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 |
79 |
+ |
!! electrostatics: |
80 |
+ |
integer, save :: summationMethod = NONE |
81 |
+ |
integer, save :: screeningMethod = UNDAMPED |
82 |
+ |
logical, save :: summationMethodChecked = .false. |
83 |
+ |
real(kind=DP), save :: defaultCutoff = 0.0_DP |
84 |
+ |
real(kind=DP), save :: defaultCutoff2 = 0.0_DP |
85 |
+ |
logical, save :: haveDefaultCutoff = .false. |
86 |
+ |
real(kind=DP), save :: dampingAlpha = 0.0_DP |
87 |
+ |
real(kind=DP), save :: alpha2 = 0.0_DP |
88 |
+ |
logical, save :: haveDampingAlpha = .false. |
89 |
+ |
real(kind=DP), save :: dielectric = 1.0_DP |
90 |
+ |
logical, save :: haveDielectric = .false. |
91 |
+ |
real(kind=DP), save :: constEXP = 0.0_DP |
92 |
+ |
real(kind=dp), save :: rcuti = 0.0_DP |
93 |
+ |
real(kind=dp), save :: rcuti2 = 0.0_DP |
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 :: f3 = 0.0_DP |
107 |
+ |
real(kind=dp), save :: f4 = 0.0_DP |
108 |
+ |
real(kind=dp), save :: f0c = 1.0_DP |
109 |
+ |
real(kind=dp), save :: f1c = 1.0_DP |
110 |
+ |
real(kind=dp), save :: f2c = 0.0_DP |
111 |
+ |
real(kind=dp), save :: f3c = 0.0_DP |
112 |
+ |
real(kind=dp), save :: f4c = 0.0_DP |
113 |
+ |
|
114 |
+ |
#if defined(__IFC) || defined(__PGI) |
115 |
+ |
! error function for ifc version > 7. |
116 |
+ |
double precision, external :: derfc |
117 |
+ |
#endif |
118 |
+ |
|
119 |
+ |
public :: setElectrostaticSummationMethod |
120 |
+ |
public :: setScreeningMethod |
121 |
+ |
public :: setElectrostaticCutoffRadius |
122 |
+ |
public :: setDampingAlpha |
123 |
+ |
public :: setReactionFieldDielectric |
124 |
|
public :: newElectrostaticType |
125 |
|
public :: setCharge |
126 |
|
public :: setDipoleMoment |
129 |
|
public :: doElectrostaticPair |
130 |
|
public :: getCharge |
131 |
|
public :: getDipoleMoment |
79 |
– |
public :: pre22 |
132 |
|
public :: destroyElectrostaticTypes |
133 |
+ |
public :: self_self |
134 |
+ |
public :: rf_self_excludes |
135 |
|
|
136 |
|
type :: Electrostatic |
137 |
|
integer :: c_ident |
150 |
|
|
151 |
|
contains |
152 |
|
|
153 |
+ |
subroutine setElectrostaticSummationMethod(the_ESM) |
154 |
+ |
integer, intent(in) :: the_ESM |
155 |
+ |
|
156 |
+ |
if ((the_ESM .le. 0) .or. (the_ESM .gt. REACTION_FIELD)) then |
157 |
+ |
call handleError("setElectrostaticSummationMethod", "Unsupported Summation Method") |
158 |
+ |
endif |
159 |
+ |
|
160 |
+ |
summationMethod = the_ESM |
161 |
+ |
|
162 |
+ |
end subroutine setElectrostaticSummationMethod |
163 |
+ |
|
164 |
+ |
subroutine setScreeningMethod(the_SM) |
165 |
+ |
integer, intent(in) :: the_SM |
166 |
+ |
screeningMethod = the_SM |
167 |
+ |
end subroutine setScreeningMethod |
168 |
+ |
|
169 |
+ |
subroutine setElectrostaticCutoffRadius(thisRcut, thisRsw) |
170 |
+ |
real(kind=dp), intent(in) :: thisRcut |
171 |
+ |
real(kind=dp), intent(in) :: thisRsw |
172 |
+ |
defaultCutoff = thisRcut |
173 |
+ |
defaultCutoff2 = defaultCutoff*defaultCutoff |
174 |
+ |
rrf = defaultCutoff |
175 |
+ |
rt = thisRsw |
176 |
+ |
haveDefaultCutoff = .true. |
177 |
+ |
end subroutine setElectrostaticCutoffRadius |
178 |
+ |
|
179 |
+ |
subroutine setDampingAlpha(thisAlpha) |
180 |
+ |
real(kind=dp), intent(in) :: thisAlpha |
181 |
+ |
dampingAlpha = thisAlpha |
182 |
+ |
alpha2 = dampingAlpha*dampingAlpha |
183 |
+ |
haveDampingAlpha = .true. |
184 |
+ |
end subroutine setDampingAlpha |
185 |
+ |
|
186 |
+ |
subroutine setReactionFieldDielectric(thisDielectric) |
187 |
+ |
real(kind=dp), intent(in) :: thisDielectric |
188 |
+ |
dielectric = thisDielectric |
189 |
+ |
haveDielectric = .true. |
190 |
+ |
end subroutine setReactionFieldDielectric |
191 |
+ |
|
192 |
|
subroutine newElectrostaticType(c_ident, is_Charge, is_Dipole, & |
193 |
|
is_SplitDipole, is_Quadrupole, is_Tap, status) |
194 |
|
|
399 |
|
dm = ElectrostaticMap(atid)%dipole_moment |
400 |
|
end function getDipoleMoment |
401 |
|
|
402 |
< |
subroutine doElectrostaticPair(atom1, atom2, d, rij, r2, sw, & |
310 |
< |
vpair, fpair, pot, eFrame, f, t, do_pot, corrMethod, rcuti) |
402 |
> |
subroutine checkSummationMethod() |
403 |
|
|
404 |
+ |
if (.not.haveDefaultCutoff) then |
405 |
+ |
call handleError("checkSummationMethod", "no Default Cutoff set!") |
406 |
+ |
endif |
407 |
+ |
|
408 |
+ |
rcuti = 1.0d0 / defaultCutoff |
409 |
+ |
rcuti2 = rcuti*rcuti |
410 |
+ |
rcuti3 = rcuti2*rcuti |
411 |
+ |
rcuti4 = rcuti2*rcuti2 |
412 |
+ |
|
413 |
+ |
if (screeningMethod .eq. DAMPED) then |
414 |
+ |
if (.not.haveDampingAlpha) then |
415 |
+ |
call handleError("checkSummationMethod", "no Damping Alpha set!") |
416 |
+ |
endif |
417 |
+ |
|
418 |
+ |
if (.not.haveDefaultCutoff) then |
419 |
+ |
call handleError("checkSummationMethod", "no Default Cutoff set!") |
420 |
+ |
endif |
421 |
+ |
|
422 |
+ |
constEXP = exp(-alpha2*defaultCutoff2) |
423 |
+ |
invRootPi = 0.56418958354775628695d0 |
424 |
+ |
alphaPi = 2.0d0*dampingAlpha*invRootPi |
425 |
+ |
f0c = derfc(dampingAlpha*defaultCutoff) |
426 |
+ |
f1c = alphaPi*defaultCutoff*constEXP + f0c |
427 |
+ |
f2c = alphaPi*2.0d0*alpha2*constEXP |
428 |
+ |
f3c = alphaPi*2.0d0*alpha2*constEXP*defaultCutoff2*defaultCutoff |
429 |
+ |
endif |
430 |
+ |
|
431 |
+ |
if (summationMethod .eq. REACTION_FIELD) then |
432 |
+ |
if (haveDielectric) then |
433 |
+ |
defaultCutoff2 = defaultCutoff*defaultCutoff |
434 |
+ |
