3*(qyy_j*6.0_dp*cy_j*zhat) |
878 |
> |
duduy_j(1) = duduy_j(1) + sw*pref * ri3*(qyy_j*6.0_dp*cy_j*xhat) |
879 |
> |
duduy_j(2) = duduy_j(2) + sw*pref * ri3*(qyy_j*6.0_dp*cy_j*yhat) |
880 |
> |
duduy_j(3) = duduy_j(3) + sw*pref * ri3*(qyy_j*6.0_dp*cy_j*zhat) |
881 |
|
|
882 |
< |
duduz_j(1) = duduz_j(1) + pref * ri3*(qzz_j*6.0_dp*cz_j*xhat) |
883 |
< |
duduz_j(2) = duduz_j(2) + pref * ri3*(qzz_j*6.0_dp*cz_j*yhat) |
884 |
< |
duduz_j(3) = duduz_j(3) + pref * ri3*(qzz_j*6.0_dp*cz_j*zhat) |
882 |
> |
duduz_j(1) = duduz_j(1) + sw*pref * ri3*(qzz_j*6.0_dp*cz_j*xhat) |
883 |
> |
duduz_j(2) = duduz_j(2) + sw*pref * ri3*(qzz_j*6.0_dp*cz_j*yhat) |
884 |
> |
duduz_j(3) = duduz_j(3) + sw*pref * ri3*(qzz_j*6.0_dp*cz_j*zhat) |
885 |
|
|
886 |
|
endif |
887 |
|
endif |
890 |
|
if (i_is_Dipole) then |
891 |
|
|
892 |
|
if (j_is_Charge) then |
893 |
< |
|
894 |
< |
pref = sw * pre12 * q_j * mu_i |
895 |
< |
|
896 |
< |
if (corrMethod .eq. 1) then |
893 |
> |
|
894 |
> |
pref = pre12 * q_j * mu_i |
895 |
> |
|
896 |
> |
if (summationMethod .eq. UNDAMPED_WOLF) then |
897 |
|
ri2 = riji * riji |
898 |
|
ri3 = ri2 * riji |
899 |
|
|
900 |
+ |
pref = pre12 * q_j * mu_i |
901 |
|
vterm = pref * ct_i * (ri2 - rcuti2) |
902 |
< |
vpair = vpair + swi * vterm |
903 |
< |
epot = epot + vterm |
902 |
> |
vpair = vpair + vterm |
903 |
> |
epot = epot + sw*vterm |
904 |
|
|
905 |
< |
!! this has a + sign in the () because the rij vector is |
801 |
< |
!! r_j - r_i and the charge-dipole potential takes the origin |
802 |
< |
!! as the point dipole, which is atom j in this case. |
803 |
< |
|
804 |
< |
dudx = dudx + pref * ( ri3*( uz_i(1) - 3.0d0*ct_i*xhat) & |
905 |
> |
dudx = dudx + sw*pref * ( ri3*( uz_i(1) - 3.0d0*ct_i*xhat) & |
906 |
|
- rcuti3*( uz_i(1) - 3.0d0*ct_i*d(1)*rcuti ) ) |
907 |
< |
dudy = dudy + pref * ( ri3*( uz_i(2) - 3.0d0*ct_i*yhat) & |
907 |
> |
dudy = dudy + sw*pref * ( ri3*( uz_i(2) - 3.0d0*ct_i*yhat) & |
908 |
|
- rcuti3*( uz_i(2) - 3.0d0*ct_i*d(2)*rcuti ) ) |
909 |
< |
dudz = dudz + pref * ( ri3*( uz_i(3) - 3.0d0*ct_i*zhat) & |
909 |
> |
dudz = dudz + sw*pref * ( ri3*( uz_i(3) - 3.0d0*ct_i*zhat) & |
910 |
|
- rcuti3*( uz_i(3) - 3.0d0*ct_i*d(3)*rcuti ) ) |
911 |
|
|
912 |
< |
duduz_i(1) = duduz_i(1) - pref*( ri2*xhat - d(1)*rcuti3 ) |
913 |
< |
duduz_i(2) = duduz_i(2) - pref*( ri2*yhat - d(2)*rcuti3 ) |
914 |
< |
duduz_i(3) = duduz_i(3) - pref*( ri2*zhat - d(3)*rcuti3 ) |
912 |
> |
duduz_i(1) = duduz_i(1) + sw*pref*( ri2*xhat - d(1)*rcuti3 ) |
913 |
> |
duduz_i(2) = duduz_i(2) + sw*pref*( ri2*yhat - d(2)*rcuti3 ) |
914 |
> |
duduz_i(3) = duduz_i(3) + sw*pref*( ri2*zhat - d(3)*rcuti3 ) |
915 |
|
|
916 |
+ |
elseif (summationMethod .eq. REACTION_FIELD) then |
917 |
+ |
ri2 = riji * riji |
918 |
+ |
ri3 = ri2 * riji |
919 |
+ |
|
920 |
+ |
pref = pre12 * q_j * mu_i |
921 |
+ |
vterm = pref * ct_i * ( ri2 - preRF2*rij ) |
922 |
+ |
vpair = vpair + vterm |
923 |
+ |
epot = epot + sw*vterm |
924 |
+ |
|
925 |
+ |
dudx = dudx + sw*pref * ( ri3*(uz_i(1) - 3.0d0*ct_i*xhat) - & |
926 |
+ |
preRF2*uz_i(1) ) |
927 |
+ |
dudy = dudy + sw*pref * ( ri3*(uz_i(2) - 3.0d0*ct_i*yhat) - & |
928 |
+ |
preRF2*uz_i(2) ) |
929 |
+ |
dudz = dudz + sw*pref * ( ri3*(uz_i(3) - 3.0d0*ct_i*zhat) - & |
930 |
+ |
preRF2*uz_i(3) ) |
931 |
+ |
|
932 |
+ |
duduz_i(1) = duduz_i(1) + sw*pref * xhat * ( ri2 - preRF2*rij ) |
933 |
+ |
duduz_i(2) = duduz_i(2) + sw*pref * yhat * ( ri2 - preRF2*rij ) |
934 |
+ |
duduz_i(3) = duduz_i(3) + sw*pref * zhat * ( ri2 - preRF2*rij ) |
935 |
+ |
|
936 |
|
else |
