54 |
|
|
55 |
|
PRIVATE |
56 |
|
|
57 |
+ |
|
58 |
|
#define __FORTRAN90 |
59 |
+ |
#include "UseTheForce/DarkSide/fInteractionMap.h" |
60 |
|
#include "UseTheForce/DarkSide/fElectrostaticSummationMethod.h" |
61 |
+ |
#include "UseTheForce/DarkSide/fElectrostaticScreeningMethod.h" |
62 |
|
|
63 |
+ |
|
64 |
|
!! these prefactors convert the multipole interactions into kcal / mol |
65 |
|
!! all were computed assuming distances are measured in angstroms |
66 |
|
!! Charge-Charge, assuming charges are measured in electrons |
75 |
|
!! This unit is also known affectionately as an esu centi-barn. |
76 |
|
real(kind=dp), parameter :: pre14 = 69.13373_dp |
77 |
|
|
78 |
< |
!! variables to handle different summation methods for long-range electrostatics: |
78 |
> |
!! variables to handle different summation methods for long-range |
79 |
> |
!! electrostatics: |
80 |
|
integer, save :: summationMethod = NONE |
81 |
+ |
integer, save :: screeningMethod = UNDAMPED |
82 |
|
logical, save :: summationMethodChecked = .false. |
83 |
|
real(kind=DP), save :: defaultCutoff = 0.0_DP |
84 |
+ |
real(kind=DP), save :: defaultCutoff2 = 0.0_DP |
85 |
|
logical, save :: haveDefaultCutoff = .false. |
86 |
|
real(kind=DP), save :: dampingAlpha = 0.0_DP |
87 |
+ |
real(kind=DP), save :: alpha2 = 0.0_DP |
88 |
|
logical, save :: haveDampingAlpha = .false. |
89 |
< |
real(kind=DP), save :: dielectric = 0.0_DP |
89 |
> |
real(kind=DP), save :: dielectric = 1.0_DP |
90 |
|
logical, save :: haveDielectric = .false. |
83 |
– |
real(kind=DP), save :: constERFC = 0.0_DP |
91 |
|
real(kind=DP), save :: constEXP = 0.0_DP |
92 |
< |
logical, save :: haveDWAconstants = .false. |
93 |
< |
real(kind=dp), save :: rcuti = 0.0_dp |
94 |
< |
real(kind=dp), save :: rcuti2 = 0.0_dp |
95 |
< |
real(kind=dp), save :: rcuti3 = 0.0_dp |
96 |
< |
real(kind=dp), save :: rcuti4 = 0.0_dp |
97 |
< |
real(kind=dp), save :: alphaPi = 0.0_dp |
98 |
< |
real(kind=dp), save :: invRootPi = 0.0_dp |
99 |
< |
|
92 |
> |
real(kind=dp), save :: rcuti = 0.0_DP |
93 |
> |
real(kind=dp), save :: rcuti2 = 0.0_DP |
94 |
> |
real(kind=dp), save :: rcuti3 = 0.0_DP |
95 |
> |
real(kind=dp), save :: rcuti4 = 0.0_DP |
96 |
> |
real(kind=dp), save :: alphaPi = 0.0_DP |
97 |
> |
real(kind=dp), save :: invRootPi = 0.0_DP |
98 |
> |
real(kind=dp), save :: rrf = 1.0_DP |
99 |
> |
real(kind=dp), save :: rt = 1.0_DP |
100 |
> |
real(kind=dp), save :: rrfsq = 1.0_DP |
101 |
> |
real(kind=dp), save :: preRF = 0.0_DP |
102 |
> |
real(kind=dp), save :: preRF2 = 0.0_DP |
103 |
> |
real(kind=dp), save :: f0 = 1.0_DP |
104 |
> |
real(kind=dp), save :: f1 = 1.0_DP |
105 |
> |
real(kind=dp), save :: f2 = 0.0_DP |
106 |
> |
real(kind=dp), save :: f0c = 1.0_DP |
107 |
> |
real(kind=dp), save :: f1c = 1.0_DP |
108 |
> |
real(kind=dp), save :: f2c = 0.0_DP |
109 |
> |
|
110 |
|
#ifdef __IFC |
111 |
|
! error function for ifc version > 7. |
112 |
|
double precision, external :: derfc |
113 |
|
#endif |
114 |
|
|
115 |
|
public :: setElectrostaticSummationMethod |
116 |
+ |
public :: setScreeningMethod |
117 |
|
public :: setElectrostaticCutoffRadius |
118 |
< |
public :: setDampedWolfAlpha |
118 |
> |
public :: setDampingAlpha |
119 |
|
public :: setReactionFieldDielectric |
120 |
|
public :: newElectrostaticType |
121 |
|
public :: setCharge |
125 |
|
public :: doElectrostaticPair |
126 |
|
public :: getCharge |
127 |
|
public :: getDipoleMoment |
110 |
– |
public :: pre22 |
128 |
|
public :: destroyElectrostaticTypes |
129 |
+ |
public :: self_self |
130 |
+ |
public :: rf_self_excludes |
131 |
|
|
132 |
|
type :: Electrostatic |
133 |
|
integer :: c_ident |
157 |
|
|
158 |
|
end subroutine setElectrostaticSummationMethod |
159 |
|
|
160 |
< |
subroutine setElectrostaticCutoffRadius(thisRcut) |
160 |
> |
subroutine setScreeningMethod(the_SM) |
161 |
> |
integer, intent(in) :: the_SM |
162 |
> |
screeningMethod = the_SM |
163 |
> |
end subroutine setScreeningMethod |
164 |
> |
|
165 |
> |
subroutine setElectrostaticCutoffRadius(thisRcut, thisRsw) |
166 |
|
real(kind=dp), intent(in) :: thisRcut |
167 |
+ |
real(kind=dp), intent(in) :: thisRsw |
168 |
|
defaultCutoff = thisRcut |
169 |
+ |
rrf = defaultCutoff |
170 |
+ |
rt = thisRsw |
171 |
|
haveDefaultCutoff = .true. |
172 |
|
end subroutine setElectrostaticCutoffRadius |
173 |
|
|
174 |
< |
subroutine setDampedWolfAlpha(thisAlpha) |
174 |
> |
subroutine setDampingAlpha(thisAlpha) |
175 |
|
real(kind=dp), intent(in) :: thisAlpha |
176 |
|
dampingAlpha = thisAlpha |
177 |
+ |
alpha2 = dampingAlpha*dampingAlpha |
178 |
|
haveDampingAlpha = .true. |
179 |
< |
end subroutine setDampedWolfAlpha |
179 |
> |
end subroutine setDampingAlpha |
180 |
|
|
181 |
|
subroutine setReactionFieldDielectric(thisDielectric) |
182 |
|
real(kind=dp), intent(in) :: thisDielectric |
405 |
|
rcuti3 = rcuti2*rcuti |
406 |
|
rcuti4 = rcuti2*rcuti2 |
407 |
|
|
408 |
< |
if (summationMethod .eq. DAMPED_WOLF) then |
409 |
< |
if (.not.haveDWAconstants) then |
410 |
< |
|
383 |
< |
if (.not.haveDampingAlpha) then |
384 |
< |
call handleError("checkSummationMethod", "no Damping Alpha set!") |
385 |
< |
endif |
386 |
< |
|
387 |
< |
if (.not.haveDefaultCutoff) then |
388 |
< |
call handleError("checkSummationMethod", "no Default Cutoff set!") |
389 |
< |
endif |
390 |
< |
|
391 |
< |
constEXP = exp(-dampingAlpha*dampingAlpha*defaultCutoff*defaultCutoff) |
392 |
< |
constERFC = derfc(dampingAlpha*defaultCutoff) |
393 |
< |
invRootPi = 0.56418958354775628695d0 |
394 |
< |
alphaPi = 2*dampingAlpha*invRootPi |
395 |
< |
|
396 |
< |
haveDWAconstants = .true. |
408 |
> |
if (screeningMethod .eq. DAMPED) then |
409 |
> |
if (.not.haveDampingAlpha) then |
410 |
> |
call handleError("checkSummationMethod", "no Damping Alpha set!") |
411 |
|
endif |
412 |
+ |
|
413 |
+ |
if (.not.haveDefaultCutoff) then |
414 |
+ |
call handleError("checkSummationMethod", "no Default Cutoff set!") |
415 |
+ |
endif |
416 |
+ |
|
417 |
+ |
constEXP = exp(-alpha2*defaultCutoff*defaultCutoff) |
418 |
+ |
invRootPi = 0.56418958354775628695d0 |