preRF = (dielectric-1.0d0) / & |
435 |
+ |
((2.0d0*dielectric+1.0d0)*defaultCutoff2*defaultCutoff) |
436 |
+ |
preRF2 = 2.0d0*preRF |
437 |
+ |
else |
438 |
+ |
call handleError("checkSummationMethod", "Dielectric not set") |
439 |
+ |
endif |
440 |
+ |
|
441 |
+ |
endif |
442 |
+ |
|
443 |
+ |
summationMethodChecked = .true. |
444 |
+ |
end subroutine checkSummationMethod |
445 |
+ |
|
446 |
+ |
|
447 |
+ |
subroutine doElectrostaticPair(atom1, atom2, d, rij, r2, rcut, sw, & |
448 |
+ |
vpair, fpair, pot, eFrame, f, t, do_pot) |
449 |
+ |
|
450 |
|
logical, intent(in) :: do_pot |
451 |
|
|
452 |
|
integer, intent(in) :: atom1, atom2 |
453 |
|
integer :: localError |
454 |
< |
integer, intent(in) :: corrMethod |
455 |
< |
|
318 |
< |
real(kind=dp), intent(in) :: rij, r2, sw, rcuti |
454 |
> |
|
455 |
> |
real(kind=dp), intent(in) :: rij, r2, sw, rcut |
456 |
|
real(kind=dp), intent(in), dimension(3) :: d |
457 |
|
real(kind=dp), intent(inout) :: vpair |
458 |
< |
real(kind=dp), intent(inout), dimension(3) :: fpair |
458 |
> |
real(kind=dp), intent(inout), dimension(3) :: fpair |
459 |
|
|
460 |
< |
real( kind = dp ) :: pot, swi |
460 |
> |
real( kind = dp ) :: pot |
461 |
|
real( kind = dp ), dimension(9,nLocal) :: eFrame |
462 |
|
real( kind = dp ), dimension(3,nLocal) :: f |
463 |
+ |
real( kind = dp ), dimension(3,nLocal) :: felec |
464 |
|
real( kind = dp ), dimension(3,nLocal) :: t |
465 |
|
|
466 |
|
real (kind = dp), dimension(3) :: ux_i, uy_i, uz_i |
478 |
|
real (kind=dp) :: cx_i, cy_i, cz_i |
479 |
|
real (kind=dp) :: cx_j, cy_j, cz_j |
480 |
|
real (kind=dp) :: cx2, cy2, cz2 |
481 |
< |
real (kind=dp) :: ct_i, ct_j, ct_ij, a1 |
481 |
> |
real (kind=dp) :: ct_i, ct_j, ct_ij, a0, a1 |
482 |
|
real (kind=dp) :: riji, ri, ri2, ri3, ri4 |
483 |
|
real (kind=dp) :: pref, vterm, epot, dudr, vterm1, vterm2 |
484 |
|
real (kind=dp) :: xhat, yhat, zhat |
485 |
|
real (kind=dp) :: dudx, dudy, dudz |
486 |
< |
real (kind=dp) :: scale, sc2, bigR, switcher, dswitcher |
487 |
< |
real (kind=dp) :: rcuti2, rcuti3, rcuti4 |
486 |
> |
real (kind=dp) :: scale, sc2, bigR |
487 |
> |
real (kind=dp) :: varEXP |
488 |
> |
real (kind=dp) :: pot_term |
489 |
> |
real (kind=dp) :: preVal, rfVal |
490 |
> |
real (kind=dp) :: f13, f134 |
491 |
|
|
492 |
|
if (.not.allocated(ElectrostaticMap)) then |
493 |
|
call handleError("electrostatic", "no ElectrostaticMap was present before first call of do_electrostatic_pair!") |
494 |
|
return |
495 |
|
end if |
496 |
|
|
497 |
+ |
if (.not.summationMethodChecked) then |
498 |
+ |
call checkSummationMethod() |
499 |
+ |
endif |
500 |
+ |
|
501 |
|
#ifdef IS_MPI |
502 |
|
me1 = atid_Row(atom1) |
503 |
|
me2 = atid_Col(atom2) |
509 |
|
!! some variables we'll need independent of electrostatic type: |
510 |
|
|
511 |
|
riji = 1.0d0 / rij |
512 |
< |
|
512 |
> |
|
513 |
|
xhat = d(1) * riji |
514 |
|
yhat = d(2) * riji |
515 |
|
zhat = d(3) * riji |
516 |
|
|
372 |
– |
rcuti2 = rcuti*rcuti |
373 |
– |
rcuti3 = rcuti2*rcuti |
374 |
– |
rcuti4 = rcuti2*rcuti2 |
375 |
– |
|
376 |
– |
swi = 1.0d0 / sw |
377 |
– |
|
517 |
|
!! logicals |
518 |
|
i_is_Charge = ElectrostaticMap(me1)%is_Charge |
519 |
|
i_is_Dipole = ElectrostaticMap(me1)%is_Dipole |
632 |
|
cz_j = uz_j(1)*xhat + uz_j(2)*yhat + uz_j(3)*zhat |
633 |
|
endif |
634 |
|
|
496 |
– |
!!$ switcher = 1.0d0 |
497 |
– |
!!$ dswitcher = 0.0d0 |
498 |
– |
!!$ ebalance = 0.0d0 |
499 |
– |
!!$ ! weaken the dipole interaction at close range for TAP water |
500 |
– |
!!$ if (j_is_Tap .and. i_is_Tap) then |
501 |
– |
!!$ call calc_switch(rij, mu_i, switcher, dswitcher) |
502 |
– |
!!$ endif |
503 |
– |
|
635 |
|
epot = 0.0_dp |
636 |
|
dudx = 0.0_dp |
637 |
|
dudy = 0.0_dp |
648 |
|
if (i_is_Charge) then |
649 |
|
|
650 |
|
if (j_is_Charge) then |
651 |
+ |
if (screeningMethod .eq. DAMPED) then |
652 |
+ |
f0 = derfc(dampingAlpha*rij) |
653 |
+ |
varEXP = exp(-alpha2*rij*rij) |
654 |
+ |
f1 = alphaPi*rij*varEXP + f0 |
655 |
+ |
endif |
656 |
|
|
657 |
< |
if (corrMethod .eq. 1) then |
522 |
< |
vterm = pre11 * q_i * q_j * (riji - rcuti) |
657 |
> |
preVal = pre11 * q_i * q_j |
658 |
|
|
659 |
< |
vpair = vpair + vterm |
660 |
< |
epot = epot + sw * vterm |
659 |
> |
if (summationMethod .eq. SHIFTED_POTENTIAL) then |
660 |
> |
vterm = preVal * (riji*f0 - rcuti*f0c) |
661 |
|
|
662 |
< |
dudr = - sw * pre11 * q_i * q_j * (riji*riji*riji - rcuti2*rcuti) |
662 |
> |
dudr = -sw * preVal * riji * riji * f1 |
663 |
> |
|
664 |
> |
elseif (summationMethod .eq. SHIFTED_FORCE) then |
665 |
> |
vterm = preVal * ( riji*f0 - rcuti*f0c + & |
666 |
> |
f1c*rcuti2*(rij-defaultCutoff) ) |
667 |
|
|
668 |
< |
dudx = dudx + dudr * d(1) |
669 |
< |
dudy = dudy + dudr * d(2) |
670 |
< |
dudz = dudz + dudr * d(3) |
671 |
< |
|
672 |
< |
else |
534 |
< |
vterm = pre11 * q_i * q_j * riji |
535 |
< |
|
536 |
< |
vpair = vpair + vterm |
537 |
< |
epot = epot + sw * vterm |
538 |
< |
|
539 |
< |
dudr = - sw * vterm * riji |
668 |
> |
dudr = -sw*preVal * (riji*riji*f1 - rcuti2*f1c) |
669 |
> |
|
670 |
> |
elseif (summationMethod .eq. REACTION_FIELD) then |
671 |
> |
rfVal = preRF*rij*rij |
672 |
> |
vterm = preVal * ( riji + rfVal ) |
673 |
|
|
674 |
< |
dudx = dudx + dudr * xhat |
675 |
< |
dudy = dudy + dudr * yhat |
676 |
< |
dudz = dudz + dudr * zhat |
677 |
< |
|
674 |
> |
dudr = sw * preVal * ( 2.0d0*rfVal - riji )*riji |
675 |
> |
|