937 |
|
if (i_is_SplitDipole) then |
938 |
|
BigR = sqrt(r2 + 0.25_dp * d_i * d_i) |
946 |
|
ri2 = ri * ri |
947 |
|
ri3 = ri2 * ri |
948 |
|
sc2 = scale * scale |
949 |
< |
|
949 |
> |
|
950 |
> |
pref = pre12 * q_j * mu_i |
951 |
|
vterm = pref * ct_i * ri2 * scale |
952 |
< |
vpair = vpair + swi * vterm |
953 |
< |
epot = epot + vterm |
952 |
> |
vpair = vpair + vterm |
953 |
> |
epot = epot + sw*vterm |
954 |
|
|
955 |
< |
dudx = dudx + pref * ri3 * ( uz_i(1) - 3.0d0 * ct_i * xhat*sc2) |
956 |
< |
dudy = dudy + pref * ri3 * ( uz_i(2) - 3.0d0 * ct_i * yhat*sc2) |
957 |
< |
dudz = dudz + pref * ri3 * ( uz_i(3) - 3.0d0 * ct_i * zhat*sc2) |
955 |
> |
dudx = dudx + sw*pref * ri3 * ( uz_i(1) - 3.0d0 * ct_i * xhat*sc2) |
956 |
> |
dudy = dudy + sw*pref * ri3 * ( uz_i(2) - 3.0d0 * ct_i * yhat*sc2) |
957 |
> |
dudz = dudz + sw*pref * ri3 * ( uz_i(3) - 3.0d0 * ct_i * zhat*sc2) |
958 |
|
|
959 |
< |
duduz_i(1) = duduz_i(1) + pref * ri2 * xhat * scale |
960 |
< |
duduz_i(2) = duduz_i(2) + pref * ri2 * yhat * scale |
961 |
< |
duduz_i(3) = duduz_i(3) + pref * ri2 * zhat * scale |
959 |
> |
duduz_i(1) = duduz_i(1) + sw*pref * ri2 * xhat * scale |
960 |
> |
duduz_i(2) = duduz_i(2) + sw*pref * ri2 * yhat * scale |
961 |
> |
duduz_i(3) = duduz_i(3) + sw*pref * ri2 * zhat * scale |
962 |
|
endif |
963 |
|
endif |
964 |
< |
|
964 |
> |
|
965 |
|
if (j_is_Dipole) then |
966 |
|
|
967 |
< |
pref = sw * pre22 * mu_i * mu_j |
846 |
< |
|
847 |
< |
if (corrMethod .eq. 1) then |
967 |
> |
if (summationMethod .eq. UNDAMPED_WOLF) then |
968 |
|
ri2 = riji * riji |
969 |
|
ri3 = ri2 * riji |
970 |
|
ri4 = ri2 * ri2 |
971 |
|
|
972 |
+ |
pref = pre22 * mu_i * mu_j |
973 |
|
vterm = pref * (ri3 - rcuti3) * (ct_ij - 3.0d0 * ct_i * ct_j) |
974 |
< |
vpair = vpair + swi * vterm |
975 |
< |
epot = epot + vterm |
974 |
> |
vpair = vpair + vterm |
975 |
> |
epot = epot + sw*vterm |
976 |
|
|
977 |
|
a1 = 5.0d0 * ct_i * ct_j - ct_ij |
978 |
|
|
979 |
< |
dudx = dudx + pref*3.0d0*ri4 & |
980 |
< |
*(a1*xhat-ct_i*uz_j(1)-ct_j*uz_i(1)) - & |
981 |
< |
pref*3.0d0*rcuti4*(a1*rcuti*d(1)-ct_i*uz_j(1)-ct_j*uz_i(1)) |
982 |
< |
dudy = dudy + pref*3.0d0*ri4 & |
983 |
< |
*(a1*yhat-ct_i*uz_j(2)-ct_j*uz_i(2)) - & |
984 |
< |
pref*3.0d0*rcuti4*(a1*rcuti*d(2)-ct_i*uz_j(2)-ct_j*uz_i(2)) |
985 |
< |
dudz = dudz + pref*3.0d0*ri4 & |
986 |
< |
*(a1*zhat-ct_i*uz_j(3)-ct_j*uz_i(3)) - & |
987 |
< |
pref*3.0d0*rcuti4*(a1*rcuti*d(3)-ct_i*uz_j(3)-ct_j*uz_i(3)) |
979 |
> |
dudx = dudx + sw*pref*3.0d0*ri4 & |
980 |
> |
* (a1*xhat-ct_i*uz_j(1)-ct_j*uz_i(1)) & |
981 |
> |
- sw*pref*3.0d0*rcuti4 & |
982 |
> |
* (a1*rcuti*d(1)-ct_i*uz_j(1)-ct_j*uz_i(1)) |
983 |
> |
dudy = dudy + sw*pref*3.0d0*ri4 & |
984 |
> |
* (a1*yhat-ct_i*uz_j(2)-ct_j*uz_i(2)) & |
985 |
> |
- sw*pref*3.0d0*rcuti4 & |
986 |
> |
* (a1*rcuti*d(2)-ct_i*uz_j(2)-ct_j*uz_i(2)) |
987 |
> |
dudz = dudz + sw*pref*3.0d0*ri4 & |
988 |
> |
* (a1*zhat-ct_i*uz_j(3)-ct_j*uz_i(3)) & |
989 |
> |
- sw*pref*3.0d0*rcuti4 & |
990 |
> |
* (a1*rcuti*d(3)-ct_i*uz_j(3)-ct_j*uz_i(3)) |
991 |
|
|
992 |
< |
duduz_i(1) = duduz_i(1) + pref*(ri3*(uz_j(1) - 3.0d0*ct_j*xhat) & |
992 |
> |
duduz_i(1) = duduz_i(1) + sw*pref*(ri3*(uz_j(1)-3.0d0*ct_j*xhat) & |
993 |
|
- rcuti3*(uz_j(1) - 3.0d0*ct_j*d(1)*rcuti)) |
994 |
< |
duduz_i(2) = duduz_i(2) + pref*(ri3*(uz_j(2) - 3.0d0*ct_j*yhat) & |
994 |
> |
duduz_i(2) = duduz_i(2) + sw*pref*(ri3*(uz_j(2)-3.0d0*ct_j*yhat) & |
995 |
|
- rcuti3*(uz_j(2) - 3.0d0*ct_j*d(2)*rcuti)) |
996 |
< |
duduz_i(3) = duduz_i(3) + pref*(ri3*(uz_j(3) - 3.0d0*ct_j*zhat) & |