419 |
+ |
alphaPi = 2.0d0*dampingAlpha*invRootPi |
420 |
+ |
f0c = derfc(dampingAlpha*defaultCutoff) |
421 |
+ |
f1c = alphaPi*defaultCutoff*constEXP + f0c |
422 |
+ |
f2c = alphaPi*2.0d0*alpha2*constEXP*rcuti2 |
423 |
+ |
|
424 |
|
endif |
425 |
|
|
426 |
|
if (summationMethod .eq. REACTION_FIELD) then |
427 |
< |
if (.not.haveDielectric) then |
428 |
< |
call handleError("checkSummationMethod", "no reaction field Dielectric set!") |
427 |
> |
if (haveDielectric) then |
428 |
> |
defaultCutoff2 = defaultCutoff*defaultCutoff |
429 |
> |
preRF = (dielectric-1.0d0) / & |
430 |
> |
((2.0d0*dielectric+1.0d0)*defaultCutoff2*defaultCutoff) |
431 |
> |
preRF2 = 2.0d0*preRF |
432 |
> |
else |
433 |
> |
call handleError("checkSummationMethod", "Dielectric not set") |
434 |
|
endif |
435 |
+ |
|
436 |
|
endif |
437 |
|
|
438 |
|
summationMethodChecked = .true. |
439 |
|
end subroutine checkSummationMethod |
440 |
|
|
441 |
|
|
410 |
– |
|
442 |
|
subroutine doElectrostaticPair(atom1, atom2, d, rij, r2, sw, & |
443 |
|
vpair, fpair, pot, eFrame, f, t, do_pot) |
444 |
|
|
450 |
|
real(kind=dp), intent(in) :: rij, r2, sw |
451 |
|
real(kind=dp), intent(in), dimension(3) :: d |
452 |
|
real(kind=dp), intent(inout) :: vpair |
453 |
< |
real(kind=dp), intent(inout), dimension(3) :: fpair |
453 |
> |
real(kind=dp), intent(inout), dimension(3) :: fpair |
454 |
|
|
455 |
|
real( kind = dp ) :: pot |
456 |
|
real( kind = dp ), dimension(9,nLocal) :: eFrame |
457 |
|
real( kind = dp ), dimension(3,nLocal) :: f |
458 |
+ |
real( kind = dp ), dimension(3,nLocal) :: felec |
459 |
|
real( kind = dp ), dimension(3,nLocal) :: t |
460 |
|
|
461 |
|
real (kind = dp), dimension(3) :: ux_i, uy_i, uz_i |
473 |
|
real (kind=dp) :: cx_i, cy_i, cz_i |
474 |
|
real (kind=dp) :: cx_j, cy_j, cz_j |
475 |
|
real (kind=dp) :: cx2, cy2, cz2 |
476 |
< |
real (kind=dp) :: ct_i, ct_j, ct_ij, a1 |
476 |
> |
real (kind=dp) :: ct_i, ct_j, ct_ij, a0, a1 |
477 |
|
real (kind=dp) :: riji, ri, ri2, ri3, ri4 |
478 |
|
real (kind=dp) :: pref, vterm, epot, dudr, vterm1, vterm2 |
479 |
|
real (kind=dp) :: xhat, yhat, zhat |
480 |
|
real (kind=dp) :: dudx, dudy, dudz |
481 |
|
real (kind=dp) :: scale, sc2, bigR |
482 |
< |
real (kind=dp) :: varERFC, varEXP |
482 |
> |
real (kind=dp) :: varEXP |
483 |
> |
real (kind=dp) :: pot_term |
484 |
> |
real (kind=dp) :: preVal, rfVal |
485 |
|
|
486 |
|
if (.not.allocated(ElectrostaticMap)) then |
487 |
|
call handleError("electrostatic", "no ElectrostaticMap was present before first call of do_electrostatic_pair!") |
490 |
|
|
491 |
|
if (.not.summationMethodChecked) then |
492 |
|
call checkSummationMethod() |
459 |
– |
|
493 |
|
endif |
494 |
|
|
462 |
– |
|
495 |
|
#ifdef IS_MPI |
496 |
|
me1 = atid_Row(atom1) |
497 |
|
me2 = atid_Col(atom2) |
499 |
|
me1 = atid(atom1) |
500 |
|
me2 = atid(atom2) |
501 |
|
#endif |
502 |
+ |
|
503 |
+ |
!!$ if (rij .ge. defaultCutoff) then |
504 |
+ |
!!$ write(*,*) 'warning: rij = ', rij, ' rcut = ', defaultCutoff, ' sw = ', sw |
505 |
+ |
!!$ endif |
506 |
|
|
507 |
|
!! some variables we'll need independent of electrostatic type: |
508 |
|
|
509 |
|
riji = 1.0d0 / rij |
510 |
< |
|
510 |
> |
|
511 |
|
xhat = d(1) * riji |
512 |
|
yhat = d(2) * riji |
513 |
|
zhat = d(3) * riji |
647 |
|
|
648 |
|
if (j_is_Charge) then |
649 |
|
|
650 |
< |
if (summationMethod .eq. UNDAMPED_WOLF) then |
650 |
> |
if (summationMethod .eq. SHIFTED_POTENTIAL) then |
651 |
> |
if (screeningMethod .eq. DAMPED) then |
652 |
> |
f0 = derfc(dampingAlpha*rij) |
653 |
> |
varEXP = exp(-alpha2*rij*rij) |
654 |
> |
f1 = alphaPi*rij*varEXP + f0c |
655 |
> |
endif |
656 |
|
|
657 |
< |
vterm = pre11 * q_i * q_j * (riji - rcuti) |
657 |
> |
vterm = pre11 * q_i * q_j * (riji*f0 - rcuti*f0c) |
658 |
|
vpair = vpair + vterm |
659 |
|
epot = epot + sw*vterm |
660 |
|
|
661 |
< |
dudr = -sw*pre11*q_i*q_j * (riji*riji*riji - rcuti2*rcuti) |
661 |
> |
dudr = -sw*pre11*q_i*q_j * riji * riji * f1 |
662 |
|
|
663 |
< |
dudx = dudx + dudr * d(1) |
664 |
< |
dudy = dudy + dudr * d(2) |
665 |
< |
dudz = dudz + dudr * d(3) |
663 |
> |
dudx = dudx + dudr * xhat |
664 |
> |
dudy = dudy + dudr * yhat |
665 |
> |
dudz = dudz + dudr * zhat |
666 |
|
|
667 |
< |
elseif (summationMethod .eq. DAMPED_WOLF) then |
667 |
> |
elseif (summationMethod .eq. SHIFTED_FORCE) then |
668 |
> |
if (screeningMethod .eq. DAMPED) then |
669 |
> |
f0 = derfc(dampingAlpha*rij) |
670 |
> |
varEXP = exp(-alpha2*rij*rij) |
671 |
> |
f1 = alphaPi*rij*varEXP + f0 |
672 |
> |
endif |
673 |
|
|
674 |
< |
varERFC = derfc(dampingAlpha*rij) |
675 |
< |
varEXP = exp(-dampingAlpha*dampingAlpha*rij*rij) |
676 |
< |
vterm = pre11 * q_i * q_j * (varERFC*riji - constERFC*rcuti) |
674 |
> |
vterm = pre11 * q_i * q_j * ( riji*f0 - rcuti*f0c + & |
675 |
> |
f1c*rcuti2*(rij-defaultCutoff) ) |
676 |
> |
|
677 |
|
vpair = vpair + vterm |
678 |
|
epot = epot + sw*vterm |
679 |
|
|
680 |
< |
dudr = -sw*pre11*q_i*q_j * ( riji*(varERFC*riji*riji & |
681 |
< |
+ alphaPi*varEXP) & |
682 |
< |
- rcuti*(constERFC*rcuti2 & |
683 |
< |
+ alphaPi*constEXP) ) |
680 |
> |
dudr = -sw*pre11*q_i*q_j * (riji*riji*f1 - rcuti2*f1c) |
681 |
> |
|
682 |
> |
dudx = dudx + dudr * xhat |
683 |
> |
dudy = dudy + dudr * yhat |
684 |
> |
dudz = dudz + dudr * zhat |
685 |
> |
|
686 |
> |
elseif (summationMethod .eq. REACTION_FIELD) then |
687 |
> |
preVal = pre11 * q_i * q_j |
688 |
> |
rfVal = preRF*rij*rij |
689 |
> |
vterm = preVal * ( riji + rfVal ) |
690 |
|
|
691 |
< |
dudx = dudx + dudr * d(1) |
692 |
< |
dudy = dudy + dudr * d(2) |
693 |
< |
dudz = dudz + dudr * d(3) |
691 |
> |
vpair = vpair + vterm |
692 |
> |
epot = epot + sw*vterm |
693 |
> |
|
694 |
> |
dudr = sw * preVal * ( 2.0d0*rfVal - riji )*riji |
695 |
> |
|
696 |
> |
dudx = dudx + dudr * xhat |
697 |
> |
dudy = dudy + dudr * yhat |
698 |
> |
dudz = dudz + dudr * zhat |
699 |
|
|
700 |
|
else |
644 |
– |
|
701 |
|
vterm = pre11 * q_i * q_j * riji |
702 |
|
vpair = vpair + vterm |
703 |
|
epot = epot + sw*vterm |
716 |
|
|
717 |
|