676 |
> |
else |
677 |
> |
vterm = preVal * riji*f0 |
678 |
> |
|
679 |
> |
dudr = - sw * preVal * riji*riji*f1 |
680 |
> |
|
681 |
|
endif |
682 |
|
|
683 |
+ |
vpair = vpair + vterm |
684 |
+ |
epot = epot + sw*vterm |
685 |
+ |
|
686 |
+ |
dudx = dudx + dudr * xhat |
687 |
+ |
dudy = dudy + dudr * yhat |
688 |
+ |
dudz = dudz + dudr * zhat |
689 |
+ |
|
690 |
|
endif |
691 |
|
|
692 |
|
if (j_is_Dipole) then |
693 |
+ |
if (screeningMethod .eq. DAMPED) then |
694 |
+ |
f0 = derfc(dampingAlpha*rij) |
695 |
+ |
varEXP = exp(-alpha2*rij*rij) |
696 |
+ |
f1 = alphaPi*rij*varEXP + f0 |
697 |
+ |
f3 = alphaPi*2.0d0*alpha2*varEXP*rij*rij*rij |
698 |
+ |
endif |
699 |
|
|
700 |
< |
pref = sw * pre12 * q_i * mu_j |
700 |
> |
pref = pre12 * q_i * mu_j |
701 |
|
|
702 |
< |
if (corrMethod .eq. 1) then |
702 |
> |
if (summationMethod .eq. REACTION_FIELD) then |
703 |
|
ri2 = riji * riji |
704 |
|
ri3 = ri2 * riji |
705 |
< |
|
706 |
< |
vterm = - pref * ct_j * (ri2 - rcuti2) |
707 |
< |
vpair = vpair + swi*vterm |
708 |
< |
epot = epot + vterm |
705 |
> |
|
706 |
> |
vterm = - pref * ct_j * ( ri2 - preRF2*rij ) |
707 |
> |
vpair = vpair + vterm |
708 |
> |
epot = epot + sw*vterm |
709 |
|
|
710 |
|
!! this has a + sign in the () because the rij vector is |
711 |
|
!! r_j - r_i and the charge-dipole potential takes the origin |
712 |
|
!! as the point dipole, which is atom j in this case. |
713 |
|
|
714 |
< |
dudx = dudx - pref * ( ri3*( uz_j(1) - 3.0d0*ct_j*xhat) & |
715 |
< |
- rcuti3*( uz_j(1) - 3.0d0*ct_j*d(1)*rcuti ) ) |
716 |
< |
dudy = dudy - pref * ( ri3*( uz_j(2) - 3.0d0*ct_j*yhat) & |
717 |
< |
- rcuti3*( uz_j(2) - 3.0d0*ct_j*d(2)*rcuti ) ) |
718 |
< |
dudz = dudz - pref * ( ri3*( uz_j(3) - 3.0d0*ct_j*zhat) & |
719 |
< |
- rcuti3*( uz_j(3) - 3.0d0*ct_j*d(3)*rcuti ) ) |
720 |
< |
|
721 |
< |
duduz_j(1) = duduz_j(1) - pref*( ri2*xhat - d(1)*rcuti3 ) |
722 |
< |
duduz_j(2) = duduz_j(2) - pref*( ri2*yhat - d(2)*rcuti3 ) |
574 |
< |
duduz_j(3) = duduz_j(3) - pref*( ri2*zhat - d(3)*rcuti3 ) |
714 |
> |
dudx = dudx - sw*pref*( ri3*(uz_j(1) - 3.0d0*ct_j*xhat) - & |
715 |
> |
preRF2*uz_j(1) ) |
716 |
> |
dudy = dudy - sw*pref*( ri3*(uz_j(2) - 3.0d0*ct_j*yhat) - & |
717 |
> |
preRF2*uz_j(2) ) |
718 |
> |
dudz = dudz - sw*pref*( ri3*(uz_j(3) - 3.0d0*ct_j*zhat) - & |
719 |
> |
preRF2*uz_j(3) ) |
720 |
> |
duduz_j(1) = duduz_j(1) - sw*pref * xhat * ( ri2 - preRF2*rij ) |
721 |
> |
duduz_j(2) = duduz_j(2) - sw*pref * yhat * ( ri2 - preRF2*rij ) |
722 |
> |
duduz_j(3) = duduz_j(3) - sw*pref * zhat * ( ri2 - preRF2*rij ) |
723 |
|
|
724 |
|
else |
725 |
|
if (j_is_SplitDipole) then |
734 |
|
ri2 = ri * ri |
735 |
|
ri3 = ri2 * ri |
736 |
|
sc2 = scale * scale |
737 |
< |
|
738 |
< |
vterm = - pref * ct_j * ri2 * scale |
739 |
< |
vpair = vpair + swi * vterm |
740 |
< |
epot = epot + vterm |
737 |
> |
|
738 |
> |
pot_term = ri2 * scale * f1 |
739 |
> |
vterm = - pref * ct_j * pot_term |
740 |
> |
vpair = vpair + vterm |
741 |
> |
epot = epot + sw*vterm |
742 |
|
|
743 |
|
!! this has a + sign in the () because the rij vector is |
744 |
|
!! r_j - r_i and the charge-dipole potential takes the origin |
745 |
|
!! as the point dipole, which is atom j in this case. |
746 |
|
|
747 |
< |
dudx = dudx - pref * ri3 * ( uz_j(1) - 3.0d0*ct_j*xhat*sc2) |
748 |
< |
dudy = dudy - pref * ri3 * ( uz_j(2) - 3.0d0*ct_j*yhat*sc2) |
749 |
< |
dudz = dudz - pref * ri3 * ( uz_j(3) - 3.0d0*ct_j*zhat*sc2) |
750 |
< |
|
751 |
< |
duduz_j(1) = duduz_j(1) - pref * ri2 * xhat * scale |
752 |
< |
duduz_j(2) = duduz_j(2) - pref * ri2 * yhat * scale |
753 |
< |
duduz_j(3) = duduz_j(3) - pref * ri2 * zhat * scale |
747 |
> |
dudx = dudx - sw*pref * ri3 * ( uz_j(1)*f1 - & |
748 |
> |
ct_j*xhat*sc2*( 3.0d0*f1 + f3 ) ) |
749 |
> |
dudy = dudy - sw*pref * ri3 * ( uz_j(2)*f1 - & |
750 |
> |
ct_j*yhat*sc2*( 3.0d0*f1 + f3 ) ) |
751 |
> |
dudz = dudz - sw*pref * ri3 * ( uz_j(3)*f1 - & |
752 |
> |
ct_j*zhat*sc2*( 3.0d0*f1 + f3 ) ) |
753 |
> |
|
754 |
> |
duduz_j(1) = duduz_j(1) - sw*pref * pot_term * xhat |
755 |
> |
duduz_j(2) = duduz_j(2) - sw*pref * pot_term * yhat |
756 |
> |
duduz_j(3) = duduz_j(3) - sw*pref * pot_term * zhat |
757 |
|
|
758 |
|
endif |
759 |
|
endif |
760 |
|
|
761 |
|
if (j_is_Quadrupole) then |
762 |
+ |
if (screeningMethod .eq. DAMPED) then |
763 |
+ |
f0 = derfc(dampingAlpha*rij) |
764 |
+ |
varEXP = exp(-alpha2*rij*rij) |
765 |
+ |
f1 = alphaPi*rij*varEXP + f0 |
766 |
+ |
f2 = alphaPi*2.0d0*alpha2*varEXP |
767 |
+ |
f3 = f2*rij*rij*rij |
768 |
+ |
f4 = 2.0d0*alpha2*f2*rij |
769 |
+ |
endif |
770 |
+ |
|
771 |
|
ri2 = riji * riji |
772 |
|
ri3 = ri2 * riji |
773 |
|
ri4 = ri2 * ri2 |
775 |
|
cy2 = cy_j * cy_j |
776 |
|
cz2 = cz_j * cz_j |
777 |
|
|
778 |
< |
|
779 |
< |
pref = sw * pre14 * q_i / 3.0_dp |
780 |
< |
|
781 |
< |
if (corrMethod .eq. 1) then |
782 |
< |
vterm1 = pref * ri3*( qxx_j * (3.0_dp*cx2 - 1.0_dp) + & |
783 |
< |
qyy_j * (3.0_dp*cy2 - 1.0_dp) + & |
784 |
< |
qzz_j * (3.0_dp*cz2 - 1.0_dp) ) |
624 |
< |
vterm2 = pref * rcuti3*( qxx_j * (3.0_dp*cx2 - 1.0_dp) + & |
625 |
< |
qyy_j * (3.0_dp*cy2 - 1.0_dp) + & |
626 |
< |
qzz_j * (3.0_dp*cz2 - 1.0_dp) ) |
627 |
< |
vpair = vpair + swi*( vterm1 - vterm2 ) |
628 |
< |
epot = epot + ( vterm1 - vterm2 ) |
629 |
< |
|
630 |
< |
dudx = dudx - (5.0_dp * & |
631 |
< |
(vterm1*riji*xhat - vterm2*rcuti2*d(1))) + pref * ( & |
632 |
< |