996 |
> |
duduz_i(3) = duduz_i(3) + sw*pref*(ri3*(uz_j(3)-3.0d0*ct_j*zhat) & |
997 |
|
- rcuti3*(uz_j(3) - 3.0d0*ct_j*d(3)*rcuti)) |
998 |
< |
duduz_j(1) = duduz_j(1) + pref*(ri3*(uz_i(1) - 3.0d0*ct_i*xhat) & |
998 |
> |
duduz_j(1) = duduz_j(1) + sw*pref*(ri3*(uz_i(1)-3.0d0*ct_i*xhat) & |
999 |
|
- rcuti3*(uz_i(1) - 3.0d0*ct_i*d(1)*rcuti)) |
1000 |
< |
duduz_j(2) = duduz_j(2) + pref*(ri3*(uz_i(2) - 3.0d0*ct_i*yhat) & |
1000 |
> |
duduz_j(2) = duduz_j(2) + sw*pref*(ri3*(uz_i(2)-3.0d0*ct_i*yhat) & |
1001 |
|
- rcuti3*(uz_i(2) - 3.0d0*ct_i*d(2)*rcuti)) |
1002 |
< |
duduz_j(3) = duduz_j(3) + pref*(ri3*(uz_i(3) - 3.0d0*ct_i*zhat) & |
1002 |
> |
duduz_j(3) = duduz_j(3) + sw*pref*(ri3*(uz_i(3)-3.0d0*ct_i*zhat) & |
1003 |
|
- rcuti3*(uz_i(3) - 3.0d0*ct_i*d(3)*rcuti)) |
1004 |
< |
else |
1004 |
> |
|
1005 |
> |
elseif (summationMethod .eq. REACTION_FIELD) then |
1006 |
> |
ct_ij = uz_i(1)*uz_j(1) + uz_i(2)*uz_j(2) + uz_i(3)*uz_j(3) |
1007 |
> |
|
1008 |
> |
ri2 = riji * riji |
1009 |
> |
ri3 = ri2 * riji |
1010 |
> |
ri4 = ri2 * ri2 |
1011 |
> |
|
1012 |
> |
pref = pre22 * mu_i * mu_j |
1013 |
> |
|
1014 |
> |
vterm = pref*( ri3*(ct_ij - 3.0d0 * ct_i * ct_j) - & |
1015 |
> |
preRF2*ct_ij ) |
1016 |
> |
vpair = vpair + vterm |
1017 |
> |
epot = epot + sw*vterm |
1018 |
|
|
1019 |
+ |
a1 = 5.0d0 * ct_i * ct_j - ct_ij |
1020 |
+ |
|
1021 |
+ |
dudx = dudx + sw*pref*3.0d0*ri4 & |
1022 |
+ |
* (a1*xhat-ct_i*uz_j(1)-ct_j*uz_i(1)) |
1023 |
+ |
dudy = dudy + sw*pref*3.0d0*ri4 & |
1024 |
+ |
* (a1*yhat-ct_i*uz_j(2)-ct_j*uz_i(2)) |
1025 |
+ |
dudz = dudz + sw*pref*3.0d0*ri4 & |
1026 |
+ |
* (a1*zhat-ct_i*uz_j(3)-ct_j*uz_i(3)) |
1027 |
+ |
|
1028 |
+ |
duduz_i(1) = duduz_i(1) + sw*pref*(ri3*(uz_j(1)-3.0d0*ct_j*xhat) & |
1029 |
+ |
- preRF2*uz_j(1)) |
1030 |
+ |
duduz_i(2) = duduz_i(2) + sw*pref*(ri3*(uz_j(2)-3.0d0*ct_j*yhat) & |
1031 |
+ |
- preRF2*uz_j(2)) |
1032 |
+ |
duduz_i(3) = duduz_i(3) + sw*pref*(ri3*(uz_j(3)-3.0d0*ct_j*zhat) & |
1033 |
+ |
- preRF2*uz_j(3)) |
1034 |
+ |
duduz_j(1) = duduz_j(1) + sw*pref*(ri3*(uz_i(1)-3.0d0*ct_i*xhat) & |
1035 |
+ |
- preRF2*uz_i(1)) |
1036 |
+ |
duduz_j(2) = duduz_j(2) + sw*pref*(ri3*(uz_i(2)-3.0d0*ct_i*yhat) & |
1037 |
+ |
- preRF2*uz_i(2)) |
1038 |
+ |
duduz_j(3) = duduz_j(3) + sw*pref*(ri3*(uz_i(3)-3.0d0*ct_i*zhat) & |
1039 |
+ |
- preRF2*uz_i(3)) |
1040 |
+ |
|
1041 |
+ |
else |
1042 |
|
if (i_is_SplitDipole) then |
1043 |
|
if (j_is_SplitDipole) then |
1044 |
|
BigR = sqrt(r2 + 0.25_dp * d_i * d_i + 0.25_dp * d_j * d_j) |
1065 |
|
ri4 = ri2 * ri2 |
1066 |
|
sc2 = scale * scale |
1067 |
|
|
1068 |
+ |
pref = pre22 * mu_i * mu_j |
1069 |
|
vterm = pref * ri3 * (ct_ij - 3.0d0 * ct_i * ct_j * sc2) |
1070 |
< |
vpair = vpair + swi * vterm |
1071 |
< |
epot = epot + vterm |
1070 |
> |
vpair = vpair + vterm |
1071 |
> |
epot = epot + sw*vterm |
1072 |
|
|
1073 |
|
a1 = 5.0d0 * ct_i * ct_j * sc2 - ct_ij |
1074 |
|
|
1075 |
< |
dudx = dudx + pref*3.0d0*ri4*scale & |
1076 |
< |
*(a1*xhat-ct_i*uz_j(1)-ct_j*uz_i(1)) |
1077 |
< |
dudy = dudy + pref*3.0d0*ri4*scale & |
1078 |
< |
*(a1*yhat-ct_i*uz_j(2)-ct_j*uz_i(2)) |
1079 |
< |
dudz = dudz + pref*3.0d0*ri4*scale & |
1080 |
< |
*(a1*zhat-ct_i*uz_j(3)-ct_j*uz_i(3)) |
1075 |
> |
dudx = dudx + sw*pref*3.0d0*ri4*scale & |
1076 |
> |
*(a1*xhat-ct_i*uz_j(1)-ct_j*uz_i(1)) |
1077 |
> |
dudy = dudy + sw*pref*3.0d0*ri4*scale & |
1078 |
> |
*(a1*yhat-ct_i*uz_j(2)-ct_j*uz_i(2)) |
1079 |
> |
dudz = dudz + sw*pref*3.0d0*ri4*scale & |
1080 |
> |
*(a1*zhat-ct_i*uz_j(3)-ct_j*uz_i(3)) |
1081 |
|
|
1082 |