pref = pre12 * q_i * mu_j |
718 |
|
|
719 |
< |
if (summationMethod .eq. UNDAMPED_WOLF) then |
719 |
> |
!!$ if (summationMethod .eq. UNDAMPED_WOLF) then |
720 |
> |
!!$ ri2 = riji * riji |
721 |
> |
!!$ ri3 = ri2 * riji |
722 |
> |
!!$ |
723 |
> |
!!$ pref = pre12 * q_i * mu_j |
724 |
> |
!!$ vterm = - pref * ct_j * (ri2 - rcuti2) |
725 |
> |
!!$ vpair = vpair + vterm |
726 |
> |
!!$ epot = epot + sw*vterm |
727 |
> |
!!$ |
728 |
> |
!!$ !! this has a + sign in the () because the rij vector is |
729 |
> |
!!$ !! r_j - r_i and the charge-dipole potential takes the origin |
730 |
> |
!!$ !! as the point dipole, which is atom j in this case. |
731 |
> |
!!$ |
732 |
> |
!!$ dudx = dudx - sw*pref * ( ri3*( uz_j(1) - 3.0d0*ct_j*xhat) & |
733 |
> |
!!$ - rcuti3*( uz_j(1) - 3.0d0*ct_j*d(1)*rcuti ) ) |
734 |
> |
!!$ dudy = dudy - sw*pref * ( ri3*( uz_j(2) - 3.0d0*ct_j*yhat) & |
735 |
> |
!!$ - rcuti3*( uz_j(2) - 3.0d0*ct_j*d(2)*rcuti ) ) |
736 |
> |
!!$ dudz = dudz - sw*pref * ( ri3*( uz_j(3) - 3.0d0*ct_j*zhat) & |
737 |
> |
!!$ - rcuti3*( uz_j(3) - 3.0d0*ct_j*d(3)*rcuti ) ) |
738 |
> |
!!$ |
739 |
> |
!!$ duduz_j(1) = duduz_j(1) - sw*pref*( ri2*xhat - d(1)*rcuti3 ) |
740 |
> |
!!$ duduz_j(2) = duduz_j(2) - sw*pref*( ri2*yhat - d(2)*rcuti3 ) |
741 |
> |
!!$ duduz_j(3) = duduz_j(3) - sw*pref*( ri2*zhat - d(3)*rcuti3 ) |
742 |
> |
!!$ |
743 |
> |
!!$ elseif (summationMethod .eq. REACTION_FIELD) then |
744 |
> |
|
745 |
> |
if (summationMethod .eq. REACTION_FIELD) then |
746 |
|
ri2 = riji * riji |
747 |
|
ri3 = ri2 * riji |
748 |
< |
|
748 |
> |
|
749 |
|
pref = pre12 * q_i * mu_j |
750 |
< |
vterm = - pref * ct_j * (ri2 - rcuti2) |
750 |
> |
vterm = - pref * ct_j * ( ri2 - preRF2*rij ) |
751 |
|
vpair = vpair + vterm |
752 |
|
epot = epot + sw*vterm |
753 |
|
|
755 |
|
!! r_j - r_i and the charge-dipole potential takes the origin |
756 |
|
!! as the point dipole, which is atom j in this case. |
757 |
|
|
758 |
< |
dudx = dudx - sw*pref * ( ri3*( uz_j(1) - 3.0d0*ct_j*xhat) & |
759 |
< |
- rcuti3*( uz_j(1) - 3.0d0*ct_j*d(1)*rcuti ) ) |
760 |
< |
dudy = dudy - sw*pref * ( ri3*( uz_j(2) - 3.0d0*ct_j*yhat) & |
761 |
< |
- rcuti3*( uz_j(2) - 3.0d0*ct_j*d(2)*rcuti ) ) |
762 |
< |
dudz = dudz - sw*pref * ( ri3*( uz_j(3) - 3.0d0*ct_j*zhat) & |
763 |
< |
- rcuti3*( uz_j(3) - 3.0d0*ct_j*d(3)*rcuti ) ) |
764 |
< |
|
765 |
< |
duduz_j(1) = duduz_j(1) - sw*pref*( ri2*xhat - d(1)*rcuti3 ) |
766 |
< |
duduz_j(2) = duduz_j(2) - sw*pref*( ri2*yhat - d(2)*rcuti3 ) |
685 |
< |
duduz_j(3) = duduz_j(3) - sw*pref*( ri2*zhat - d(3)*rcuti3 ) |
758 |
> |
dudx = dudx - sw*pref*( ri3*(uz_j(1) - 3.0d0*ct_j*xhat) - & |
759 |
> |
preRF2*uz_j(1) ) |
760 |
> |
dudy = dudy - sw*pref*( ri3*(uz_j(2) - 3.0d0*ct_j*yhat) - & |
761 |
> |
preRF2*uz_j(2) ) |
762 |
> |
dudz = dudz - sw*pref*( ri3*(uz_j(3) - 3.0d0*ct_j*zhat) - & |
763 |
> |
preRF2*uz_j(3) ) |
764 |
> |
duduz_j(1) = duduz_j(1) - sw*pref * xhat * ( ri2 - preRF2*rij ) |
765 |
> |
duduz_j(2) = duduz_j(2) - sw*pref * yhat * ( ri2 - preRF2*rij ) |
766 |
> |
duduz_j(3) = duduz_j(3) - sw*pref * zhat * ( ri2 - preRF2*rij ) |
767 |
|
|
768 |
|
else |
769 |
|
if (j_is_SplitDipole) then |
807 |
|
cy2 = cy_j * cy_j |
808 |
|
cz2 = cz_j * cz_j |
809 |
|
|
810 |
< |
if (summationMethod .eq. UNDAMPED_WOLF) then |
810 |
> |
!!$ if (summationMethod .eq. UNDAMPED_WOLF) then |
811 |
> |
!!$ pref = pre14 * q_i / 3.0_dp |
812 |
> |
!!$ vterm1 = pref * ri3*( qxx_j * (3.0_dp*cx2 - 1.0_dp) + & |
813 |
> |
!!$ qyy_j * (3.0_dp*cy2 - 1.0_dp) + & |
814 |
> |
!!$ qzz_j * (3.0_dp*cz2 - 1.0_dp) ) |
815 |
> |
!!$ vterm2 = pref * rcuti3*( qxx_j * (3.0_dp*cx2 - 1.0_dp) + & |
816 |
> |
!!$ qyy_j * (3.0_dp*cy2 - 1.0_dp) + & |
817 |
> |
!!$ qzz_j * (3.0_dp*cz2 - 1.0_dp) ) |
818 |
> |
!!$ vpair = vpair + ( vterm1 - vterm2 ) |
819 |
> |
!!$ epot = epot + sw*( vterm1 - vterm2 ) |
820 |
> |
!!$ |
821 |
> |
!!$ dudx = dudx - (5.0_dp * & |
822 |
> |
!!$ (vterm1*riji*xhat - vterm2*rcuti2*d(1))) + sw*pref * ( & |
823 |
> |
!!$ (ri4 - rcuti4)*(qxx_j*(6.0_dp*cx_j*ux_j(1)) - & |
824 |
> |
!!$ qxx_j*2.0_dp*(xhat - rcuti*d(1))) + & |
825 |
> |
!!$ (ri4 - rcuti4)*(qyy_j*(6.0_dp*cy_j*uy_j(1)) - & |
826 |
> |
!!$ qyy_j*2.0_dp*(xhat - rcuti*d(1))) + & |
827 |
> |
!!$ (ri4 - rcuti4)*(qzz_j*(6.0_dp*cz_j*uz_j(1)) - & |
828 |
> |
!!$ qzz_j*2.0_dp*(xhat - rcuti*d(1))) ) |
829 |
> |
!!$ dudy = dudy - (5.0_dp * & |
830 |
> |
!!$ (vterm1*riji*yhat - vterm2*rcuti2*d(2))) + sw*pref * ( & |
831 |
> |
!!$ (ri4 - rcuti4)*(qxx_j*(6.0_dp*cx_j*ux_j(2)) - & |
832 |
> |
!!$ qxx_j*2.0_dp*(yhat - rcuti*d(2))) + & |
833 |
> |
!!$ (ri4 - rcuti4)*(qyy_j*(6.0_dp*cy_j*uy_j(2)) - & |
834 |
> |
!!$ qyy_j*2.0_dp*(yhat - rcuti*d(2))) + & |
835 |
> |
!!$ (ri4 - rcuti4)*(qzz_j*(6.0_dp*cz_j*uz_j(2)) - & |
836 |
> |
!!$ qzz_j*2.0_dp*(yhat - rcuti*d(2))) ) |
837 |
> |
!!$ dudz = dudz - (5.0_dp * & |
838 |
> |
!!$ (vterm1*riji*zhat - vterm2*rcuti2*d(3))) + sw*pref * ( & |
839 |
> |
!!$ (ri4 - rcuti4)*(qxx_j*(6.0_dp*cx_j*ux_j(3)) - & |
840 |
> |
!!$ qxx_j*2.0_dp*(zhat - rcuti*d(3))) + & |
841 |
> |
!!$ (ri4 - rcuti4)*(qyy_j*(6.0_dp*cy_j*uy_j(3)) - & |
842 |
> |
!!$ qyy_j*2.0_dp*(zhat - rcuti*d(3))) + & |
843 |
> |
!!$ (ri4 - rcuti4)*(qzz_j*(6.0_dp*cz_j*uz_j(3)) - & |
844 |
> |
!!$ qzz_j*2.0_dp*(zhat - rcuti*d(3))) ) |
845 |
> |
!!$ |
846 |
> |
!!$ dudux_j(1) = dudux_j(1) + sw*pref*(ri3*(qxx_j*6.0_dp*cx_j*xhat) -& |
847 |
> |
!!$ rcuti4*(qxx_j*6.0_dp*cx_j*d(1))) |
848 |
> |
!!$ dudux_j(2) = dudux_j(2) + sw*pref*(ri3*(qxx_j*6.0_dp*cx_j*yhat) -& |
849 |
> |
!!$ rcuti4*(qxx_j*6.0_dp*cx_j*d(2))) |
850 |
> |
!!$ dudux_j(3) = dudux_j(3) + sw*pref*(ri3*(qxx_j*6.0_dp*cx_j*zhat) -& |
851 |
> |
!!$ rcuti4*(qxx_j*6.0_dp*cx_j*d(3))) |
852 |
> |
!!$ |
853 |
> |
!!$ duduy_j(1) = duduy_j(1) + sw*pref*(ri3*(qyy_j*6.0_dp*cy_j*xhat) -& |
854 |
> |
!!$ rcuti4*(qyy_j*6.0_dp*cx_j*d(1))) |
855 |
> |
!!$ duduy_j(2) = duduy_j(2) + sw*pref*(ri3*(qyy_j*6.0_dp*cy_j*yhat) -& |
856 |
> |
!!$ rcuti4*(qyy_j*6.0_dp*cx_j*d(2))) |
857 |
> |
!!$ duduy_j(3) = duduy_j(3) + sw*pref*(ri3*(qyy_j*6.0_dp*cy_j*zhat) -& |
858 |
> |