(ri4 - rcuti4)*(qxx_j*(6.0_dp*cx_j*ux_j(1)) - & |
633 |
< |
qxx_j*2.0_dp*(xhat - rcuti*d(1))) + & |
634 |
< |
(ri4 - rcuti4)*(qyy_j*(6.0_dp*cy_j*uy_j(1)) - & |
635 |
< |
qyy_j*2.0_dp*(xhat - rcuti*d(1))) + & |
636 |
< |
(ri4 - rcuti4)*(qzz_j*(6.0_dp*cz_j*uz_j(1)) - & |
637 |
< |
qzz_j*2.0_dp*(xhat - rcuti*d(1))) ) |
638 |
< |
dudy = dudy - (5.0_dp * & |
639 |
< |
(vterm1*riji*yhat - vterm2*rcuti2*d(2))) + pref * ( & |
640 |
< |
(ri4 - rcuti4)*(qxx_j*(6.0_dp*cx_j*ux_j(2)) - & |
641 |
< |
qxx_j*2.0_dp*(yhat - rcuti*d(2))) + & |
642 |
< |
(ri4 - rcuti4)*(qyy_j*(6.0_dp*cy_j*uy_j(2)) - & |
643 |
< |
qyy_j*2.0_dp*(yhat - rcuti*d(2))) + & |
644 |
< |
(ri4 - rcuti4)*(qzz_j*(6.0_dp*cz_j*uz_j(2)) - & |
645 |
< |
qzz_j*2.0_dp*(yhat - rcuti*d(2))) ) |
646 |
< |
dudz = dudz - (5.0_dp * & |
647 |
< |
(vterm1*riji*zhat - vterm2*rcuti2*d(3))) + pref * ( & |
648 |
< |
(ri4 - rcuti4)*(qxx_j*(6.0_dp*cx_j*ux_j(3)) - & |
649 |
< |
qxx_j*2.0_dp*(zhat - rcuti*d(3))) + & |
650 |
< |
(ri4 - rcuti4)*(qyy_j*(6.0_dp*cy_j*uy_j(3)) - & |
651 |
< |
qyy_j*2.0_dp*(zhat - rcuti*d(3))) + & |
652 |
< |
(ri4 - rcuti4)*(qzz_j*(6.0_dp*cz_j*uz_j(3)) - & |
653 |
< |
qzz_j*2.0_dp*(zhat - rcuti*d(3))) ) |
654 |
< |
|
655 |
< |
dudux_j(1) = dudux_j(1) + pref * (ri3*(qxx_j*6.0_dp*cx_j*xhat) - & |
656 |
< |
rcuti4*(qxx_j*6.0_dp*cx_j*d(1))) |
657 |
< |
dudux_j(2) = dudux_j(2) + pref * (ri3*(qxx_j*6.0_dp*cx_j*yhat) - & |
658 |
< |
rcuti4*(qxx_j*6.0_dp*cx_j*d(2))) |
659 |
< |
dudux_j(3) = dudux_j(3) + pref * (ri3*(qxx_j*6.0_dp*cx_j*zhat) - & |
660 |
< |
rcuti4*(qxx_j*6.0_dp*cx_j*d(3))) |
661 |
< |
|
662 |
< |
duduy_j(1) = duduy_j(1) + pref * (ri3*(qyy_j*6.0_dp*cy_j*xhat) - & |
663 |
< |
rcuti4*(qyy_j*6.0_dp*cx_j*d(1))) |
664 |
< |
duduy_j(2) = duduy_j(2) + pref * (ri3*(qyy_j*6.0_dp*cy_j*yhat) - & |
665 |
< |
rcuti4*(qyy_j*6.0_dp*cx_j*d(2))) |
666 |
< |
duduy_j(3) = duduy_j(3) + pref * (ri3*(qyy_j*6.0_dp*cy_j*zhat) - & |
667 |
< |
rcuti4*(qyy_j*6.0_dp*cx_j*d(3))) |
668 |
< |
|
669 |
< |
duduz_j(1) = duduz_j(1) + pref * (ri3*(qzz_j*6.0_dp*cz_j*xhat) - & |
670 |
< |
rcuti4*(qzz_j*6.0_dp*cx_j*d(1))) |
671 |
< |
duduz_j(2) = duduz_j(2) + pref * (ri3*(qzz_j*6.0_dp*cz_j*yhat) - & |
672 |
< |
rcuti4*(qzz_j*6.0_dp*cx_j*d(2))) |
673 |
< |
duduz_j(3) = duduz_j(3) + pref * (ri3*(qzz_j*6.0_dp*cz_j*zhat) - & |
674 |
< |
rcuti4*(qzz_j*6.0_dp*cx_j*d(3))) |
675 |
< |
|
676 |
< |
else |
677 |
< |
vterm = pref * ri3 * (qxx_j * (3.0_dp*cx2 - 1.0_dp) + & |
678 |
< |
qyy_j * (3.0_dp*cy2 - 1.0_dp) + & |
679 |
< |
qzz_j * (3.0_dp*cz2 - 1.0_dp)) |
680 |
< |
vpair = vpair + swi * vterm |
681 |
< |
epot = epot + vterm |
682 |
< |
|
683 |
< |
dudx = dudx - 5.0_dp*vterm*riji*xhat + pref * ri4 * ( & |
684 |
< |
qxx_j*(6.0_dp*cx_j*ux_j(1) - 2.0_dp*xhat) + & |
685 |
< |
qyy_j*(6.0_dp*cy_j*uy_j(1) - 2.0_dp*xhat) + & |
686 |
< |
qzz_j*(6.0_dp*cz_j*uz_j(1) - 2.0_dp*xhat) ) |
687 |
< |
dudy = dudy - 5.0_dp*vterm*riji*yhat + pref * ri4 * ( & |
688 |
< |
qxx_j*(6.0_dp*cx_j*ux_j(2) - 2.0_dp*yhat) + & |
689 |
< |
qyy_j*(6.0_dp*cy_j*uy_j(2) - 2.0_dp*yhat) + & |
690 |
< |
qzz_j*(6.0_dp*cz_j*uz_j(2) - 2.0_dp*yhat) ) |
691 |
< |
dudz = dudz - 5.0_dp*vterm*riji*zhat + pref * ri4 * ( & |
692 |
< |
qxx_j*(6.0_dp*cx_j*ux_j(3) - 2.0_dp*zhat) + & |
693 |
< |
qyy_j*(6.0_dp*cy_j*uy_j(3) - 2.0_dp*zhat) + & |
694 |
< |
qzz_j*(6.0_dp*cz_j*uz_j(3) - 2.0_dp*zhat) ) |
695 |
< |
|
696 |
< |
dudux_j(1) = dudux_j(1) + pref * ri3*(qxx_j*6.0_dp*cx_j*xhat) |
697 |
< |
dudux_j(2) = dudux_j(2) + pref * ri3*(qxx_j*6.0_dp*cx_j*yhat) |
698 |
< |
dudux_j(3) = dudux_j(3) + pref * ri3*(qxx_j*6.0_dp*cx_j*zhat) |
699 |
< |
|
700 |
< |
duduy_j(1) = duduy_j(1) + pref * ri3*(qyy_j*6.0_dp*cy_j*xhat) |
701 |
< |
duduy_j(2) = duduy_j(2) + pref * ri3*(qyy_j*6.0_dp*cy_j*yhat) |
702 |
< |
duduy_j(3) = duduy_j(3) + pref * ri3*(qyy_j*6.0_dp*cy_j*zhat) |
703 |
< |
|
704 |
< |
duduz_j(1) = duduz_j(1) + pref * ri3*(qzz_j*6.0_dp*cz_j*xhat) |
705 |
< |
duduz_j(2) = duduz_j(2) + pref * ri3*(qzz_j*6.0_dp*cz_j*yhat) |
706 |
< |
duduz_j(3) = duduz_j(3) + pref * ri3*(qzz_j*6.0_dp*cz_j*zhat) |
778 |
> |
pref = pre14 * q_i / 3.0_dp |
779 |
> |
pot_term = ri3*(qxx_j * (3.0_dp*cx2 - 1.0_dp) + & |
780 |
> |
qyy_j * (3.0_dp*cy2 - 1.0_dp) + & |
781 |
> |
qzz_j * (3.0_dp*cz2 - 1.0_dp)) |
782 |
> |
vterm = pref * (pot_term*f1 + (qxx_j*cx2 + qyy_j*cy2 + qzz_j*cz2)*f2) |
783 |
> |
vpair = vpair + vterm |
784 |
> |
epot = epot + sw*vterm |
785 |
|
|
786 |
< |
endif |
786 |
> |
dudx = dudx - sw*pref*pot_term*riji*xhat*(5.0d0*f1 + f3) + & |
787 |
> |
sw*pref*ri4 * ( & |
788 |
> |
qxx_j*(2.0_dp*cx_j*ux_j(1)*(3.0d0*f1 + f3) - 2.0_dp*xhat*f1) + & |
789 |
> |
qyy_j*(2.0_dp*cy_j*uy_j(1)*(3.0d0*f1 + f3) - 2.0_dp*xhat*f1) + & |
790 |
> |
qzz_j*(2.0_dp*cz_j*uz_j(1)*(3.0d0*f1 + f3) - 2.0_dp*xhat*f1) ) & |
791 |
> |
+ (qxx_j*cx2 + qyy_j*cy2 + qzz_j*cz2)*f4 |
792 |
> |
dudy = dudy - sw*pref*pot_term*riji*yhat*(5.0d0*f1 + f3) + & |
793 |
> |
sw*pref*ri4 * ( & |
794 |
> |
qxx_j*(2.0_dp*cx_j*ux_j(2)*(3.0d0*f1 + f3) - 2.0_dp*yhat*f1) + & |
795 |
> |
qyy_j*(2.0_dp*cy_j*uy_j(2)*(3.0d0*f1 + f3) - 2.0_dp*yhat*f1) + & |
796 |
> |
qzz_j*(2.0_dp*cz_j*uz_j(2)*(3.0d0*f1 + f3) - 2.0_dp*yhat*f1) ) & |
797 |
> |
+ (qxx_j*cx2 + qyy_j*cy2 + qzz_j*cz2)*f4 |
798 |
> |
dudz = dudz - sw*pref*pot_term*riji*zhat*(5.0d0*f1 + f3) + & |
799 |
> |
sw*pref*ri4 * ( & |
800 |
> |
qxx_j*(2.0_dp*cx_j*ux_j(3)*(3.0d0*f1 + f3) - 2.0_dp*zhat*f1) + & |
801 |
> |