< |
duduz_i(1) = duduz_i(1) + pref*ri3 & |
1083 |
< |
*(uz_j(1) - 3.0d0*ct_j*xhat*sc2) |
1084 |
< |
duduz_i(2) = duduz_i(2) + pref*ri3 & |
1085 |
< |
*(uz_j(2) - 3.0d0*ct_j*yhat*sc2) |
1086 |
< |
duduz_i(3) = duduz_i(3) + pref*ri3 & |
1087 |
< |
*(uz_j(3) - 3.0d0*ct_j*zhat*sc2) |
1082 |
> |
duduz_i(1) = duduz_i(1) + sw*pref*ri3 & |
1083 |
> |
*(uz_j(1) - 3.0d0*ct_j*xhat*sc2) |
1084 |
> |
duduz_i(2) = duduz_i(2) + sw*pref*ri3 & |
1085 |
> |
*(uz_j(2) - 3.0d0*ct_j*yhat*sc2) |
1086 |
> |
duduz_i(3) = duduz_i(3) + sw*pref*ri3 & |
1087 |
> |
*(uz_j(3) - 3.0d0*ct_j*zhat*sc2) |
1088 |
|
|
1089 |
< |
duduz_j(1) = duduz_j(1) + pref*ri3 & |
1090 |
< |
*(uz_i(1) - 3.0d0*ct_i*xhat*sc2) |
1091 |
< |
duduz_j(2) = duduz_j(2) + pref*ri3 & |
1092 |
< |
*(uz_i(2) - 3.0d0*ct_i*yhat*sc2) |
1093 |
< |
duduz_j(3) = duduz_j(3) + pref*ri3 & |
1094 |
< |
*(uz_i(3) - 3.0d0*ct_i*zhat*sc2) |
1089 |
> |
duduz_j(1) = duduz_j(1) + sw*pref*ri3 & |
1090 |
> |
*(uz_i(1) - 3.0d0*ct_i*xhat*sc2) |
1091 |
> |
duduz_j(2) = duduz_j(2) + sw*pref*ri3 & |
1092 |
> |
*(uz_i(2) - 3.0d0*ct_i*yhat*sc2) |
1093 |
> |
duduz_j(3) = duduz_j(3) + sw*pref*ri3 & |
1094 |
> |
*(uz_i(3) - 3.0d0*ct_i*zhat*sc2) |
1095 |
|
endif |
1096 |
|
endif |
1097 |
|
endif |
1106 |
|
cy2 = cy_i * cy_i |
1107 |
|
cz2 = cz_i * cz_i |
1108 |
|
|
1109 |
< |
pref = sw * pre14 * q_j / 3.0_dp |
1110 |
< |
|
950 |
< |
if (corrMethod .eq. 1) then |
1109 |
> |
if (summationMethod .eq. UNDAMPED_WOLF) then |
1110 |
> |
pref = pre14 * q_j / 3.0_dp |
1111 |
|
vterm1 = pref * ri3*( qxx_i * (3.0_dp*cx2 - 1.0_dp) + & |
1112 |
|
qyy_i * (3.0_dp*cy2 - 1.0_dp) + & |
1113 |
|
qzz_i * (3.0_dp*cz2 - 1.0_dp) ) |
1114 |
|
vterm2 = pref * rcuti3*( qxx_i * (3.0_dp*cx2 - 1.0_dp) + & |
1115 |
|
qyy_i * (3.0_dp*cy2 - 1.0_dp) + & |
1116 |
|
qzz_i * (3.0_dp*cz2 - 1.0_dp) ) |
1117 |
< |
vpair = vpair + swi * ( vterm1 - vterm2 ) |
1118 |
< |
epot = epot + ( vterm1 - vterm2 ) |
1117 |
> |
vpair = vpair + ( vterm1 - vterm2 ) |
1118 |
> |
epot = epot + sw*( vterm1 - vterm2 ) |
1119 |
|
|
1120 |
< |
dudx = dudx - (5.0_dp*(vterm1*riji*xhat - vterm2*rcuti2*d(1))) + & |
1121 |
< |
pref * ( (ri4 - rcuti4)*(qxx_i*(6.0_dp*cx_i*ux_i(1)) - & |
1120 |
> |
dudx = dudx - sw*(5.0_dp*(vterm1*riji*xhat-vterm2*rcuti2*d(1))) +& |
1121 |
> |
sw*pref * ( (ri4 - rcuti4)*(qxx_i*(6.0_dp*cx_i*ux_i(1)) - & |
1122 |
|
qxx_i*2.0_dp*(xhat - rcuti*d(1))) + & |
1123 |
|
(ri4 - rcuti4)*(qyy_i*(6.0_dp*cy_i*uy_i(1)) - & |
1124 |
|
qyy_i*2.0_dp*(xhat - rcuti*d(1))) + & |
1125 |
|
(ri4 - rcuti4)*(qzz_i*(6.0_dp*cz_i*uz_i(1)) - & |
1126 |
|
qzz_i*2.0_dp*(xhat - rcuti*d(1))) ) |
1127 |
< |
dudy = dudy - (5.0_dp*(vterm1*riji*yhat - vterm2*rcuti2*d(2))) + & |
1128 |
< |
pref * ( (ri4 - rcuti4)*(qxx_i*(6.0_dp*cx_i*ux_i(2)) - & |
1127 |
> |
dudy = dudy - sw*(5.0_dp*(vterm1*riji*yhat-vterm2*rcuti2*d(2))) +& |
1128 |
> |
sw*pref * ( (ri4 - rcuti4)*(qxx_i*(6.0_dp*cx_i*ux_i(2)) - & |
1129 |
|
qxx_i*2.0_dp*(yhat - rcuti*d(2))) + & |
1130 |
|
(ri4 - rcuti4)*(qyy_i*(6.0_dp*cy_i*uy_i(2)) - & |
1131 |
|
qyy_i*2.0_dp*(yhat - rcuti*d(2))) + & |
1132 |
|
(ri4 - rcuti4)*(qzz_i*(6.0_dp*cz_i*uz_i(2)) - & |
1133 |
|
qzz_i*2.0_dp*(yhat - rcuti*d(2))) ) |
1134 |
< |
dudz = dudz - (5.0_dp*(vterm1*riji*zhat - vterm2*rcuti2*d(3))) + & |
1135 |
< |
pref * ( (ri4 - rcuti4)*(qxx_i*(6.0_dp*cx_i*ux_i(3)) - & |
1134 |
> |
dudz = dudz - sw*(5.0_dp*(vterm1*riji*zhat-vterm2*rcuti2*d(3))) +& |
1135 |
> |
sw*pref * ( (ri4 - rcuti4)*(qxx_i*(6.0_dp*cx_i*ux_i(3)) - & |
1136 |
|
qxx_i*2.0_dp*(zhat - rcuti*d(3))) + & |
1137 |
|