!!$ rcuti4*(qyy_j*6.0_dp*cx_j*d(3))) |
859 |
> |
!!$ |
860 |
> |
!!$ duduz_j(1) = duduz_j(1) + sw*pref*(ri3*(qzz_j*6.0_dp*cz_j*xhat) -& |
861 |
> |
!!$ rcuti4*(qzz_j*6.0_dp*cx_j*d(1))) |
862 |
> |
!!$ duduz_j(2) = duduz_j(2) + sw*pref*(ri3*(qzz_j*6.0_dp*cz_j*yhat) -& |
863 |
> |
!!$ rcuti4*(qzz_j*6.0_dp*cx_j*d(2))) |
864 |
> |
!!$ duduz_j(3) = duduz_j(3) + sw*pref*(ri3*(qzz_j*6.0_dp*cz_j*zhat) -& |
865 |
> |
!!$ rcuti4*(qzz_j*6.0_dp*cx_j*d(3))) |
866 |
> |
!!$ |
867 |
> |
!!$ else |
868 |
|
pref = pre14 * q_i / 3.0_dp |
731 |
– |
vterm1 = pref * ri3*( qxx_j * (3.0_dp*cx2 - 1.0_dp) + & |
732 |
– |
qyy_j * (3.0_dp*cy2 - 1.0_dp) + & |
733 |
– |
qzz_j * (3.0_dp*cz2 - 1.0_dp) ) |
734 |
– |
vterm2 = pref * rcuti3*( qxx_j * (3.0_dp*cx2 - 1.0_dp) + & |
735 |
– |
qyy_j * (3.0_dp*cy2 - 1.0_dp) + & |
736 |
– |
qzz_j * (3.0_dp*cz2 - 1.0_dp) ) |
737 |
– |
vpair = vpair + ( vterm1 - vterm2 ) |
738 |
– |
epot = epot + sw*( vterm1 - vterm2 ) |
739 |
– |
|
740 |
– |
dudx = dudx - (5.0_dp * & |
741 |
– |
(vterm1*riji*xhat - vterm2*rcuti2*d(1))) + sw*pref * ( & |
742 |
– |
(ri4 - rcuti4)*(qxx_j*(6.0_dp*cx_j*ux_j(1)) - & |
743 |
– |
qxx_j*2.0_dp*(xhat - rcuti*d(1))) + & |
744 |
– |
(ri4 - rcuti4)*(qyy_j*(6.0_dp*cy_j*uy_j(1)) - & |
745 |
– |
qyy_j*2.0_dp*(xhat - rcuti*d(1))) + & |
746 |
– |
(ri4 - rcuti4)*(qzz_j*(6.0_dp*cz_j*uz_j(1)) - & |
747 |
– |
qzz_j*2.0_dp*(xhat - rcuti*d(1))) ) |
748 |
– |
dudy = dudy - (5.0_dp * & |
749 |
– |
(vterm1*riji*yhat - vterm2*rcuti2*d(2))) + sw*pref * ( & |
750 |
– |
(ri4 - rcuti4)*(qxx_j*(6.0_dp*cx_j*ux_j(2)) - & |
751 |
– |
qxx_j*2.0_dp*(yhat - rcuti*d(2))) + & |
752 |
– |
(ri4 - rcuti4)*(qyy_j*(6.0_dp*cy_j*uy_j(2)) - & |
753 |
– |
qyy_j*2.0_dp*(yhat - rcuti*d(2))) + & |
754 |
– |
(ri4 - rcuti4)*(qzz_j*(6.0_dp*cz_j*uz_j(2)) - & |
755 |
– |
qzz_j*2.0_dp*(yhat - rcuti*d(2))) ) |
756 |
– |
dudz = dudz - (5.0_dp * & |
757 |
– |
(vterm1*riji*zhat - vterm2*rcuti2*d(3))) + sw*pref * ( & |
758 |
– |
(ri4 - rcuti4)*(qxx_j*(6.0_dp*cx_j*ux_j(3)) - & |
759 |
– |
qxx_j*2.0_dp*(zhat - rcuti*d(3))) + & |
760 |
– |
(ri4 - rcuti4)*(qyy_j*(6.0_dp*cy_j*uy_j(3)) - & |
761 |
– |
qyy_j*2.0_dp*(zhat - rcuti*d(3))) + & |
762 |
– |
(ri4 - rcuti4)*(qzz_j*(6.0_dp*cz_j*uz_j(3)) - & |
763 |
– |
qzz_j*2.0_dp*(zhat - rcuti*d(3))) ) |
764 |
– |
|
765 |
– |
dudux_j(1) = dudux_j(1) + sw*pref*(ri3*(qxx_j*6.0_dp*cx_j*xhat) -& |
766 |
– |
rcuti4*(qxx_j*6.0_dp*cx_j*d(1))) |
767 |
– |
dudux_j(2) = dudux_j(2) + sw*pref*(ri3*(qxx_j*6.0_dp*cx_j*yhat) -& |
768 |
– |
rcuti4*(qxx_j*6.0_dp*cx_j*d(2))) |
769 |
– |
dudux_j(3) = dudux_j(3) + sw*pref*(ri3*(qxx_j*6.0_dp*cx_j*zhat) -& |
770 |
– |
rcuti4*(qxx_j*6.0_dp*cx_j*d(3))) |
771 |
– |
|
772 |
– |
duduy_j(1) = duduy_j(1) + sw*pref*(ri3*(qyy_j*6.0_dp*cy_j*xhat) -& |
773 |
– |
rcuti4*(qyy_j*6.0_dp*cx_j*d(1))) |
774 |
– |
duduy_j(2) = duduy_j(2) + sw*pref*(ri3*(qyy_j*6.0_dp*cy_j*yhat) -& |
775 |
– |
rcuti4*(qyy_j*6.0_dp*cx_j*d(2))) |
776 |
– |
duduy_j(3) = duduy_j(3) + sw*pref*(ri3*(qyy_j*6.0_dp*cy_j*zhat) -& |
777 |
– |
rcuti4*(qyy_j*6.0_dp*cx_j*d(3))) |
778 |
– |
|
779 |
– |
duduz_j(1) = duduz_j(1) + sw*pref*(ri3*(qzz_j*6.0_dp*cz_j*xhat) -& |
780 |
– |
rcuti4*(qzz_j*6.0_dp*cx_j*d(1))) |
781 |
– |
duduz_j(2) = duduz_j(2) + sw*pref*(ri3*(qzz_j*6.0_dp*cz_j*yhat) -& |
782 |
– |
rcuti4*(qzz_j*6.0_dp*cx_j*d(2))) |
783 |
– |
duduz_j(3) = duduz_j(3) + sw*pref*(ri3*(qzz_j*6.0_dp*cz_j*zhat) -& |
784 |
– |
rcuti4*(qzz_j*6.0_dp*cx_j*d(3))) |
785 |
– |
|
786 |
– |
else |
787 |
– |
pref = pre14 * q_i / 3.0_dp |
869 |
|
vterm = pref * ri3 * (qxx_j * (3.0_dp*cx2 - 1.0_dp) + & |
870 |
|
qyy_j * (3.0_dp*cy2 - 1.0_dp) + & |
871 |
|
qzz_j * (3.0_dp*cz2 - 1.0_dp)) |
897 |
|
duduz_j(2) = duduz_j(2) + sw*pref * ri3*(qzz_j*6.0_dp*cz_j*yhat) |
898 |
|
duduz_j(3) = duduz_j(3) + sw*pref * ri3*(qzz_j*6.0_dp*cz_j*zhat) |
899 |
|
|
900 |
< |
endif |
900 |
> |
!!$ endif |
901 |
|
endif |
902 |
|
endif |
903 |
|
|
905 |
|
|
906 |
|
if (j_is_Charge) then |
907 |
|
|
908 |
< |
pref = pre12 * q_j * mu_i |
828 |
< |
|
829 |
< |
if (summationMethod .eq. UNDAMPED_WOLF) then |
908 |
> |
if (summationMethod .eq. SHIFTED_POTENTIAL) then |
909 |
|
ri2 = riji * riji |
910 |
|
ri3 = ri2 * riji |
911 |
+ |
|
912 |
+ |
pref = pre12 * q_j * mu_i |
913 |
+ |
pot_term = ri2 - rcuti2 |
914 |
+ |
vterm = pref * ct_i * pot_term |
915 |
+ |
vpair = vpair + vterm |
916 |
+ |
epot = epot + sw*vterm |
917 |
+ |
|
918 |
+ |
dudx = dudx + sw*pref * ( ri3*(uz_i(1)-3.0d0*ct_i*xhat) ) |
919 |
+ |
dudy = dudy + sw*pref * ( ri3*(uz_i(2)-3.0d0*ct_i*yhat) ) |
920 |
+ |
dudz = dudz + sw*pref * ( ri3*(uz_i(3)-3.0d0*ct_i*zhat) ) |
921 |
+ |
|
922 |
+ |
duduz_i(1) = duduz_i(1) + sw*pref * xhat * pot_term |
923 |
+ |
duduz_i(2) = duduz_i(2) + sw*pref * yhat * pot_term |
924 |
+ |
duduz_i(3) = duduz_i(3) + sw*pref * zhat * pot_term |
925 |
|
|
926 |
+ |
elseif (summationMethod .eq. SHIFTED_FORCE) then |
927 |
+ |
ri2 = riji * riji |
928 |
+ |
ri3 = ri2 * riji |
929 |
+ |
|
930 |
|
pref = pre12 * q_j * mu_i |
931 |
< |
vterm = pref * ct_i * (ri2 - rcuti2) |
931 |
> |
pot_term = ri2 - rcuti2 + 2.0d0*rcuti3*( rij - defaultCutoff ) |
932 |
> |
vterm = pref * ct_i * pot_term |
933 |
|
vpair = vpair + vterm |
934 |
|
epot = epot + sw*vterm |
935 |
|
|
936 |
< |
!! this has a + sign in the () because the rij vector is |
937 |
< |
!! r_j - r_i and the charge-dipole potential takes the origin |
938 |
< |
!! as the point dipole, which is atom j in this case. |
936 |
> |
dudx = dudx + sw*pref * ( (ri3-rcuti3)*(uz_i(1)-3.0d0*ct_i*xhat) ) |
937 |
> |
dudy = dudy + sw*pref * ( (ri3-rcuti3)*(uz_i(2)-3.0d0*ct_i*yhat) ) |
938 |
> |
dudz = dudz + sw*pref * ( (ri3-rcuti3)*(uz_i(3)-3.0d0*ct_i*zhat) ) |
939 |
|
|
940 |
< |
dudx = dudx + sw*pref * ( ri3*( uz_i(1) - 3.0d0*ct_i*xhat) & |
941 |
< |
- rcuti3*( uz_i(1) - 3.0d0*ct_i*d(1)*rcuti ) ) |
942 |
< |
dudy = dudy + sw*pref * ( ri3*( uz_i(2) - 3.0d0*ct_i*yhat) & |
943 |
< |
- rcuti3*( uz_i(2) - 3.0d0*ct_i*d(2)*rcuti ) ) |
944 |
< |
dudz = dudz + sw*pref * ( ri3*( uz_i(3) - 3.0d0*ct_i*zhat) & |
945 |
< |
- rcuti3*( uz_i(3) - 3.0d0*ct_i*d(3)*rcuti ) ) |
940 |