qyy_j*(2.0_dp*cy_j*uy_j(3)*(3.0d0*f1 + f3) - 2.0_dp*zhat*f1) + & |
802 |
> |
qzz_j*(2.0_dp*cz_j*uz_j(3)*(3.0d0*f1 + f3) - 2.0_dp*zhat*f1) ) & |
803 |
> |
+ (qxx_j*cx2 + qyy_j*cy2 + qzz_j*cz2)*f4 |
804 |
> |
|
805 |
> |
dudux_j(1) = dudux_j(1) + sw*pref*ri3*( (qxx_j*2.0_dp*cx_j*xhat) & |
806 |
> |
* (3.0d0*f1 + f3) ) |
807 |
> |
dudux_j(2) = dudux_j(2) + sw*pref*ri3*( (qxx_j*2.0_dp*cx_j*yhat) & |
808 |
> |
* (3.0d0*f1 + f3) ) |
809 |
> |
dudux_j(3) = dudux_j(3) + sw*pref*ri3*( (qxx_j*2.0_dp*cx_j*zhat) & |
810 |
> |
* (3.0d0*f1 + f3) ) |
811 |
> |
|
812 |
> |
duduy_j(1) = duduy_j(1) + sw*pref*ri3*( (qyy_j*2.0_dp*cy_j*xhat) & |
813 |
> |
* (3.0d0*f1 + f3) ) |
814 |
> |
duduy_j(2) = duduy_j(2) + sw*pref*ri3*( (qyy_j*2.0_dp*cy_j*yhat) & |
815 |
> |
* (3.0d0*f1 + f3) ) |
816 |
> |
duduy_j(3) = duduy_j(3) + sw*pref*ri3*( (qyy_j*2.0_dp*cy_j*zhat) & |
817 |
> |
* (3.0d0*f1 + f3) ) |
818 |
> |
|
819 |
> |
duduz_j(1) = duduz_j(1) + sw*pref*ri3*( (qzz_j*2.0_dp*cz_j*xhat) & |
820 |
> |
* (3.0d0*f1 + f3) ) |
821 |
> |
duduz_j(2) = duduz_j(2) + sw*pref*ri3*( (qzz_j*2.0_dp*cz_j*yhat) & |
822 |
> |
* (3.0d0*f1 + f3) ) |
823 |
> |
duduz_j(3) = duduz_j(3) + sw*pref*ri3*( (qzz_j*2.0_dp*cz_j*zhat) & |
824 |
> |
* (3.0d0*f1 + f3) ) |
825 |
> |
|
826 |
|
endif |
827 |
|
endif |
828 |
< |
|
828 |
> |
|
829 |
|
if (i_is_Dipole) then |
830 |
|
|
831 |
|
if (j_is_Charge) then |
832 |
+ |
if (screeningMethod .eq. DAMPED) then |
833 |
+ |
f0 = derfc(dampingAlpha*rij) |
834 |
+ |
varEXP = exp(-alpha2*rij*rij) |
835 |
+ |
f1 = alphaPi*rij*varEXP + f0 |
836 |
+ |
f3 = alphaPi*2.0d0*alpha2*varEXP*rij*rij*rij |
837 |
+ |
endif |
838 |
+ |
|
839 |
+ |
pref = pre12 * q_j * mu_i |
840 |
+ |
|
841 |
+ |
if (summationMethod .eq. SHIFTED_POTENTIAL) then |
842 |
+ |
ri2 = riji * riji |
843 |
+ |
ri3 = ri2 * riji |
844 |
+ |
|
845 |
+ |
pot_term = ri2*f1 - rcuti2*f1c |
846 |
+ |
vterm = pref * ct_i * pot_term |
847 |
+ |
vpair = vpair + vterm |
848 |
+ |
epot = epot + sw*vterm |
849 |
+ |
|
850 |
+ |
dudx = dudx + sw*pref*( ri3*(uz_i(1)*f1-ct_i*xhat*(3.0d0*f1+f3)) ) |
851 |
+ |
dudy = dudy + sw*pref*( ri3*(uz_i(2)*f1-ct_i*yhat*(3.0d0*f1+f3)) ) |
852 |
+ |
dudz = dudz + sw*pref*( ri3*(uz_i(3)*f1-ct_i*zhat*(3.0d0*f1+f3)) ) |
853 |
+ |
|
854 |
+ |
duduz_i(1) = duduz_i(1) + sw*pref * xhat * pot_term |
855 |
+ |
duduz_i(2) = duduz_i(2) + sw*pref * yhat * pot_term |
856 |
+ |
duduz_i(3) = duduz_i(3) + sw*pref * zhat * pot_term |
857 |
|
|
858 |
< |
pref = sw * pre12 * q_j * mu_i |
717 |
< |
|
718 |
< |
if (corrMethod .eq. 1) then |
858 |
> |
elseif (summationMethod .eq. SHIFTED_FORCE) then |
859 |
|
ri2 = riji * riji |
860 |
|
ri3 = ri2 * riji |
861 |
|
|
862 |
< |
vterm = pref * ct_i * (ri2 - rcuti2) |
863 |
< |
vpair = vpair + swi * vterm |
864 |
< |
epot = epot + vterm |
862 |
> |
!! might need a -(f1c-f0c) or dct_i/dr in the derivative term... |
863 |
> |
pot_term = ri2*f1 - rcuti2*f1c + & |
864 |
> |
(2.0d0*rcuti3*f1c + f2c)*( rij - defaultCutoff ) |
865 |
> |
vterm = pref * ct_i * pot_term |
866 |
> |
vpair = vpair + vterm |
867 |
> |
epot = epot + sw*vterm |
868 |
|
|
869 |
< |
!! this has a + sign in the () because the rij vector is |
870 |
< |
!! r_j - r_i and the charge-dipole potential takes the origin |
871 |
< |
!! as the point dipole, which is atom j in this case. |
869 |
> |
dudx = dudx + sw*pref*( ri3*(uz_i(1)*f1-ct_i*xhat*(3.0d0*f1+f3)) & |
870 |
> |
- rcuti3*(uz_i(1)*f1c-ct_i*xhat*(3.0d0*f1c+f3c)) ) |
871 |
> |
dudy = dudy + sw*pref*( ri3*(uz_i(2)*f1-ct_i*yhat*(3.0d0*f1+f3)) & |
872 |
> |
- rcuti3*(uz_i(1)*f1c-ct_i*xhat*(3.0d0*f1c+f3c)) ) |
873 |
> |
dudz = dudz + sw*pref*( ri3*(uz_i(3)*f1-ct_i*zhat*(3.0d0*f1+f3)) & |
874 |
> |
- rcuti3*(uz_i(1)*f1c-ct_i*xhat*(3.0d0*f1c+f3c)) ) |
875 |
|
|
876 |
< |
dudx = dudx + pref * ( ri3*( uz_i(1) - 3.0d0*ct_i*xhat) & |
877 |
< |
- rcuti3*( uz_i(1) - 3.0d0*ct_i*d(1)*rcuti ) ) |
878 |
< |
dudy = dudy + pref * ( ri3*( uz_i(2) - 3.0d0*ct_i*yhat) & |
879 |
< |
- rcuti3*( uz_i(2) - 3.0d0*ct_i*d(2)*rcuti ) ) |
880 |
< |
dudz = dudz + pref * ( ri3*( uz_i(3) - 3.0d0*ct_i*zhat) & |
881 |
< |
- rcuti3*( uz_i(3) - 3.0d0*ct_i*d(3)*rcuti ) ) |
876 |
> |
duduz_i(1) = duduz_i(1) + sw*pref * xhat * pot_term |
877 |
> |
duduz_i(2) = duduz_i(2) + sw*pref * yhat * pot_term |
878 |
> |
duduz_i(3) = duduz_i(3) + sw*pref * zhat * pot_term |
879 |
> |
|
880 |
> |
elseif (summationMethod .eq. REACTION_FIELD) then |
881 |
> |
ri2 = riji * riji |
882 |
> |
ri3 = ri2 * riji |
883 |
> |
|
884 |
> |
vterm = pref * ct_i * ( ri2 - preRF2*rij ) |
885 |
> |
vpair = vpair + vterm |
886 |
> |
epot = epot + sw*vterm |
887 |
|
|
888 |
< |
duduz_i(1) = duduz_i(1) - pref*( ri2*xhat - d(1)*rcuti3 ) |
889 |
< |
duduz_i(2) = duduz_i(2) - pref*( ri2*yhat - d(2)*rcuti3 ) |
890 |
< |
duduz_i(3) = duduz_i(3) - pref*( ri2*zhat - d(3)*rcuti3 ) |
888 |
> |
dudx = dudx + sw*pref * ( ri3*(uz_i(1) - 3.0d0*ct_i*xhat) - & |
889 |
> |
preRF2*uz_i(1) ) |
890 |
> |
dudy = dudy + sw*pref * ( ri3*(uz_i(2) - 3.0d0*ct_i*yhat) - & |
891 |
> |
preRF2*uz_i(2) ) |
892 |
> |
dudz = dudz + sw*pref * ( ri3*(uz_i(3) - 3.0d0*ct_i*zhat) - & |
893 |
> |
preRF2*uz_i(3) ) |
894 |
> |
|
895 |
> |
duduz_i(1) = duduz_i(1) + sw*pref * xhat * ( ri2 - preRF2*rij ) |
896 |
> |
duduz_i(2) = duduz_i(2) + sw*pref * yhat * ( ri2 - preRF2*rij ) |
897 |
> |
duduz_i(3) = duduz_i(3) + sw*pref * zhat * ( ri2 - preRF2*rij ) |
898 |
|
|
899 |
|
else |
900 |
|
if (i_is_SplitDipole) then |