(ri4 - rcuti4)*(qyy_i*(6.0_dp*cy_i*uy_i(3)) - & |
1138 |
|
qyy_i*2.0_dp*(zhat - rcuti*d(3))) + & |
1139 |
|
(ri4 - rcuti4)*(qzz_i*(6.0_dp*cz_i*uz_i(3)) - & |
1140 |
|
qzz_i*2.0_dp*(zhat - rcuti*d(3))) ) |
1141 |
|
|
1142 |
< |
dudux_i(1) = dudux_i(1) + pref * (ri3*(qxx_i*6.0_dp*cx_i*xhat) - & |
1142 |
> |
dudux_i(1) = dudux_i(1) + sw*pref*(ri3*(qxx_i*6.0_dp*cx_i*xhat) -& |
1143 |
|
rcuti4*(qxx_i*6.0_dp*cx_i*d(1))) |
1144 |
< |
dudux_i(2) = dudux_i(2) + pref * (ri3*(qxx_i*6.0_dp*cx_i*yhat) - & |
1144 |
> |
dudux_i(2) = dudux_i(2) + sw*pref*(ri3*(qxx_i*6.0_dp*cx_i*yhat) -& |
1145 |
|
rcuti4*(qxx_i*6.0_dp*cx_i*d(2))) |
1146 |
< |
dudux_i(3) = dudux_i(3) + pref * (ri3*(qxx_i*6.0_dp*cx_i*zhat) - & |
1146 |
> |
dudux_i(3) = dudux_i(3) + sw*pref*(ri3*(qxx_i*6.0_dp*cx_i*zhat) -& |
1147 |
|
rcuti4*(qxx_i*6.0_dp*cx_i*d(3))) |
1148 |
|
|
1149 |
< |
duduy_i(1) = duduy_i(1) + pref * (ri3*(qyy_i*6.0_dp*cy_i*xhat) - & |
1149 |
> |
duduy_i(1) = duduy_i(1) + sw*pref*(ri3*(qyy_i*6.0_dp*cy_i*xhat) -& |
1150 |
|
rcuti4*(qyy_i*6.0_dp*cx_i*d(1))) |
1151 |
< |
duduy_i(2) = duduy_i(2) + pref * (ri3*(qyy_i*6.0_dp*cy_i*yhat) - & |
1151 |
> |
duduy_i(2) = duduy_i(2) + sw*pref*(ri3*(qyy_i*6.0_dp*cy_i*yhat) -& |
1152 |
|
rcuti4*(qyy_i*6.0_dp*cx_i*d(2))) |
1153 |
< |
duduy_i(3) = duduy_i(3) + pref * (ri3*(qyy_i*6.0_dp*cy_i*zhat) - & |
1153 |
> |
duduy_i(3) = duduy_i(3) + sw*pref*(ri3*(qyy_i*6.0_dp*cy_i*zhat) -& |
1154 |
|
rcuti4*(qyy_i*6.0_dp*cx_i*d(3))) |
1155 |
|
|
1156 |
< |
duduz_i(1) = duduz_i(1) + pref * (ri3*(qzz_i*6.0_dp*cz_i*xhat) - & |
1156 |
> |
duduz_i(1) = duduz_i(1) + sw*pref*(ri3*(qzz_i*6.0_dp*cz_i*xhat) -& |
1157 |
|
rcuti4*(qzz_i*6.0_dp*cx_i*d(1))) |
1158 |
< |
duduz_i(2) = duduz_i(2) + pref * (ri3*(qzz_i*6.0_dp*cz_i*yhat) - & |
1158 |
> |
duduz_i(2) = duduz_i(2) + sw*pref*(ri3*(qzz_i*6.0_dp*cz_i*yhat) -& |
1159 |
|
rcuti4*(qzz_i*6.0_dp*cx_i*d(2))) |
1160 |
< |
duduz_i(3) = duduz_i(3) + pref * (ri3*(qzz_i*6.0_dp*cz_i*zhat) - & |
1160 |
> |
duduz_i(3) = duduz_i(3) + sw*pref*(ri3*(qzz_i*6.0_dp*cz_i*zhat) -& |
1161 |
|
rcuti4*(qzz_i*6.0_dp*cx_i*d(3))) |
1162 |
|
|
1163 |
|
else |
1164 |
+ |
pref = pre14 * q_j / 3.0_dp |
1165 |
|
vterm = pref * ri3 * (qxx_i * (3.0_dp*cx2 - 1.0_dp) + & |
1166 |
|
qyy_i * (3.0_dp*cy2 - 1.0_dp) + & |
1167 |
|
qzz_i * (3.0_dp*cz2 - 1.0_dp)) |
1168 |
< |
vpair = vpair + swi * vterm |
1169 |
< |
epot = epot + vterm |
1168 |
> |
vpair = vpair + vterm |
1169 |
> |
epot = epot + sw*vterm |
1170 |
|
|
1171 |
< |
dudx = dudx - 5.0_dp*vterm*riji*xhat + pref * ri4 * ( & |
1171 |
> |
dudx = dudx - 5.0_dp*sw*vterm*riji*xhat + sw*pref*ri4 * ( & |
1172 |
|
qxx_i*(6.0_dp*cx_i*ux_i(1) - 2.0_dp*xhat) + & |
1173 |
|
qyy_i*(6.0_dp*cy_i*uy_i(1) - 2.0_dp*xhat) + & |
1174 |
|
qzz_i*(6.0_dp*cz_i*uz_i(1) - 2.0_dp*xhat) ) |
1175 |
< |
dudy = dudy - 5.0_dp*vterm*riji*yhat + pref * ri4 * ( & |
1175 |
> |
dudy = dudy - 5.0_dp*sw*vterm*riji*yhat + sw*pref*ri4 * ( & |
1176 |
|
qxx_i*(6.0_dp*cx_i*ux_i(2) - 2.0_dp*yhat) + & |
1177 |
|
qyy_i*(6.0_dp*cy_i*uy_i(2) - 2.0_dp*yhat) + & |
1178 |
|
qzz_i*(6.0_dp*cz_i*uz_i(2) - 2.0_dp*yhat) ) |
1179 |
< |
dudz = dudz - 5.0_dp*vterm*riji*zhat + pref * ri4 * ( & |
1179 |
> |
dudz = dudz - 5.0_dp*sw*vterm*riji*zhat + sw*pref*ri4 * ( & |
1180 |
|
qxx_i*(6.0_dp*cx_i*ux_i(3) - 2.0_dp*zhat) + & |
1181 |
|
qyy_i*(6.0_dp*cy_i*uy_i(3) - 2.0_dp*zhat) + & |
1182 |
|
qzz_i*(6.0_dp*cz_i*uz_i(3) - 2.0_dp*zhat) ) |
1183 |
|
|
1184 |
< |
dudux_i(1) = dudux_i(1) + pref * ri3*(qxx_i*6.0_dp*cx_i*xhat) |
1185 |
< |
dudux_i(2) = dudux_i(2) + pref * ri3*(qxx_i*6.0_dp*cx_i*yhat) |