> |
duduz_i(1) = duduz_i(1) + sw*pref * xhat * pot_term |
941 |
> |
duduz_i(2) = duduz_i(2) + sw*pref * yhat * pot_term |
942 |
> |
duduz_i(3) = duduz_i(3) + sw*pref * zhat * pot_term |
943 |
> |
|
944 |
> |
elseif (summationMethod .eq. REACTION_FIELD) then |
945 |
> |
ri2 = riji * riji |
946 |
> |
ri3 = ri2 * riji |
947 |
> |
|
948 |
> |
pref = pre12 * q_j * mu_i |
949 |
> |
vterm = pref * ct_i * ( ri2 - preRF2*rij ) |
950 |
> |
vpair = vpair + vterm |
951 |
> |
epot = epot + sw*vterm |
952 |
|
|
953 |
< |
duduz_i(1) = duduz_i(1) - sw*pref*( ri2*xhat - d(1)*rcuti3 ) |
954 |
< |
duduz_i(2) = duduz_i(2) - sw*pref*( ri2*yhat - d(2)*rcuti3 ) |
955 |
< |
duduz_i(3) = duduz_i(3) - sw*pref*( ri2*zhat - d(3)*rcuti3 ) |
953 |
> |
dudx = dudx + sw*pref * ( ri3*(uz_i(1) - 3.0d0*ct_i*xhat) - & |
954 |
> |
preRF2*uz_i(1) ) |
955 |
> |
dudy = dudy + sw*pref * ( ri3*(uz_i(2) - 3.0d0*ct_i*yhat) - & |
956 |
> |
preRF2*uz_i(2) ) |
957 |
> |
dudz = dudz + sw*pref * ( ri3*(uz_i(3) - 3.0d0*ct_i*zhat) - & |
958 |
> |
preRF2*uz_i(3) ) |
959 |
> |
|
960 |
> |
duduz_i(1) = duduz_i(1) + sw*pref * xhat * ( ri2 - preRF2*rij ) |
961 |
> |
duduz_i(2) = duduz_i(2) + sw*pref * yhat * ( ri2 - preRF2*rij ) |
962 |
> |
duduz_i(3) = duduz_i(3) + sw*pref * zhat * ( ri2 - preRF2*rij ) |
963 |
|
|
964 |
|
else |
965 |
|
if (i_is_SplitDipole) then |
991 |
|
endif |
992 |
|
|
993 |
|
if (j_is_Dipole) then |
994 |
+ |
ct_ij = uz_i(1)*uz_j(1) + uz_i(2)*uz_j(2) + uz_i(3)*uz_j(3) |
995 |
+ |
|
996 |
+ |
ri2 = riji * riji |
997 |
+ |
ri3 = ri2 * riji |
998 |
+ |
ri4 = ri2 * ri2 |
999 |
+ |
|
1000 |
+ |
pref = pre22 * mu_i * mu_j |
1001 |
|
|
1002 |
< |
if (summationMethod .eq. UNDAMPED_WOLF) then |
1003 |
< |
ri2 = riji * riji |
1004 |
< |
ri3 = ri2 * riji |
1005 |
< |
ri4 = ri2 * ri2 |
1006 |
< |
|
1007 |
< |
pref = pre22 * mu_i * mu_j |
1008 |
< |
vterm = pref * (ri3 - rcuti3) * (ct_ij - 3.0d0 * ct_i * ct_j) |
1002 |
> |
!!$ if (summationMethod .eq. SHIFTED_POTENTIAL) then |
1003 |
> |
!!$ a0 = ct_ij - 3.0d0 * ct_i * ct_j |
1004 |
> |
!!$ pot_term = ri3 - rcuti3 |
1005 |
> |
!!$ |
1006 |
> |
!!$ vterm = pref*pot_term*a0 |
1007 |
> |
!!$ vpair = vpair + vterm |
1008 |
> |
!!$ epot = epot + sw*vterm |
1009 |
> |
!!$ |
1010 |
> |
!!$ a1 = 5.0d0 * ct_i * ct_j - ct_ij |
1011 |
> |
!!$ |
1012 |
> |
!!$ dudx = dudx + sw*pref*3.0d0*ri4 & |
1013 |
> |
!!$ * (a1*xhat-ct_i*uz_j(1)-ct_j*uz_i(1)) |
1014 |
> |
!!$ dudy = dudy + sw*pref*3.0d0*ri4 & |
1015 |
> |
!!$ * (a1*yhat-ct_i*uz_j(2)-ct_j*uz_i(2)) |
1016 |
> |
!!$ dudz = dudz + sw*pref*3.0d0*ri4 & |
1017 |
> |
!!$ * (a1*zhat-ct_i*uz_j(3)-ct_j*uz_i(3)) |
1018 |
> |
!!$ |
1019 |
> |
!!$ duduz_i(1) = duduz_i(1) + sw*pref*( pot_term & |
1020 |
> |
!!$ * (uz_j(1) - 3.0d0*ct_j*xhat) ) |
1021 |
> |
!!$ duduz_i(2) = duduz_i(2) + sw*pref*( pot_term & |
1022 |
> |
!!$ * (uz_j(2) - 3.0d0*ct_j*yhat) ) |
1023 |
> |
!!$ duduz_i(3) = duduz_i(3) + sw*pref*( pot_term & |
1024 |
> |
!!$ * (uz_j(3) - 3.0d0*ct_j*zhat) ) |
1025 |
> |
!!$ duduz_j(1) = duduz_j(1) + sw*pref*( pot_term & |
1026 |
> |
!!$ * (uz_i(1) - 3.0d0*ct_i*xhat) ) |
1027 |
> |
!!$ duduz_j(2) = duduz_j(2) + sw*pref*( pot_term & |
1028 |
> |
!!$ * (uz_i(2) - 3.0d0*ct_i*yhat) ) |
1029 |
> |
!!$ duduz_j(3) = duduz_j(3) + sw*pref*( pot_term & |
1030 |
> |
!!$ * (uz_i(3) - 3.0d0*ct_i*zhat) ) |
1031 |
> |
!!$ |
1032 |
> |
!!$ elseif (summationMethod .eq. SHIFTED_FORCE) then |
1033 |
> |
!!$ a0 = ct_ij - 3.0d0 * ct_i * ct_j |
1034 |
> |
!!$ pot_term = ri3 - rcuti3 + 3.0d0*rcuti4*( rij - defaultCutoff ) |
1035 |
> |
!!$ |
1036 |
> |
!!$ vterm = pref*pot_term*a0 |
1037 |
> |
!!$ vpair = vpair + vterm |
1038 |
> |
!!$ epot = epot + sw*vterm |
1039 |
> |
!!$ |
1040 |
> |
!!$ a1 = 5.0d0 * ct_i * ct_j - ct_ij |
1041 |
> |
!!$ |
1042 |
> |
!!$ dudx = dudx + sw*pref*3.0d0*( ri4 - rcuti4 ) & |
1043 |
> |
!!$ * (a1*xhat-ct_i*uz_j(1)-ct_j*uz_i(1)) |
1044 |
> |
!!$ dudy = dudy + sw*pref*3.0d0*( ri4 - rcuti4 ) & |
1045 |
> |
!!$ * (a1*yhat-ct_i*uz_j(2)-ct_j*uz_i(2)) |
1046 |
> |
!!$ dudz = dudz + sw*pref*3.0d0*( ri4 - rcuti4 ) & |
1047 |
> |
!!$ * (a1*zhat-ct_i*uz_j(3)-ct_j*uz_i(3)) |
1048 |
> |
!!$ |
1049 |
> |
!!$ duduz_i(1) = duduz_i(1) + sw*pref*( pot_term & |
1050 |
> |
!!$ * (uz_j(1) - 3.0d0*ct_j*xhat) ) |
1051 |
> |
!!$ duduz_i(2) = duduz_i(2) + sw*pref*( pot_term & |
1052 |
> |
!!$ * (uz_j(2) - 3.0d0*ct_j*yhat) ) |
1053 |
> |
!!$ duduz_i(3) = duduz_i(3) + sw*pref*( pot_term & |
1054 |
> |
!!$ * (uz_j(3) - 3.0d0*ct_j*zhat) ) |
1055 |
> |
!!$ duduz_j(1) = duduz_j(1) + sw*pref*( pot_term & |
1056 |
> |
!!$ * (uz_i(1) - 3.0d0*ct_i*xhat) ) |
1057 |
> |
!!$ duduz_j(2) = duduz_j(2) + sw*pref*( pot_term & |
1058 |
> |
!!$ * (uz_i(2) - 3.0d0*ct_i*yhat) ) |
1059 |
> |
!!$ duduz_j(3) = duduz_j(3) + sw*pref*( pot_term & |
1060 |
> |
!!$ * (uz_i(3) - 3.0d0*ct_i*zhat) ) |
1061 |
> |
!!$ |
1062 |
> |
!!$ elseif (summationMethod .eq. REACTION_FIELD) then |
1063 |
> |
if (summationMethod .eq. REACTION_FIELD) then |
1064 |
> |
vterm = pref*( ri3*(ct_ij - 3.0d0 * ct_i * ct_j) - & |
1065 |
> |
preRF2*ct_ij ) |
1066 |
|
vpair = vpair + vterm |
1067 |
|
epot = epot + sw*vterm |
1068 |
|
|
1069 |
|
a1 = 5.0d0 * ct_i * ct_j - ct_ij |
1070 |
|
|
1071 |
|
dudx = dudx + sw*pref*3.0d0*ri4 & |
1072 |
< |
* (a1*xhat-ct_i*uz_j(1)-ct_j*uz_i(1)) & |
898 |
< |
- sw*pref*3.0d0*rcuti4 & |
899 |
< |
* (a1*rcuti*d(1)-ct_i*uz_j(1)-ct_j*uz_i(1)) |
1072 |
> |
* (a1*xhat-ct_i*uz_j(1)-ct_j*uz_i(1)) |
1073 |
|
dudy = dudy + sw*pref*3.0d0*ri4 & |
1074 |
< |
* (a1*yhat-ct_i*uz_j(2)-ct_j*uz_i(2)) & |
902 |
< |
- sw*pref*3.0d0*rcuti4 & |
903 |
< |
* (a1*rcuti*d(2)-ct_i*uz_j(2)-ct_j*uz_i(2)) |
1074 |
> |
* (a1*yhat-ct_i*uz_j(2)-ct_j*uz_i(2)) |
1075 |
|
dudz = dudz + sw*pref*3.0d0*ri4 & |
1076 |
< |
* (a1*zhat-ct_i*uz_j(3)-ct_j*uz_i(3)) & |
906 |
< |
- sw*pref*3.0d0*rcuti4 & |
907 |
< |
* (a1*rcuti*d(3)-ct_i*uz_j(3)-ct_j*uz_i(3)) |
1076 |
> |
* (a1*zhat-ct_i*uz_j(3)-ct_j*uz_i(3)) |
1077 |
|
|
1078 |
|
duduz_i(1) = duduz_i(1) + sw*pref*(ri3*(uz_j(1)-3.0d0*ct_j*xhat) & |
1079 |
< |
- rcuti3*(uz_j(1) - 3.0d0*ct_j*d(1)*rcuti)) |
1079 |
> |