909 |
|
ri2 = ri * ri |
910 |
|
ri3 = ri2 * ri |
911 |
|
sc2 = scale * scale |
912 |
+ |
|
913 |
+ |
pot_term = ri2 * f1 * scale |
914 |
+ |
vterm = pref * ct_i * pot_term |
915 |
+ |
vpair = vpair + vterm |
916 |
+ |
epot = epot + sw*vterm |
917 |
|
|
918 |
< |
vterm = pref * ct_i * ri2 * scale |
919 |
< |
vpair = vpair + swi * vterm |
920 |
< |
epot = epot + vterm |
918 |
> |
dudx = dudx + sw*pref * ri3 * ( uz_i(1)*f1 - & |
919 |
> |
ct_i*xhat*sc2*( 3.0d0*f1 + f3 ) ) |
920 |
> |
dudy = dudy + sw*pref * ri3 * ( uz_i(2)*f1 - & |
921 |
> |
ct_i*yhat*sc2*( 3.0d0*f1 + f3 ) ) |
922 |
> |
dudz = dudz + sw*pref * ri3 * ( uz_i(3)*f1 - & |
923 |
> |
ct_i*zhat*sc2*( 3.0d0*f1 + f3 ) ) |
924 |
|
|
925 |
< |
dudx = dudx + pref * ri3 * ( uz_i(1) - 3.0d0 * ct_i * xhat*sc2) |
926 |
< |
dudy = dudy + pref * ri3 * ( uz_i(2) - 3.0d0 * ct_i * yhat*sc2) |
927 |
< |
dudz = dudz + pref * ri3 * ( uz_i(3) - 3.0d0 * ct_i * zhat*sc2) |
762 |
< |
|
763 |
< |
duduz_i(1) = duduz_i(1) + pref * ri2 * xhat * scale |
764 |
< |
duduz_i(2) = duduz_i(2) + pref * ri2 * yhat * scale |
765 |
< |
duduz_i(3) = duduz_i(3) + pref * ri2 * zhat * scale |
925 |
> |
duduz_i(1) = duduz_i(1) + sw*pref * pot_term * xhat |
926 |
> |
duduz_i(2) = duduz_i(2) + sw*pref * pot_term * yhat |
927 |
> |
duduz_i(3) = duduz_i(3) + sw*pref * pot_term * zhat |
928 |
|
endif |
929 |
|
endif |
930 |
< |
|
930 |
> |
|
931 |
|
if (j_is_Dipole) then |
932 |
+ |
if (screeningMethod .eq. DAMPED) then |
933 |
+ |
f0 = derfc(dampingAlpha*rij) |
934 |
+ |
varEXP = exp(-alpha2*rij*rij) |
935 |
+ |
f1 = alphaPi*rij*varEXP + f0 |
936 |
+ |
f2 = alphaPi*2.0d0*alpha2*varEXP |
937 |
+ |
f3 = f2*rij*rij*rij |
938 |
+ |
f4 = 2.0d0*alpha2*f3*rij*rij |
939 |
+ |
endif |
940 |
|
|
941 |
< |
pref = sw * pre22 * mu_i * mu_j |
941 |
> |
ct_ij = uz_i(1)*uz_j(1) + uz_i(2)*uz_j(2) + uz_i(3)*uz_j(3) |
942 |
> |
|
943 |
> |
ri2 = riji * riji |
944 |
> |
ri3 = ri2 * riji |
945 |
> |
ri4 = ri2 * ri2 |
946 |
> |
|
947 |
> |
pref = pre22 * mu_i * mu_j |
948 |
|
|
949 |
< |
if (corrMethod .eq. 1) then |
950 |
< |
ri2 = riji * riji |
951 |
< |
ri3 = ri2 * riji |
952 |
< |
ri4 = ri2 * ri2 |
953 |
< |
|
778 |
< |
vterm = pref * (ri3 - rcuti3) * (ct_ij - 3.0d0 * ct_i * ct_j) |
779 |
< |
vpair = vpair + swi * vterm |
780 |
< |
epot = epot + vterm |
949 |
> |
if (summationMethod .eq. REACTION_FIELD) then |
950 |
> |
vterm = pref*( ri3*(ct_ij - 3.0d0 * ct_i * ct_j) - & |
951 |
> |
preRF2*ct_ij ) |
952 |
> |
vpair = vpair + vterm |
953 |
> |
epot = epot + sw*vterm |
954 |
|
|
955 |
|
a1 = 5.0d0 * ct_i * ct_j - ct_ij |
956 |
|
|
957 |
< |
dudx = dudx + pref*3.0d0*ri4 & |
958 |
< |
*(a1*xhat-ct_i*uz_j(1)-ct_j*uz_i(1)) - & |
959 |
< |
pref*3.0d0*rcuti4*(a1*rcuti*d(1)-ct_i*uz_j(1)-ct_j*uz_i(1)) |
960 |
< |
dudy = dudy + pref*3.0d0*ri4 & |
961 |
< |
*(a1*yhat-ct_i*uz_j(2)-ct_j*uz_i(2)) - & |
962 |
< |
pref*3.0d0*rcuti4*(a1*rcuti*d(2)-ct_i*uz_j(2)-ct_j*uz_i(2)) |
790 |
< |
dudz = dudz + pref*3.0d0*ri4 & |
791 |
< |
*(a1*zhat-ct_i*uz_j(3)-ct_j*uz_i(3)) - & |
792 |
< |
pref*3.0d0*rcuti4*(a1*rcuti*d(3)-ct_i*uz_j(3)-ct_j*uz_i(3)) |
957 |
> |
dudx = dudx + sw*pref*3.0d0*ri4 & |
958 |
> |
* (a1*xhat-ct_i*uz_j(1)-ct_j*uz_i(1)) |
959 |
> |
dudy = dudy + sw*pref*3.0d0*ri4 & |
960 |
> |
* (a1*yhat-ct_i*uz_j(2)-ct_j*uz_i(2)) |
961 |
> |
dudz = dudz + sw*pref*3.0d0*ri4 & |
962 |
> |
* (a1*zhat-ct_i*uz_j(3)-ct_j*uz_i(3)) |
963 |
|
|
964 |
< |
duduz_i(1) = duduz_i(1) + pref*(ri3*(uz_j(1) - 3.0d0*ct_j*xhat) & |
965 |
< |
- rcuti3*(uz_j(1) - 3.0d0*ct_j*d(1)*rcuti)) |
966 |
< |
duduz_i(2) = duduz_i(2) + pref*(ri3*(uz_j(2) - 3.0d0*ct_j*yhat) & |
967 |
< |
- rcuti3*(uz_j(2) - 3.0d0*ct_j*d(2)*rcuti)) |
968 |
< |
duduz_i(3) = duduz_i(3) + pref*(ri3*(uz_j(3) - 3.0d0*ct_j*zhat) & |
969 |
< |
- rcuti3*(uz_j(3) - 3.0d0*ct_j*d(3)*rcuti)) |
970 |
< |
duduz_j(1) = duduz_j(1) + pref*(ri3*(uz_i(1) - 3.0d0*ct_i*xhat) & |
971 |
< |
- rcuti3*(uz_i(1) - 3.0d0*ct_i*d(1)*rcuti)) |
972 |
< |
duduz_j(2) = duduz_j(2) + pref*(ri3*(uz_i(2) - 3.0d0*ct_i*yhat) & |
973 |
< |
- rcuti3*(uz_i(2) - 3.0d0*ct_i*d(2)*rcuti)) |
974 |
< |
duduz_j(3) = duduz_j(3) + pref*(ri3*(uz_i(3) - 3.0d0*ct_i*zhat) & |
975 |
< |
- rcuti3*(uz_i(3) - 3.0d0*ct_i*d(3)*rcuti)) |
964 |
> |
duduz_i(1) = duduz_i(1) + sw*pref*(ri3*(uz_j(1)-3.0d0*ct_j*xhat) & |
965 |
> |
- preRF2*uz_j(1)) |
966 |
> |
duduz_i(2) = duduz_i(2) + sw*pref*(ri3*(uz_j(2)-3.0d0*ct_j*yhat) & |
967 |
> |
- preRF2*uz_j(2)) |
968 |
> |
duduz_i(3) = duduz_i(3) + sw*pref*(ri3*(uz_j(3)-3.0d0*ct_j*zhat) & |
969 |
> |
- preRF2*uz_j(3)) |
970 |
> |
duduz_j(1) = duduz_j(1) + sw*pref*(ri3*(uz_i(1)-3.0d0*ct_i*xhat) & |
971 |
> |
- preRF2*uz_i(1)) |
972 |
> |
duduz_j(2) = duduz_j(2) + sw*pref*(ri3*(uz_i(2)-3.0d0*ct_i*yhat) & |
973 |
> |
- preRF2*uz_i(2)) |
974 |
> |
duduz_j(3) = duduz_j(3) + sw*pref*(ri3*(uz_i(3)-3.0d0*ct_i*zhat) & |
975 |
> |
- preRF2*uz_i(3)) |
976 |
> |
|
977 |
|
else |
807 |
– |
|
978 |
|
if (i_is_SplitDipole) then |
979 |
|
if (j_is_SplitDipole) then |
980 |
|
BigR = sqrt(r2 + 0.25_dp * d_i * d_i + 0.25_dp * d_j * d_j) |
994 |
|
endif |
995 |
|
endif |
996 |
|
|
827 |
– |
ct_ij = uz_i(1)*uz_j(1) + uz_i(2)*uz_j(2) + uz_i(3)*uz_j(3) |
828 |
– |
|
829 |
– |
ri2 = ri * ri |
830 |
– |
ri3 = ri2 * ri |
831 |
– |
ri4 = ri2 * ri2 |
997 |
|
sc2 = scale * scale |
998 |
+ |
|
999 |
+ |
pot_term = (ct_ij - 3.0d0 * ct_i * ct_j * sc2) |
1000 |
+ |
vterm = pref * ( ri3*pot_term*f1 + (ct_i * ct_j)*f2 ) |