1186 |
< |
dudux_i(3) = dudux_i(3) + pref * ri3*(qxx_i*6.0_dp*cx_i*zhat) |
1184 |
> |
dudux_i(1) = dudux_i(1) + sw*pref*ri3*(qxx_i*6.0_dp*cx_i*xhat) |
1185 |
> |
dudux_i(2) = dudux_i(2) + sw*pref*ri3*(qxx_i*6.0_dp*cx_i*yhat) |
1186 |
> |
dudux_i(3) = dudux_i(3) + sw*pref*ri3*(qxx_i*6.0_dp*cx_i*zhat) |
1187 |
|
|
1188 |
< |
duduy_i(1) = duduy_i(1) + pref * ri3*(qyy_i*6.0_dp*cy_i*xhat) |
1189 |
< |
duduy_i(2) = duduy_i(2) + pref * ri3*(qyy_i*6.0_dp*cy_i*yhat) |
1190 |
< |
duduy_i(3) = duduy_i(3) + pref * ri3*(qyy_i*6.0_dp*cy_i*zhat) |
1188 |
> |
duduy_i(1) = duduy_i(1) + sw*pref*ri3*(qyy_i*6.0_dp*cy_i*xhat) |
1189 |
> |
duduy_i(2) = duduy_i(2) + sw*pref*ri3*(qyy_i*6.0_dp*cy_i*yhat) |
1190 |
> |
duduy_i(3) = duduy_i(3) + sw*pref*ri3*(qyy_i*6.0_dp*cy_i*zhat) |
1191 |
|
|
1192 |
< |
duduz_i(1) = duduz_i(1) + pref * ri3*(qzz_i*6.0_dp*cz_i*xhat) |
1193 |
< |
duduz_i(2) = duduz_i(2) + pref * ri3*(qzz_i*6.0_dp*cz_i*yhat) |
1194 |
< |
duduz_i(3) = duduz_i(3) + pref * ri3*(qzz_i*6.0_dp*cz_i*zhat) |
1192 |
> |
duduz_i(1) = duduz_i(1) + sw*pref*ri3*(qzz_i*6.0_dp*cz_i*xhat) |
1193 |
> |
duduz_i(2) = duduz_i(2) + sw*pref*ri3*(qzz_i*6.0_dp*cz_i*yhat) |
1194 |
> |
duduz_i(3) = duduz_i(3) + sw*pref*ri3*(qzz_i*6.0_dp*cz_i*zhat) |
1195 |
|
endif |
1196 |
|
endif |
1197 |
|
endif |
1199 |
|
|
1200 |
|
if (do_pot) then |
1201 |
|
#ifdef IS_MPI |
1202 |
< |
pot_row(atom1) = pot_row(atom1) + 0.5d0*epot |
1203 |
< |
pot_col(atom2) = pot_col(atom2) + 0.5d0*epot |
1202 |
> |
pot_row(ELECTROSTATIC_POT,atom1) = pot_row(ELECTROSTATIC_POT,atom1) + 0.5d0*epot |
1203 |
> |
pot_col(ELECTROSTATIC_POT,atom2) = pot_col(ELECTROSTATIC_POT,atom2) + 0.5d0*epot |
1204 |
|
#else |
1205 |
|
pot = pot + epot |
1206 |
|
#endif |
1304 |
|
|
1305 |
|
return |
1306 |
|
end subroutine doElectrostaticPair |
1146 |
– |
|
1147 |
– |
!! calculates the switching functions and their derivatives for a given |
1148 |
– |
subroutine calc_switch(r, mu, scale, dscale) |
1149 |
– |
|
1150 |
– |
real (kind=dp), intent(in) :: r, mu |
1151 |
– |
real (kind=dp), intent(inout) :: scale, dscale |
1152 |
– |
real (kind=dp) :: rl, ru, mulow, minRatio, temp, scaleVal |
1153 |
– |
|
1154 |
– |
! distances must be in angstroms |
1155 |
– |
rl = 2.75d0 |
1156 |
– |
ru = 3.75d0 |
1157 |
– |
mulow = 0.0d0 !3.3856d0 ! 1.84 * 1.84 |
1158 |
– |
minRatio = mulow / (mu*mu) |
1159 |
– |
scaleVal = 1.0d0 - minRatio |
1160 |
– |
|
1161 |
– |
if (r.lt.rl) then |
1162 |
– |
scale = minRatio |
1163 |
– |
dscale = 0.0d0 |
1164 |
– |
elseif (r.gt.ru) then |
1165 |
– |
scale = 1.0d0 |
1166 |
– |
dscale = 0.0d0 |
1167 |
– |
else |
1168 |
– |
scale = 1.0d0 - scaleVal*((ru + 2.0d0*r - 3.0d0*rl) * (ru-r)**2) & |
1169 |
– |
/ ((ru - rl)**3) |
1170 |
– |
dscale = -scaleVal * 6.0d0 * (r-ru)*(r-rl)/((ru - rl)**3) |
1171 |
– |
endif |
1172 |
– |
|
1173 |
– |
return |
1174 |
– |
end subroutine calc_switch |
1307 |
|
|
1308 |
|
subroutine destroyElectrostaticTypes() |
1309 |
|
|
1311 |
|
|
1312 |
|
end subroutine destroyElectrostaticTypes |
1313 |
|
|
1314 |
+ |
subroutine rf_self_self(atom1, eFrame, rfpot, t, do_pot) |
1315 |
+ |
logical, intent(in) :: do_pot |
1316 |
+ |
integer, intent(in) :: atom1 |
1317 |
+ |
integer :: atid1 |
1318 |
+ |
real(kind=dp), dimension(9,nLocal) :: eFrame |
1319 |
+ |
real(kind=dp), dimension(3,nLocal) :: t |
1320 |
+ |
real(kind=dp) :: mu1 |
1321 |
+ |
real(kind=dp) :: preVal, epot, rfpot |
1322 |
+ |
real(kind=dp) :: eix, eiy, eiz |
1323 |
+ |
|
1324 |
+ |
if (.not.preRFCalculated) then |
1325 |
+ |