- preRF2*uz_j(1)) |
1080 |
|
duduz_i(2) = duduz_i(2) + sw*pref*(ri3*(uz_j(2)-3.0d0*ct_j*yhat) & |
1081 |
< |
- rcuti3*(uz_j(2) - 3.0d0*ct_j*d(2)*rcuti)) |
1081 |
> |
- preRF2*uz_j(2)) |
1082 |
|
duduz_i(3) = duduz_i(3) + sw*pref*(ri3*(uz_j(3)-3.0d0*ct_j*zhat) & |
1083 |
< |
- rcuti3*(uz_j(3) - 3.0d0*ct_j*d(3)*rcuti)) |
1083 |
> |
- preRF2*uz_j(3)) |
1084 |
|
duduz_j(1) = duduz_j(1) + sw*pref*(ri3*(uz_i(1)-3.0d0*ct_i*xhat) & |
1085 |
< |
- rcuti3*(uz_i(1) - 3.0d0*ct_i*d(1)*rcuti)) |
1085 |
> |
- preRF2*uz_i(1)) |
1086 |
|
duduz_j(2) = duduz_j(2) + sw*pref*(ri3*(uz_i(2)-3.0d0*ct_i*yhat) & |
1087 |
< |
- rcuti3*(uz_i(2) - 3.0d0*ct_i*d(2)*rcuti)) |
1087 |
> |
- preRF2*uz_i(2)) |
1088 |
|
duduz_j(3) = duduz_j(3) + sw*pref*(ri3*(uz_i(3)-3.0d0*ct_i*zhat) & |
1089 |
< |
- rcuti3*(uz_i(3) - 3.0d0*ct_i*d(3)*rcuti)) |
1089 |
> |
- preRF2*uz_i(3)) |
1090 |
|
|
1091 |
|
else |
1092 |
|
if (i_is_SplitDipole) then |
1108 |
|
endif |
1109 |
|
endif |
1110 |
|
|
942 |
– |
ct_ij = uz_i(1)*uz_j(1) + uz_i(2)*uz_j(2) + uz_i(3)*uz_j(3) |
943 |
– |
|
944 |
– |
ri2 = ri * ri |
945 |
– |
ri3 = ri2 * ri |
946 |
– |
ri4 = ri2 * ri2 |
1111 |
|
sc2 = scale * scale |
1112 |
< |
|
949 |
< |
pref = pre22 * mu_i * mu_j |
1112 |
> |
|
1113 |
|
vterm = pref * ri3 * (ct_ij - 3.0d0 * ct_i * ct_j * sc2) |
1114 |
|
vpair = vpair + vterm |
1115 |
|
epot = epot + sw*vterm |
1150 |
|
cy2 = cy_i * cy_i |
1151 |
|
cz2 = cz_i * cz_i |
1152 |
|
|
1153 |
< |
if (summationMethod .eq. UNDAMPED_WOLF) then |
1154 |
< |
pref = pre14 * q_j / 3.0_dp |
1155 |
< |
vterm1 = pref * ri3*( qxx_i * (3.0_dp*cx2 - 1.0_dp) + & |
1156 |
< |
qyy_i * (3.0_dp*cy2 - 1.0_dp) + & |
1157 |
< |
qzz_i * (3.0_dp*cz2 - 1.0_dp) ) |
1158 |
< |
vterm2 = pref * rcuti3*( qxx_i * (3.0_dp*cx2 - 1.0_dp) + & |
1159 |
< |
qyy_i * (3.0_dp*cy2 - 1.0_dp) + & |
1160 |
< |
qzz_i * (3.0_dp*cz2 - 1.0_dp) ) |
1161 |
< |
vpair = vpair + ( vterm1 - vterm2 ) |
1162 |
< |
epot = epot + sw*( vterm1 - vterm2 ) |
1163 |
< |
|
1164 |
< |
dudx = dudx - sw*(5.0_dp*(vterm1*riji*xhat-vterm2*rcuti2*d(1))) +& |
1165 |
< |
sw*pref * ( (ri4 - rcuti4)*(qxx_i*(6.0_dp*cx_i*ux_i(1)) - & |
1166 |
< |
qxx_i*2.0_dp*(xhat - rcuti*d(1))) + & |
1167 |
< |
(ri4 - rcuti4)*(qyy_i*(6.0_dp*cy_i*uy_i(1)) - & |
1168 |
< |
qyy_i*2.0_dp*(xhat - rcuti*d(1))) + & |
1169 |
< |
(ri4 - rcuti4)*(qzz_i*(6.0_dp*cz_i*uz_i(1)) - & |
1170 |
< |
qzz_i*2.0_dp*(xhat - rcuti*d(1))) ) |
1171 |
< |
dudy = dudy - sw*(5.0_dp*(vterm1*riji*yhat-vterm2*rcuti2*d(2))) +& |
1172 |
< |
sw*pref * ( (ri4 - rcuti4)*(qxx_i*(6.0_dp*cx_i*ux_i(2)) - & |
1173 |
< |
qxx_i*2.0_dp*(yhat - rcuti*d(2))) + & |
1174 |
< |
(ri4 - rcuti4)*(qyy_i*(6.0_dp*cy_i*uy_i(2)) - & |
1175 |
< |
qyy_i*2.0_dp*(yhat - rcuti*d(2))) + & |
1176 |
< |
(ri4 - rcuti4)*(qzz_i*(6.0_dp*cz_i*uz_i(2)) - & |
1177 |
< |
qzz_i*2.0_dp*(yhat - rcuti*d(2))) ) |
1178 |
< |
dudz = dudz - sw*(5.0_dp*(vterm1*riji*zhat-vterm2*rcuti2*d(3))) +& |
1179 |
< |
sw*pref * ( (ri4 - rcuti4)*(qxx_i*(6.0_dp*cx_i*ux_i(3)) - & |
1180 |
< |
qxx_i*2.0_dp*(zhat - rcuti*d(3))) + & |
1181 |
< |
(ri4 - rcuti4)*(qyy_i*(6.0_dp*cy_i*uy_i(3)) - & |
1182 |
< |
qyy_i*2.0_dp*(zhat - rcuti*d(3))) + & |
1183 |
< |
(ri4 - rcuti4)*(qzz_i*(6.0_dp*cz_i*uz_i(3)) - & |
1184 |
< |
qzz_i*2.0_dp*(zhat - rcuti*d(3))) ) |
1185 |
< |
|
1186 |
< |
dudux_i(1) = dudux_i(1) + sw*pref*(ri3*(qxx_i*6.0_dp*cx_i*xhat) -& |
1187 |
< |
rcuti4*(qxx_i*6.0_dp*cx_i*d(1))) |
1188 |
< |
dudux_i(2) = dudux_i(2) + sw*pref*(ri3*(qxx_i*6.0_dp*cx_i*yhat) -& |
1189 |
< |
rcuti4*(qxx_i*6.0_dp*cx_i*d(2))) |
1190 |
< |
dudux_i(3) = dudux_i(3) + sw*pref*(ri3*(qxx_i*6.0_dp*cx_i*zhat) -& |
1191 |
< |
rcuti4*(qxx_i*6.0_dp*cx_i*d(3))) |
1192 |
< |
|
1193 |
< |
duduy_i(1) = duduy_i(1) + sw*pref*(ri3*(qyy_i*6.0_dp*cy_i*xhat) -& |
1194 |
< |
rcuti4*(qyy_i*6.0_dp*cx_i*d(1))) |
1195 |
< |
duduy_i(2) = duduy_i(2) + sw*pref*(ri3*(qyy_i*6.0_dp*cy_i*yhat) -& |
1196 |
< |
rcuti4*(qyy_i*6.0_dp*cx_i*d(2))) |
1197 |
< |
duduy_i(3) = duduy_i(3) + sw*pref*(ri3*(qyy_i*6.0_dp*cy_i*zhat) -& |
1198 |
< |
rcuti4*(qyy_i*6.0_dp*cx_i*d(3))) |
1199 |
< |
|
1200 |
< |
duduz_i(1) = duduz_i(1) + sw*pref*(ri3*(qzz_i*6.0_dp*cz_i*xhat) -& |
1201 |
< |
rcuti4*(qzz_i*6.0_dp*cx_i*d(1))) |
1202 |
< |
duduz_i(2) = duduz_i(2) + sw*pref*(ri3*(qzz_i*6.0_dp*cz_i*yhat) -& |
1203 |
< |
rcuti4*(qzz_i*6.0_dp*cx_i*d(2))) |
1204 |
< |
duduz_i(3) = duduz_i(3) + sw*pref*(ri3*(qzz_i*6.0_dp*cz_i*zhat) -& |
1205 |
< |
rcuti4*(qzz_i*6.0_dp*cx_i*d(3))) |
1206 |
< |
|
1207 |
< |
else |
1153 |
> |
!!$ if (summationMethod .eq. UNDAMPED_WOLF) then |
1154 |
> |
!!$ pref = pre14 * q_j / 3.0_dp |
1155 |
> |
!!$ vterm1 = pref * ri3*( qxx_i * (3.0_dp*cx2 - 1.0_dp) + & |
1156 |
> |
!!$ qyy_i * (3.0_dp*cy2 - 1.0_dp) + & |
1157 |
> |
!!$ qzz_i * (3.0_dp*cz2 - 1.0_dp) ) |
1158 |
> |
!!$ vterm2 = pref * rcuti3*( qxx_i * (3.0_dp*cx2 - 1.0_dp) + & |
1159 |
> |
!!$ qyy_i * (3.0_dp*cy2 - 1.0_dp) + & |
1160 |
> |
!!$ qzz_i * (3.0_dp*cz2 - 1.0_dp) ) |
1161 |
> |
!!$ vpair = vpair + ( vterm1 - vterm2 ) |
1162 |
> |
!!$ epot = epot + sw*( vterm1 - vterm2 ) |
1163 |
> |
!!$ |
1164 |
> |
!!$ dudx = dudx - sw*(5.0_dp*(vterm1*riji*xhat-vterm2*rcuti2*d(1))) +& |
1165 |
> |
!!$ sw*pref * ( (ri4 - rcuti4)*(qxx_i*(6.0_dp*cx_i*ux_i(1)) - & |
1166 |
> |
!!$ qxx_i*2.0_dp*(xhat - rcuti*d(1))) + & |
1167 |
> |
!!$ (ri4 - rcuti4)*(qyy_i*(6.0_dp*cy_i*uy_i(1)) - & |
1168 |
> |
!!$ qyy_i*2.0_dp*(xhat - rcuti*d(1))) + & |
1169 |
> |
!!$ (ri4 - rcuti4)*(qzz_i*(6.0_dp*cz_i*uz_i(1)) - & |
1170 |
> |
!!$ qzz_i*2.0_dp*(xhat - rcuti*d(1))) ) |
1171 |
> |
!!$ dudy = dudy - sw*(5.0_dp*(vterm1*riji*yhat-vterm2*rcuti2*d(2))) +& |
1172 |
> |
!!$ sw*pref * ( (ri4 - rcuti4)*(qxx_i*(6.0_dp*cx_i*ux_i(2)) - & |
1173 |
> |
!!$ qxx_i*2.0_dp*(yhat - rcuti*d(2))) + & |
1174 |
> |
!!$ (ri4 - rcuti4)*(qyy_i*(6.0_dp*cy_i*uy_i(2)) - & |
1175 |
> |
!!$ qyy_i*2.0_dp*(yhat - rcuti*d(2))) + & |
1176 |
> |
!!$ (ri4 - rcuti4)*(qzz_i*(6.0_dp*cz_i*uz_i(2)) - & |
1177 |
> |
!!$ qzz_i*2.0_dp*(yhat - rcuti*d(2))) ) |
1178 |
> |
!!$ dudz = dudz - sw*(5.0_dp*(vterm1*riji*zhat-vterm2*rcuti2*d(3))) +& |
1179 |
> |