1001 |
+ |
vpair = vpair + vterm |
1002 |
+ |
epot = epot + sw*vterm |
1003 |
|
|
1004 |
< |
vterm = pref * ri3 * (ct_ij - 3.0d0 * ct_i * ct_j * sc2) |
1005 |
< |
vpair = vpair + swi * vterm |
836 |
< |
epot = epot + vterm |
1004 |
> |
f13 = f1+f3 |
1005 |
> |
f134 = f13 + f4 |
1006 |
|
|
1007 |
< |
a1 = 5.0d0 * ct_i * ct_j * sc2 - ct_ij |
1007 |
> |
!!$ dudx = dudx + sw*pref * ( ri4*scale*( & |
1008 |
> |
!!$ 3.0d0*(a1*xhat-ct_i*uz_j(1)-ct_j*uz_i(1))*f1 & |
1009 |
> |
!!$ - pot_term*f3) & |
1010 |
> |
!!$ + 2.0d0*ct_i*ct_j*xhat*(ct_i*uz_j(1)+ct_j*uz_i(1))*f3 & |
1011 |
> |
!!$ + (ct_i * ct_j)*f4 ) |
1012 |
> |
!!$ dudy = dudy + sw*pref * ( ri4*scale*( & |
1013 |
> |
!!$ 3.0d0*(a1*yhat-ct_i*uz_j(2)-ct_j*uz_i(2))*f1 & |
1014 |
> |
!!$ - pot_term*f3) & |
1015 |
> |
!!$ + 2.0d0*ct_i*ct_j*yhat*(ct_i*uz_j(2)+ct_j*uz_i(2))*f3 & |
1016 |
> |
!!$ + (ct_i * ct_j)*f4 ) |
1017 |
> |
!!$ dudz = dudz + sw*pref * ( ri4*scale*( & |
1018 |
> |
!!$ 3.0d0*(a1*zhat-ct_i*uz_j(3)-ct_j*uz_i(3))*f1 & |
1019 |
> |
!!$ - pot_term*f3) & |
1020 |
> |
!!$ + 2.0d0*ct_i*ct_j*zhat*(ct_i*uz_j(3)+ct_j*uz_i(3))*f3 & |
1021 |
> |
!!$ + (ct_i * ct_j)*f4 ) |
1022 |
> |
|
1023 |
> |
dudx = dudx + sw*pref * ( ri4*scale*( & |
1024 |
> |
15.0d0*(ct_i * ct_j * sc2)*xhat*f134 - & |
1025 |
> |
3.0d0*(ct_i*uz_j(1) + ct_j*uz_i(1) + ct_ij*xhat)*f134) ) |
1026 |
> |
dudy = dudy + sw*pref * ( ri4*scale*( & |
1027 |
> |
15.0d0*(ct_i * ct_j * sc2)*yhat*f134 - & |
1028 |
> |
3.0d0*(ct_i*uz_j(2) + ct_j*uz_i(2) + ct_ij*yhat)*f134) ) |
1029 |
> |
dudz = dudz + sw*pref * ( ri4*scale*( & |
1030 |
> |
15.0d0*(ct_i * ct_j * sc2)*zhat*f134 - & |
1031 |
> |
3.0d0*(ct_i*uz_j(3) + ct_j*uz_i(3) + ct_ij*zhat)*f134) ) |
1032 |
|
|
1033 |
< |
dudx = dudx + pref*3.0d0*ri4*scale & |
1034 |
< |
*(a1*xhat-ct_i*uz_j(1)-ct_j*uz_i(1)) |
1035 |
< |
dudy = dudy + pref*3.0d0*ri4*scale & |
1036 |
< |
*(a1*yhat-ct_i*uz_j(2)-ct_j*uz_i(2)) |
1037 |
< |
dudz = dudz + pref*3.0d0*ri4*scale & |
1038 |
< |
*(a1*zhat-ct_i*uz_j(3)-ct_j*uz_i(3)) |
1033 |
> |
duduz_i(1) = duduz_i(1) + sw*pref * & |
1034 |
> |
( ri3*(uz_j(1) - 3.0d0*ct_j*xhat*sc2)*f1 + (ct_j*xhat)*f2 ) |
1035 |
> |
duduz_i(2) = duduz_i(2) + sw*pref * & |
1036 |
> |
( ri3*(uz_j(2) - 3.0d0*ct_j*yhat*sc2)*f1 + (ct_j*yhat)*f2 ) |
1037 |
> |
duduz_i(3) = duduz_i(3) + sw*pref * & |
1038 |
> |
( ri3*(uz_j(3) - 3.0d0*ct_j*zhat*sc2)*f1 + (ct_j*zhat)*f2 ) |
1039 |
|
|
1040 |
< |
duduz_i(1) = duduz_i(1) + pref*ri3 & |
1041 |
< |
*(uz_j(1) - 3.0d0*ct_j*xhat*sc2) |
1042 |
< |
duduz_i(2) = duduz_i(2) + pref*ri3 & |
1043 |
< |
*(uz_j(2) - 3.0d0*ct_j*yhat*sc2) |
1044 |
< |
duduz_i(3) = duduz_i(3) + pref*ri3 & |
1045 |
< |
*(uz_j(3) - 3.0d0*ct_j*zhat*sc2) |
853 |
< |
|
854 |
< |
duduz_j(1) = duduz_j(1) + pref*ri3 & |
855 |
< |
*(uz_i(1) - 3.0d0*ct_i*xhat*sc2) |
856 |
< |
duduz_j(2) = duduz_j(2) + pref*ri3 & |
857 |
< |
*(uz_i(2) - 3.0d0*ct_i*yhat*sc2) |
858 |
< |
duduz_j(3) = duduz_j(3) + pref*ri3 & |
859 |
< |
*(uz_i(3) - 3.0d0*ct_i*zhat*sc2) |
1040 |
> |
duduz_j(1) = duduz_j(1) + sw*pref * & |
1041 |
> |
( ri3*(uz_i(1) - 3.0d0*ct_i*xhat*sc2)*f1 + (ct_i*xhat)*f2 ) |
1042 |
> |
duduz_j(2) = duduz_j(2) + sw*pref * & |
1043 |
> |
( ri3*(uz_i(2) - 3.0d0*ct_i*yhat*sc2)*f1 + (ct_i*yhat)*f2 ) |
1044 |
> |
duduz_j(3) = duduz_j(3) + sw*pref * & |
1045 |
> |
( ri3*(uz_i(3) - 3.0d0*ct_i*zhat*sc2)*f1 + (ct_i*zhat)*f2 ) |
1046 |
|
endif |
1047 |
|
endif |
1048 |
|
endif |
1049 |
|
|
1050 |
|
if (i_is_Quadrupole) then |
1051 |
|
if (j_is_Charge) then |
1052 |
+ |
if (screeningMethod .eq. DAMPED) then |
1053 |
+ |
f0 = derfc(dampingAlpha*rij) |
1054 |
+ |
varEXP = exp(-alpha2*rij*rij) |
1055 |
+ |
f1 = alphaPi*rij*varEXP + f0 |
1056 |
+ |
f2 = alphaPi*2.0d0*alpha2*varEXP |
1057 |
+ |
f3 = f2*rij*rij*rij |
1058 |
+ |
f4 = 2.0d0*alpha2*f2*rij |
1059 |
+ |
endif |
1060 |
|
|
1061 |
|
ri2 = riji * riji |
1062 |
|
ri3 = ri2 * riji |
1065 |
|
cy2 = cy_i * cy_i |
1066 |
|
cz2 = cz_i * cz_i |
1067 |
|
|
1068 |
< |
pref = sw * pre14 * q_j / 3.0_dp |
1068 |
> |
pref = pre14 * q_j / 3.0_dp |
1069 |
> |
pot_term = ri3 * (qxx_i * (3.0_dp*cx2 - 1.0_dp) + & |
1070 |
> |
qyy_i * (3.0_dp*cy2 - 1.0_dp) + & |
1071 |
> |
qzz_i * (3.0_dp*cz2 - 1.0_dp)) |
1072 |
> |
vterm = pref * (pot_term*f1 + (qxx_i*cx2 + qyy_i*cy2 + qzz_i*cz2)*f2) |
1073 |
> |
vpair = vpair + vterm |
1074 |
> |
epot = epot + sw*vterm |
1075 |
> |
|
1076 |
> |
dudx = dudx - sw*pref*pot_term*riji*xhat*(5.0d0*f1 + f3) + & |
1077 |
> |
sw*pref*ri4 * ( & |
1078 |
> |
qxx_i*(2.0_dp*cx_i*ux_i(1)*(3.0d0*f1 + f3) - 2.0_dp*xhat*f1) + & |
1079 |
> |
qyy_i*(2.0_dp*cy_i*uy_i(1)*(3.0d0*f1 + f3) - 2.0_dp*xhat*f1) + & |
1080 |
> |
qzz_i*(2.0_dp*cz_i*uz_i(1)*(3.0d0*f1 + f3) - 2.0_dp*xhat*f1) ) & |
1081 |
> |
+ (qxx_i*cx2 + qyy_i*cy2 + qzz_i*cz2)*f4 |
1082 |
> |
dudy = dudy - sw*pref*pot_term*riji*yhat*(5.0d0*f1 + f3) + & |
1083 |
> |
sw*pref*ri4 * ( & |
1084 |
> |
qxx_i*(2.0_dp*cx_i*ux_i(2)*(3.0d0*f1 + f3) - 2.0_dp*yhat*f1) + & |
1085 |
> |
qyy_i*(2.0_dp*cy_i*uy_i(2)*(3.0d0*f1 + f3) - 2.0_dp*yhat*f1) + & |
1086 |
> |
qzz_i*(2.0_dp*cz_i*uz_i(2)*(3.0d0*f1 + f3) - 2.0_dp*yhat*f1) ) & |
1087 |
> |
+ (qxx_i*cx2 + qyy_i*cy2 + qzz_i*cz2)*f4 |
1088 |
> |
dudz = dudz - sw*pref*pot_term*riji*zhat*(5.0d0*f1 + f3) + & |
1089 |
> |
sw*pref*ri4 * ( & |
1090 |
> |
qxx_i*(2.0_dp*cx_i*ux_i(3)*(3.0d0*f1 + f3) - 2.0_dp*zhat*f1) + & |
1091 |
> |
qyy_i*(2.0_dp*cy_i*uy_i(3)*(3.0d0*f1 + f3) - 2.0_dp*zhat*f1) + & |