call setReactionFieldPrefactor() |
1326 |
+ |
endif |
1327 |
+ |
|
1328 |
+ |
! this is a local only array, so we use the local atom type id's: |
1329 |
+ |
atid1 = atid(atom1) |
1330 |
+ |
|
1331 |
+ |
if (ElectrostaticMap(atid1)%is_Dipole) then |
1332 |
+ |
mu1 = getDipoleMoment(atid1) |
1333 |
+ |
|
1334 |
+ |
preVal = pre22 * preRF2 * mu1*mu1 |
1335 |
+ |
rfpot = rfpot - 0.5d0*preVal |
1336 |
+ |
|
1337 |
+ |
! The self-correction term adds into the reaction field vector |
1338 |
+ |
|
1339 |
+ |
eix = preVal * eFrame(3,atom1) |
1340 |
+ |
eiy = preVal * eFrame(6,atom1) |
1341 |
+ |
eiz = preVal * eFrame(9,atom1) |
1342 |
+ |
|
1343 |
+ |
! once again, this is self-self, so only the local arrays are needed |
1344 |
+ |
! even for MPI jobs: |
1345 |
+ |
|
1346 |
+ |
t(1,atom1)=t(1,atom1) - eFrame(6,atom1)*eiz + & |
1347 |
+ |
eFrame(9,atom1)*eiy |
1348 |
+ |
t(2,atom1)=t(2,atom1) - eFrame(9,atom1)*eix + & |
1349 |
+ |
eFrame(3,atom1)*eiz |
1350 |
+ |
t(3,atom1)=t(3,atom1) - eFrame(3,atom1)*eiy + & |
1351 |
+ |
eFrame(6,atom1)*eix |
1352 |
+ |
|
1353 |
+ |
endif |
1354 |
+ |
|
1355 |
+ |
return |
1356 |
+ |
end subroutine rf_self_self |
1357 |
+ |
|
1358 |
+ |
subroutine rf_self_excludes(atom1, atom2, sw, eFrame, d, rij, vpair, rfpot, & |
1359 |
+ |
f, t, do_pot) |
1360 |
+ |
logical, intent(in) :: do_pot |
1361 |
+ |
integer, intent(in) :: atom1 |
1362 |
+ |
integer, intent(in) :: atom2 |
1363 |
+ |
logical :: i_is_Charge, j_is_Charge |
1364 |
+ |
logical :: i_is_Dipole, j_is_Dipole |
1365 |
+ |
integer :: atid1 |
1366 |
+ |
integer :: atid2 |
1367 |
+ |
real(kind=dp), intent(in) :: rij |
1368 |
+ |
real(kind=dp), intent(in) :: sw |
1369 |
+ |
real(kind=dp), intent(in), dimension(3) :: d |
1370 |
+ |
real(kind=dp), intent(inout) :: vpair |
1371 |
+ |
real(kind=dp), dimension(9,nLocal) :: eFrame |
1372 |
+ |
real(kind=dp), dimension(3,nLocal) :: f |
1373 |
+ |
real(kind=dp), dimension(3,nLocal) :: t |
1374 |
+ |
real (kind = dp), dimension(3) :: duduz_i |
1375 |
+ |
real (kind = dp), dimension(3) :: duduz_j |
1376 |
+ |
real (kind = dp), dimension(3) :: uz_i |
1377 |
+ |
real (kind = dp), dimension(3) :: uz_j |
1378 |
+ |
real(kind=dp) :: q_i, q_j, mu_i, mu_j |
1379 |
+ |
real(kind=dp) :: xhat, yhat, zhat |
1380 |
+ |
real(kind=dp) :: ct_i, ct_j |
1381 |
+ |
real(kind=dp) :: ri2, ri3, riji, vterm |
1382 |
+ |
real(kind=dp) :: pref, preVal, rfVal, rfpot |
1383 |
+ |
real(kind=dp) :: dudx, dudy, dudz, dudr |
1384 |
+ |
|
1385 |
+ |
if (.not.preRFCalculated) then |
1386 |
+ |
call setReactionFieldPrefactor() |
1387 |
+ |
endif |
1388 |
+ |
|
1389 |
+ |
dudx = 0.0d0 |
1390 |
+ |
dudy = 0.0d0 |
1391 |
+ |
dudz = 0.0d0 |
1392 |
+ |
|
1393 |
+ |
riji = 1.0d0/rij |
1394 |
+ |
|
1395 |
+ |
xhat = d(1) * riji |
1396 |
+ |
yhat = d(2) * riji |
1397 |
+ |
zhat = d(3) * riji |
1398 |
+ |
|
1399 |
+ |
! this is a local only array, so we use the local atom type id's: |
1400 |
+ |
atid1 = atid(atom1) |
1401 |
+ |
atid2 = atid(atom2) |
1402 |
+ |
i_is_Charge = ElectrostaticMap(atid1)%is_Charge |
1403 |
+ |
j_is_Charge = ElectrostaticMap(atid2)%is_Charge |
1404 |
+ |
i_is_Dipole = ElectrostaticMap(atid1)%is_Dipole |
1405 |
+ |
j_is_Dipole = ElectrostaticMap(atid2)%is_Dipole |
1406 |
+ |
|
1407 |
+ |
if (i_is_Charge.and.j_is_Charge) then |
1408 |
+ |
q_i = ElectrostaticMap(atid1)%charge |
1409 |
+ |
q_j = ElectrostaticMap(atid2)%charge |
1410 |
+ |
|
1411 |
+ |
preVal = pre11 * q_i * q_j |
1412 |
+ |
rfVal = preRF*rij*rij |
1413 |
+ |
vterm = preVal * rfVal |
1414 |
+ |
|
1415 |