!!$ sw*pref * ( (ri4 - rcuti4)*(qxx_i*(6.0_dp*cx_i*ux_i(3)) - & |
1180 |
> |
!!$ qxx_i*2.0_dp*(zhat - rcuti*d(3))) + & |
1181 |
> |
!!$ (ri4 - rcuti4)*(qyy_i*(6.0_dp*cy_i*uy_i(3)) - & |
1182 |
> |
!!$ qyy_i*2.0_dp*(zhat - rcuti*d(3))) + & |
1183 |
> |
!!$ (ri4 - rcuti4)*(qzz_i*(6.0_dp*cz_i*uz_i(3)) - & |
1184 |
> |
!!$ qzz_i*2.0_dp*(zhat - rcuti*d(3))) ) |
1185 |
> |
!!$ |
1186 |
> |
!!$ dudux_i(1) = dudux_i(1) + sw*pref*(ri3*(qxx_i*6.0_dp*cx_i*xhat) -& |
1187 |
> |
!!$ rcuti4*(qxx_i*6.0_dp*cx_i*d(1))) |
1188 |
> |
!!$ dudux_i(2) = dudux_i(2) + sw*pref*(ri3*(qxx_i*6.0_dp*cx_i*yhat) -& |
1189 |
> |
!!$ rcuti4*(qxx_i*6.0_dp*cx_i*d(2))) |
1190 |
> |
!!$ dudux_i(3) = dudux_i(3) + sw*pref*(ri3*(qxx_i*6.0_dp*cx_i*zhat) -& |
1191 |
> |
!!$ rcuti4*(qxx_i*6.0_dp*cx_i*d(3))) |
1192 |
> |
!!$ |
1193 |
> |
!!$ duduy_i(1) = duduy_i(1) + sw*pref*(ri3*(qyy_i*6.0_dp*cy_i*xhat) -& |
1194 |
> |
!!$ rcuti4*(qyy_i*6.0_dp*cx_i*d(1))) |
1195 |
> |
!!$ duduy_i(2) = duduy_i(2) + sw*pref*(ri3*(qyy_i*6.0_dp*cy_i*yhat) -& |
1196 |
> |
!!$ rcuti4*(qyy_i*6.0_dp*cx_i*d(2))) |
1197 |
> |
!!$ duduy_i(3) = duduy_i(3) + sw*pref*(ri3*(qyy_i*6.0_dp*cy_i*zhat) -& |
1198 |
> |
!!$ rcuti4*(qyy_i*6.0_dp*cx_i*d(3))) |
1199 |
> |
!!$ |
1200 |
> |
!!$ duduz_i(1) = duduz_i(1) + sw*pref*(ri3*(qzz_i*6.0_dp*cz_i*xhat) -& |
1201 |
> |
!!$ rcuti4*(qzz_i*6.0_dp*cx_i*d(1))) |
1202 |
> |
!!$ duduz_i(2) = duduz_i(2) + sw*pref*(ri3*(qzz_i*6.0_dp*cz_i*yhat) -& |
1203 |
> |
!!$ rcuti4*(qzz_i*6.0_dp*cx_i*d(2))) |
1204 |
> |
!!$ duduz_i(3) = duduz_i(3) + sw*pref*(ri3*(qzz_i*6.0_dp*cz_i*zhat) -& |
1205 |
> |
!!$ rcuti4*(qzz_i*6.0_dp*cx_i*d(3))) |
1206 |
> |
!!$ |
1207 |
> |
!!$ else |
1208 |
|
pref = pre14 * q_j / 3.0_dp |
1209 |
|
vterm = pref * ri3 * (qxx_i * (3.0_dp*cx2 - 1.0_dp) + & |
1210 |
|
qyy_i * (3.0_dp*cy2 - 1.0_dp) + & |
1236 |
|
duduz_i(1) = duduz_i(1) + sw*pref*ri3*(qzz_i*6.0_dp*cz_i*xhat) |
1237 |
|
duduz_i(2) = duduz_i(2) + sw*pref*ri3*(qzz_i*6.0_dp*cz_i*yhat) |
1238 |
|
duduz_i(3) = duduz_i(3) + sw*pref*ri3*(qzz_i*6.0_dp*cz_i*zhat) |
1239 |
< |
endif |
1239 |
> |
!!$ endif |
1240 |
|
endif |
1241 |
|
endif |
1242 |
|
|
1243 |
|
|
1244 |
|
if (do_pot) then |
1245 |
|
#ifdef IS_MPI |
1246 |
< |
pot_row(atom1) = pot_row(atom1) + 0.5d0*epot |
1247 |
< |
pot_col(atom2) = pot_col(atom2) + 0.5d0*epot |
1246 |
> |
pot_row(ELECTROSTATIC_POT,atom1) = pot_row(ELECTROSTATIC_POT,atom1) + 0.5d0*epot |
1247 |
> |
pot_col(ELECTROSTATIC_POT,atom2) = pot_col(ELECTROSTATIC_POT,atom2) + 0.5d0*epot |
1248 |
|
#else |
1249 |
|
pot = pot + epot |
1250 |
|
#endif |
1349 |
|
return |
1350 |
|
end subroutine doElectrostaticPair |
1351 |
|
|
1189 |
– |
!! calculates the switching functions and their derivatives for a given |
1190 |
– |
subroutine calc_switch(r, mu, scale, dscale) |
1191 |
– |
|
1192 |
– |
real (kind=dp), intent(in) :: r, mu |
1193 |
– |
real (kind=dp), intent(inout) :: scale, dscale |
1194 |
– |
real (kind=dp) :: rl, ru, mulow, minRatio, temp, scaleVal |
1195 |
– |
|
1196 |
– |
! distances must be in angstroms |
1197 |
– |
rl = 2.75d0 |
1198 |
– |
ru = 3.75d0 |
1199 |
– |
mulow = 0.0d0 !3.3856d0 ! 1.84 * 1.84 |
1200 |
– |
minRatio = mulow / (mu*mu) |
1201 |
– |
scaleVal = 1.0d0 - minRatio |
1202 |
– |
|
1203 |
– |
if (r.lt.rl) then |
1204 |
– |
scale = minRatio |
1205 |
– |
dscale = 0.0d0 |
1206 |
– |
elseif (r.gt.ru) then |
1207 |
– |
scale = 1.0d0 |
1208 |
– |
dscale = 0.0d0 |
1209 |
– |
else |
1210 |
– |
scale = 1.0d0 - scaleVal*((ru + 2.0d0*r - 3.0d0*rl) * (ru-r)**2) & |
1211 |
– |
/ ((ru - rl)**3) |
1212 |
– |
dscale = -scaleVal * 6.0d0 * (r-ru)*(r-rl)/((ru - rl)**3) |
1213 |
– |
endif |
1214 |
– |
|
1215 |
– |
return |
1216 |
– |
end subroutine calc_switch |
1217 |
– |
|
1352 |
|
subroutine destroyElectrostaticTypes() |
1353 |
|
|
1354 |
|
if(allocated(ElectrostaticMap)) deallocate(ElectrostaticMap) |
1355 |
|
|
1356 |
|
end subroutine destroyElectrostaticTypes |
1357 |
|
|
1358 |
+ |
subroutine self_self(atom1, eFrame, mypot, t, do_pot) |
1359 |
+ |
logical, intent(in) :: do_pot |
1360 |
+ |
integer, intent(in) :: atom1 |
1361 |
+ |
integer :: atid1 |
1362 |
+ |
real(kind=dp), dimension(9,nLocal) :: eFrame |
1363 |
+ |
real(kind=dp), dimension(3,nLocal) :: t |
1364 |
+ |
real(kind=dp) :: mu1, c1 |
1365 |
+ |
real(kind=dp) :: preVal, epot, mypot |
1366 |
+ |
real(kind=dp) :: eix, eiy, eiz |
1367 |
+ |
|
1368 |
+ |
! this is a local only array, so we use the local atom type id's: |
1369 |
+ |
atid1 = atid(atom1) |
1370 |
+ |
|
1371 |
+ |
if (.not.summationMethodChecked) then |
1372 |
+ |
call checkSummationMethod() |
1373 |
+ |
endif |
1374 |
+ |
|
1375 |
+ |
if (summationMethod .eq. REACTION_FIELD) then |
1376 |
+ |
if (ElectrostaticMap(atid1)%is_Dipole) then |
1377 |
+ |
mu1 = getDipoleMoment(atid1) |
1378 |
+ |
|
1379 |
+ |
preVal = pre22 * preRF2 * mu1*mu1 |
1380 |
+ |
mypot = mypot - 0.5d0*preVal |
1381 |
+ |
|
1382 |
+ |
! The self-correction term adds into the reaction field vector |
1383 |
+ |
|
1384 |
+ |
eix = preVal * eFrame(3,atom1) |
1385 |
+ |
eiy = preVal * eFrame(6,atom1) |
1386 |
+ |
eiz = preVal * eFrame(9,atom1) |
1387 |
+ |
|
1388 |
+ |
! once again, this is self-self, so only the local arrays are needed |
1389 |
+ |
! even for MPI jobs: |
1390 |
+ |
|
1391 |
+ |
t(1,atom1)=t(1,atom1) - eFrame(6,atom1)*eiz + & |
1392 |
+ |
eFrame(9,atom1)*eiy |
1393 |
+ |
t(2,atom1)=t(2,atom1) - eFrame(9,atom1)*eix + & |
1394 |
+ |
eFrame(3,atom1)*eiz |
1395 |
+ |
t(3,atom1)=t(3,atom1) - eFrame(3,atom1)*eiy + & |
1396 |
+ |
eFrame(6,atom1)*eix |
1397 |
+ |
|
1398 |
+ |
endif |
1399 |
+ |
|
1400 |
+ |
elseif (summationMethod .eq. SHIFTED_FORCE) then |
1401 |
+ |
if (ElectrostaticMap(atid1)%is_Charge) then |
1402 |
+ |
c1 = getCharge(atid1) |
1403 |
+ |
|
1404 |
+ |
if (screeningMethod .eq. DAMPED) then |
1405 |
+ |
mypot = mypot - (f0c * rcuti * 0.5_dp + & |
1406 |
+ |
dampingAlpha*invRootPi) * c1 * c1 |
1407 |
+ |
|
1408 |
+ |
else |
1409 |
+ |
mypot = mypot - (rcuti * 0.5_dp * c1 * c1) |
1410 |
+ |
|
1411 |
+ |
endif |
1412 |
+ |
endif |
1413 |
+ |
endif |
1414 |
+ |
|
1415 |
+ |