+ |
rfpot = rfpot + sw*vterm |
1416 |
+ |
|
1417 |
+ |
dudr = sw*preVal * 2.0d0*rfVal*riji |
1418 |
+ |
|
1419 |
+ |
dudx = dudx + dudr * xhat |
1420 |
+ |
dudy = dudy + dudr * yhat |
1421 |
+ |
dudz = dudz + dudr * zhat |
1422 |
+ |
|
1423 |
+ |
elseif (i_is_Charge.and.j_is_Dipole) then |
1424 |
+ |
q_i = ElectrostaticMap(atid1)%charge |
1425 |
+ |
mu_j = ElectrostaticMap(atid2)%dipole_moment |
1426 |
+ |
uz_j(1) = eFrame(3,atom2) |
1427 |
+ |
uz_j(2) = eFrame(6,atom2) |
1428 |
+ |
uz_j(3) = eFrame(9,atom2) |
1429 |
+ |
ct_j = uz_j(1)*xhat + uz_j(2)*yhat + uz_j(3)*zhat |
1430 |
+ |
|
1431 |
+ |
ri2 = riji * riji |
1432 |
+ |
ri3 = ri2 * riji |
1433 |
+ |
|
1434 |
+ |
pref = pre12 * q_i * mu_j |
1435 |
+ |
vterm = - pref * ct_j * ( ri2 - preRF2*rij ) |
1436 |
+ |
rfpot = rfpot + sw*vterm |
1437 |
+ |
|
1438 |
+ |
dudx = dudx - sw*pref*( ri3*(uz_j(1)-3.0d0*ct_j*xhat) - preRF2*uz_j(1) ) |
1439 |
+ |
dudy = dudy - sw*pref*( ri3*(uz_j(2)-3.0d0*ct_j*yhat) - preRF2*uz_j(2) ) |
1440 |
+ |
dudz = dudz - sw*pref*( ri3*(uz_j(3)-3.0d0*ct_j*zhat) - preRF2*uz_j(3) ) |
1441 |
+ |
|
1442 |
+ |
duduz_j(1) = duduz_j(1) - sw * pref * xhat * ( ri2 - preRF2*rij ) |
1443 |
+ |
duduz_j(2) = duduz_j(2) - sw * pref * yhat * ( ri2 - preRF2*rij ) |
1444 |
+ |
duduz_j(3) = duduz_j(3) - sw * pref * zhat * ( ri2 - preRF2*rij ) |
1445 |
+ |
|
1446 |
+ |
elseif (i_is_Dipole.and.j_is_Charge) then |
1447 |
+ |
mu_i = ElectrostaticMap(atid1)%dipole_moment |
1448 |
+ |
q_j = ElectrostaticMap(atid2)%charge |
1449 |
+ |
uz_i(1) = eFrame(3,atom1) |
1450 |
+ |
uz_i(2) = eFrame(6,atom1) |
1451 |
+ |
uz_i(3) = eFrame(9,atom1) |
1452 |
+ |
ct_i = uz_i(1)*xhat + uz_i(2)*yhat + uz_i(3)*zhat |
1453 |
+ |
|
1454 |
+ |
ri2 = riji * riji |
1455 |
+ |
ri3 = ri2 * riji |
1456 |
+ |
|
1457 |
+ |
pref = pre12 * q_j * mu_i |
1458 |
+ |
vterm = pref * ct_i * ( ri2 - preRF2*rij ) |
1459 |
+ |
rfpot = rfpot + sw*vterm |
1460 |
+ |
|
1461 |
+ |
dudx = dudx + sw*pref*( ri3*(uz_i(1)-3.0d0*ct_i*xhat) - preRF2*uz_i(1) ) |
1462 |
+ |
dudy = dudy + sw*pref*( ri3*(uz_i(2)-3.0d0*ct_i*yhat) - preRF2*uz_i(2) ) |
1463 |
+ |
dudz = dudz + sw*pref*( ri3*(uz_i(3)-3.0d0*ct_i*zhat) - preRF2*uz_i(3) ) |
1464 |
+ |
|
1465 |
+ |
duduz_i(1) = duduz_i(1) + sw * pref * xhat * ( ri2 - preRF2*rij ) |
1466 |
+ |
duduz_i(2) = duduz_i(2) + sw * pref * yhat * ( ri2 - preRF2*rij ) |
1467 |
+ |
duduz_i(3) = duduz_i(3) + sw * pref * zhat * ( ri2 - preRF2*rij ) |
1468 |
+ |
|
1469 |
+ |
endif |
1470 |
+ |
|
1471 |
+ |
! accumulate the forces and torques resulting from the RF self term |
1472 |
+ |
f(1,atom1) = f(1,atom1) + dudx |
1473 |
+ |
f(2,atom1) = f(2,atom1) + dudy |
1474 |
+ |
f(3,atom1) = f(3,atom1) + dudz |
1475 |
+ |
|
1476 |
+ |
f(1,atom2) = f(1,atom2) - dudx |
1477 |
+ |
f(2,atom2) = f(2,atom2) - dudy |
1478 |
+ |
f(3,atom2) = f(3,atom2) - dudz |
1479 |
+ |
|
1480 |
+ |
if (i_is_Dipole) then |
1481 |
+ |
t(1,atom1)=t(1,atom1) - uz_i(2)*duduz_i(3) + uz_i(3)*duduz_i(2) |
1482 |
+ |
t(2,atom1)=t(2,atom1) - uz_i(3)*duduz_i(1) + uz_i(1)*duduz_i(3) |
1483 |
+ |
t(3,atom1)=t(3,atom1) - uz_i(1)*duduz_i(2) + uz_i(2)*duduz_i(1) |
1484 |
+ |
elseif (j_is_Dipole) then |
1485 |
+ |
t(1,atom2)=t(1,atom2) - uz_j(2)*duduz_j(3) + uz_j(3)*duduz_j(2) |
1486 |
+ |
t(2,atom2)=t(2,atom2) - uz_j(3)*duduz_j(1) + uz_j(1)*duduz_j(3) |
1487 |
+ |
t(3,atom2)=t(3,atom2) - uz_j(1)*duduz_j(2) + uz_j(2)*duduz_j(1) |
1488 |
+ |
endif |
1489 |
+ |
|
1490 |
+ |
return |
1491 |
+ |
end subroutine rf_self_excludes |
1492 |
+ |
|
1493 |
|
end module electrostatic_module |