return |
1416 |
+ |
end subroutine self_self |
1417 |
+ |
|
1418 |
+ |
subroutine rf_self_excludes(atom1, atom2, sw, eFrame, d, rij, vpair, myPot, & |
1419 |
+ |
f, t, do_pot) |
1420 |
+ |
logical, intent(in) :: do_pot |
1421 |
+ |
integer, intent(in) :: atom1 |
1422 |
+ |
integer, intent(in) :: atom2 |
1423 |
+ |
logical :: i_is_Charge, j_is_Charge |
1424 |
+ |
logical :: i_is_Dipole, j_is_Dipole |
1425 |
+ |
integer :: atid1 |
1426 |
+ |
integer :: atid2 |
1427 |
+ |
real(kind=dp), intent(in) :: rij |
1428 |
+ |
real(kind=dp), intent(in) :: sw |
1429 |
+ |
real(kind=dp), intent(in), dimension(3) :: d |
1430 |
+ |
real(kind=dp), intent(inout) :: vpair |
1431 |
+ |
real(kind=dp), dimension(9,nLocal) :: eFrame |
1432 |
+ |
real(kind=dp), dimension(3,nLocal) :: f |
1433 |
+ |
real(kind=dp), dimension(3,nLocal) :: t |
1434 |
+ |
real (kind = dp), dimension(3) :: duduz_i |
1435 |
+ |
real (kind = dp), dimension(3) :: duduz_j |
1436 |
+ |
real (kind = dp), dimension(3) :: uz_i |
1437 |
+ |
real (kind = dp), dimension(3) :: uz_j |
1438 |
+ |
real(kind=dp) :: q_i, q_j, mu_i, mu_j |
1439 |
+ |
real(kind=dp) :: xhat, yhat, zhat |
1440 |
+ |
real(kind=dp) :: ct_i, ct_j |
1441 |
+ |
real(kind=dp) :: ri2, ri3, riji, vterm |
1442 |
+ |
real(kind=dp) :: pref, preVal, rfVal, myPot |
1443 |
+ |
real(kind=dp) :: dudx, dudy, dudz, dudr |
1444 |
+ |
|
1445 |
+ |
if (.not.summationMethodChecked) then |
1446 |
+ |
call checkSummationMethod() |
1447 |
+ |
endif |
1448 |
+ |
|
1449 |
+ |
dudx = 0.0d0 |
1450 |
+ |
dudy = 0.0d0 |
1451 |
+ |
dudz = 0.0d0 |
1452 |
+ |
|
1453 |
+ |
riji = 1.0d0/rij |
1454 |
+ |
|
1455 |
+ |
xhat = d(1) * riji |
1456 |
+ |
yhat = d(2) * riji |
1457 |
+ |
zhat = d(3) * riji |
1458 |
+ |
|
1459 |
+ |
! this is a local only array, so we use the local atom type id's: |
1460 |
+ |
atid1 = atid(atom1) |
1461 |
+ |
atid2 = atid(atom2) |
1462 |
+ |
i_is_Charge = ElectrostaticMap(atid1)%is_Charge |
1463 |
+ |
j_is_Charge = ElectrostaticMap(atid2)%is_Charge |
1464 |
+ |
i_is_Dipole = ElectrostaticMap(atid1)%is_Dipole |
1465 |
+ |
j_is_Dipole = ElectrostaticMap(atid2)%is_Dipole |
1466 |
+ |
|
1467 |
+ |
if (i_is_Charge.and.j_is_Charge) then |
1468 |
+ |
q_i = ElectrostaticMap(atid1)%charge |
1469 |
+ |
q_j = ElectrostaticMap(atid2)%charge |
1470 |
+ |
|
1471 |
+ |
preVal = pre11 * q_i * q_j |
1472 |
+ |
rfVal = preRF*rij*rij |
1473 |
+ |
vterm = preVal * rfVal |
1474 |
+ |
|
1475 |
+ |
myPot = myPot + sw*vterm |
1476 |
+ |
|
1477 |
+ |
dudr = sw*preVal * 2.0d0*rfVal*riji |
1478 |
+ |
|
1479 |
+ |
dudx = dudx + dudr * xhat |
1480 |
+ |
dudy = dudy + dudr * yhat |
1481 |
+ |
dudz = dudz + dudr * zhat |
1482 |
+ |
|
1483 |
+ |
elseif (i_is_Charge.and.j_is_Dipole) then |
1484 |
+ |
q_i = ElectrostaticMap(atid1)%charge |
1485 |
+ |
mu_j = ElectrostaticMap(atid2)%dipole_moment |
1486 |
+ |
uz_j(1) = eFrame(3,atom2) |
1487 |
+ |
uz_j(2) = eFrame(6,atom2) |
1488 |
+ |
uz_j(3) = eFrame(9,atom2) |
1489 |
+ |
ct_j = uz_j(1)*xhat + uz_j(2)*yhat + uz_j(3)*zhat |
1490 |
+ |
|
1491 |
+ |
ri2 = riji * riji |
1492 |
+ |
ri3 = ri2 * riji |
1493 |
+ |
|
1494 |
+ |
pref = pre12 * q_i * mu_j |
1495 |
+ |
vterm = - pref * ct_j * ( ri2 - preRF2*rij ) |
1496 |
+ |
myPot = myPot + sw*vterm |
1497 |
+ |
|
1498 |
+ |
dudx = dudx - sw*pref*( ri3*(uz_j(1)-3.0d0*ct_j*xhat) & |
1499 |
+ |
- preRF2*uz_j(1) ) |
1500 |
+ |
dudy = dudy - sw*pref*( ri3*(uz_j(2)-3.0d0*ct_j*yhat) & |
1501 |
+ |
- preRF2*uz_j(2) ) |
1502 |
+ |
dudz = dudz - sw*pref*( ri3*(uz_j(3)-3.0d0*ct_j*zhat) & |
1503 |
+ |
- preRF2*uz_j(3) ) |
1504 |
+ |
|
1505 |
+ |
duduz_j(1) = duduz_j(1) - sw * pref * xhat * ( ri2 - preRF2*rij ) |
1506 |
+ |
duduz_j(2) = duduz_j(2) - sw * pref * yhat * ( ri2 - preRF2*rij ) |
1507 |
+ |
duduz_j(3) = duduz_j(3) - sw * pref * zhat * ( ri2 - preRF2*rij ) |
1508 |
+ |
|
1509 |
+ |
elseif (i_is_Dipole.and.j_is_Charge) then |
1510 |
+ |
mu_i = ElectrostaticMap(atid1)%dipole_moment |
1511 |
+ |
q_j = ElectrostaticMap(atid2)%charge |
1512 |
+ |
uz_i(1) = eFrame(3,atom1) |
1513 |
+ |
uz_i(2) = eFrame(6,atom1) |
1514 |
+ |
uz_i(3) = eFrame(9,atom1) |
1515 |
+ |
ct_i = uz_i(1)*xhat + uz_i(2)*yhat + uz_i(3)*zhat |
1516 |
+ |
|
1517 |
+ |
ri2 = riji * riji |
1518 |
+ |
ri3 = ri2 * riji |
1519 |
+ |
|
1520 |
+ |
pref = pre12 * q_j * mu_i |
1521 |
+ |
vterm = pref * ct_i * ( ri2 - preRF2*rij ) |
1522 |
+ |
myPot = myPot + sw*vterm |
1523 |
+ |
|
1524 |
+ |
dudx = dudx + sw*pref*( ri3*(uz_i(1)-3.0d0*ct_i*xhat) & |
1525 |
+ |
- preRF2*uz_i(1) ) |
1526 |
+ |
dudy = dudy + sw*pref*( ri3*(uz_i(2)-3.0d0*ct_i*yhat) & |
1527 |
+ |
- preRF2*uz_i(2) ) |
1528 |
+ |
dudz = dudz + sw*pref*( ri3*(uz_i(3)-3.0d0*ct_i*zhat) & |
1529 |
+ |
- preRF2*uz_i(3) ) |
1530 |
+ |
|
1531 |
+ |
duduz_i(1) = duduz_i(1) + sw * pref * xhat * ( ri2 - preRF2*rij ) |
1532 |
+ |
duduz_i(2) = duduz_i(2) + sw * pref * yhat * ( ri2 - preRF2*rij ) |
1533 |
+ |
duduz_i(3) = duduz_i(3) + sw * pref * zhat * ( ri2 - preRF2*rij ) |
1534 |
+ |
|
1535 |
+ |
endif |
1536 |
+ |
|
1537 |
+ |
|
1538 |
+ |
! accumulate the forces and torques resulting from the self term |
1539 |
+ |
f(1,atom1) = f(1,atom1) + dudx |
1540 |
+ |
f(2,atom1) = f(2,atom1) + dudy |
1541 |
+ |
f(3,atom1) = f(3,atom1) + dudz |
1542 |
+ |
|
1543 |
+ |
f(1,atom2) = f(1,atom2) - dudx |
1544 |
+ |
f(2,atom2) = f(2,atom2) - dudy |
1545 |
+ |
f(3,atom2) = f(3,atom2) - dudz |
1546 |
+ |
|
1547 |
+ |
if (i_is_Dipole) then |
1548 |
+ |
t(1,atom1)=t(1,atom1) - uz_i(2)*duduz_i(3) + uz_i(3)*duduz_i(2) |
1549 |
+ |
t(2,atom1)=t(2,atom1) - uz_i(3)*duduz_i(1) + uz_i(1)*duduz_i(3) |
1550 |
+ |
t(3,atom1)=t(3,atom1) - uz_i(1)*duduz_i(2) + uz_i(2)*duduz_i(1) |
1551 |
+ |
elseif (j_is_Dipole) then |
1552 |
+ |
t(1,atom2)=t(1,atom2) - uz_j(2)*duduz_j(3) + uz_j(3)*duduz_j(2) |
1553 |
+ |
t(2,atom2)=t(2,atom2) - uz_j(3)*duduz_j(1) + uz_j(1)*duduz_j(3) |
1554 |
+ |
t(3,atom2)=t(3,atom2) - uz_j(1)*duduz_j(2) + uz_j(2)*duduz_j(1) |
1555 |
+ |
endif |
1556 |
+ |
|
1557 |
+ |
return |
1558 |
+ |
end subroutine rf_self_excludes |
1559 |
+ |
|
1560 |
|
end module electrostatic_module |