1092 |
> |
qzz_i*(2.0_dp*cz_i*uz_i(3)*(3.0d0*f1 + f3) - 2.0_dp*zhat*f1) ) & |
1093 |
> |
+ (qxx_i*cx2 + qyy_i*cy2 + qzz_i*cz2)*f4 |
1094 |
> |
|
1095 |
> |
dudux_i(1) = dudux_i(1) + sw*pref*( ri3*(qxx_i*2.0_dp*cx_i*xhat) & |
1096 |
> |
* (3.0d0*f1 + f3) ) |
1097 |
> |
dudux_i(2) = dudux_i(2) + sw*pref*( ri3*(qxx_i*2.0_dp*cx_i*yhat) & |
1098 |
> |
* (3.0d0*f1 + f3) ) |
1099 |
> |
dudux_i(3) = dudux_i(3) + sw*pref*( ri3*(qxx_i*2.0_dp*cx_i*zhat) & |
1100 |
> |
* (3.0d0*f1 + f3) ) |
1101 |
> |
|
1102 |
> |
duduy_i(1) = duduy_i(1) + sw*pref*( ri3*(qyy_i*2.0_dp*cy_i*xhat) & |
1103 |
> |
* (3.0d0*f1 + f3) ) |
1104 |
> |
duduy_i(2) = duduy_i(2) + sw*pref*( ri3*(qyy_i*2.0_dp*cy_i*yhat) & |
1105 |
> |
* (3.0d0*f1 + f3) ) |
1106 |
> |
duduy_i(3) = duduy_i(3) + sw*pref*( ri3*(qyy_i*2.0_dp*cy_i*zhat) & |
1107 |
> |
* (3.0d0*f1 + f3) ) |
1108 |
> |
|
1109 |
> |
duduz_i(1) = duduz_i(1) + sw*pref*( ri3*(qzz_i*2.0_dp*cz_i*xhat) & |
1110 |
> |
* (3.0d0*f1 + f3) ) |
1111 |
> |
duduz_i(2) = duduz_i(2) + sw*pref*( ri3*(qzz_i*2.0_dp*cz_i*yhat) & |
1112 |
> |
* (3.0d0*f1 + f3) ) |
1113 |
> |
duduz_i(3) = duduz_i(3) + sw*pref*( ri3*(qzz_i*2.0_dp*cz_i*zhat) & |
1114 |
> |
* (3.0d0*f1 + f3) ) |
1115 |
|
|
876 |
– |
if (corrMethod .eq. 1) then |
877 |
– |
vterm1 = pref * ri3*( qxx_i * (3.0_dp*cx2 - 1.0_dp) + & |
878 |
– |
qyy_i * (3.0_dp*cy2 - 1.0_dp) + & |
879 |
– |
qzz_i * (3.0_dp*cz2 - 1.0_dp) ) |
880 |
– |
vterm2 = pref * rcuti3*( qxx_i * (3.0_dp*cx2 - 1.0_dp) + & |
881 |
– |
qyy_i * (3.0_dp*cy2 - 1.0_dp) + & |
882 |
– |
qzz_i * (3.0_dp*cz2 - 1.0_dp) ) |
883 |
– |
vpair = vpair + swi * ( vterm1 - vterm2 ) |
884 |
– |
epot = epot + ( vterm1 - vterm2 ) |
885 |
– |
|
886 |
– |
dudx = dudx - (5.0_dp*(vterm1*riji*xhat - vterm2*rcuti2*d(1))) + & |
887 |
– |
pref * ( (ri4 - rcuti4)*(qxx_i*(6.0_dp*cx_i*ux_i(1)) - & |
888 |
– |
qxx_i*2.0_dp*(xhat - rcuti*d(1))) + & |
889 |
– |
(ri4 - rcuti4)*(qyy_i*(6.0_dp*cy_i*uy_i(1)) - & |
890 |
– |
qyy_i*2.0_dp*(xhat - rcuti*d(1))) + & |
891 |
– |
(ri4 - rcuti4)*(qzz_i*(6.0_dp*cz_i*uz_i(1)) - & |
892 |
– |
qzz_i*2.0_dp*(xhat - rcuti*d(1))) ) |
893 |
– |
dudy = dudy - (5.0_dp*(vterm1*riji*yhat - vterm2*rcuti2*d(2))) + & |
894 |
– |
pref * ( (ri4 - rcuti4)*(qxx_i*(6.0_dp*cx_i*ux_i(2)) - & |
895 |
– |
qxx_i*2.0_dp*(yhat - rcuti*d(2))) + & |
896 |
– |
(ri4 - rcuti4)*(qyy_i*(6.0_dp*cy_i*uy_i(2)) - & |
897 |
– |
qyy_i*2.0_dp*(yhat - rcuti*d(2))) + & |
898 |
– |
(ri4 - rcuti4)*(qzz_i*(6.0_dp*cz_i*uz_i(2)) - & |
899 |
– |
qzz_i*2.0_dp*(yhat - rcuti*d(2))) ) |
900 |
– |
dudz = dudz - (5.0_dp*(vterm1*riji*zhat - vterm2*rcuti2*d(3))) + & |
901 |
– |
pref * ( (ri4 - rcuti4)*(qxx_i*(6.0_dp*cx_i*ux_i(3)) - & |
902 |
– |
qxx_i*2.0_dp*(zhat - rcuti*d(3))) + & |
903 |
– |
(ri4 - rcuti4)*(qyy_i*(6.0_dp*cy_i*uy_i(3)) - & |
904 |
– |
qyy_i*2.0_dp*(zhat - rcuti*d(3))) + & |
905 |
– |
(ri4 - rcuti4)*(qzz_i*(6.0_dp*cz_i*uz_i(3)) - & |
906 |
– |
qzz_i*2.0_dp*(zhat - rcuti*d(3))) ) |
907 |
– |
|
908 |
– |
dudux_i(1) = dudux_i(1) + pref * (ri3*(qxx_i*6.0_dp*cx_i*xhat) - & |
909 |
– |
rcuti4*(qxx_i*6.0_dp*cx_i*d(1))) |
910 |
– |
dudux_i(2) = dudux_i(2) + pref * (ri3*(qxx_i*6.0_dp*cx_i*yhat) - & |
911 |
– |
rcuti4*(qxx_i*6.0_dp*cx_i*d(2))) |
912 |
– |
dudux_i(3) = dudux_i(3) + pref * (ri3*(qxx_i*6.0_dp*cx_i*zhat) - & |
913 |
– |
rcuti4*(qxx_i*6.0_dp*cx_i*d(3))) |
914 |
– |
|
915 |
– |
duduy_i(1) = duduy_i(1) + pref * (ri3*(qyy_i*6.0_dp*cy_i*xhat) - & |
916 |
– |
rcuti4*(qyy_i*6.0_dp*cx_i*d(1))) |
917 |
– |
duduy_i(2) = duduy_i(2) + pref * (ri3*(qyy_i*6.0_dp*cy_i*yhat) - & |
918 |
– |
rcuti4*(qyy_i*6.0_dp*cx_i*d(2))) |
919 |
– |
duduy_i(3) = duduy_i(3) + pref * (ri3*(qyy_i*6.0_dp*cy_i*zhat) - & |
920 |
– |
rcuti4*(qyy_i*6.0_dp*cx_i*d(3))) |
921 |
– |
|
922 |
– |
duduz_i(1) = duduz_i(1) + pref * (ri3*(qzz_i*6.0_dp*cz_i*xhat) - & |
923 |
– |
rcuti4*(qzz_i*6.0_dp*cx_i*d(1))) |
924 |
– |
duduz_i(2) = duduz_i(2) + pref * (ri3*(qzz_i*6.0_dp*cz_i*yhat) - & |
925 |
– |
rcuti4*(qzz_i*6.0_dp*cx_i*d(2))) |
926 |
– |
duduz_i(3) = duduz_i(3) + pref * (ri3*(qzz_i*6.0_dp*cz_i*zhat) - & |
927 |
– |
rcuti4*(qzz_i*6.0_dp*cx_i*d(3))) |
928 |
– |
|
929 |
– |
else |
930 |
– |
vterm = pref * ri3 * (qxx_i * (3.0_dp*cx2 - 1.0_dp) + & |
931 |
– |
qyy_i * (3.0_dp*cy2 - 1.0_dp) + & |
932 |
– |
qzz_i * (3.0_dp*cz2 - 1.0_dp)) |
933 |
– |
vpair = vpair + swi * vterm |
934 |
– |
epot = epot + vterm |
935 |
– |
|
936 |
– |
dudx = dudx - 5.0_dp*vterm*riji*xhat + pref * ri4 * ( & |
937 |
– |
qxx_i*(6.0_dp*cx_i*ux_i(1) - 2.0_dp*xhat) + & |
938 |
– |
qyy_i*(6.0_dp*cy_i*uy_i(1) - 2.0_dp*xhat) + & |
939 |
– |
qzz_i*(6.0_dp*cz_i*uz_i(1) - 2.0_dp*xhat) ) |
940 |
– |
dudy = dudy - 5.0_dp*vterm*riji*yhat + pref * ri4 * ( & |
941 |
– |
qxx_i*(6.0_dp*cx_i*ux_i(2) - 2.0_dp*yhat) + & |
942 |
– |
qyy_i*(6.0_dp*cy_i*uy_i(2) - 2.0_dp*yhat) + & |
943 |
– |
qzz_i*(6.0_dp*cz_i*uz_i(2) - 2.0_dp*yhat) ) |
944 |
– |
dudz = dudz - 5.0_dp*vterm*riji*zhat + pref * ri4 * ( & |
945 |
– |
qxx_i*(6.0_dp*cx_i*ux_i(3) - 2.0_dp*zhat) + & |
946 |
– |
qyy_i*(6.0_dp*cy_i*uy_i(3) - 2.0_dp*zhat) + & |
947 |
– |
qzz_i*(6.0_dp*cz_i*uz_i(3) - 2.0_dp*zhat) ) |
948 |
– |
|
949 |
– |
dudux_i(1) = dudux_i(1) + pref * ri3*(qxx_i*6.0_dp*cx_i*xhat) |
950 |
– |
dudux_i(2) = dudux_i(2) + pref * ri3*(qxx_i*6.0_dp*cx_i*yhat) |
951 |
– |
dudux_i(3) = dudux_i(3) + pref * ri3*(qxx_i*6.0_dp*cx_i*zhat) |
952 |
– |
|
953 |
– |
duduy_i(1) = duduy_i(1) + pref * ri3*(qyy_i*6.0_dp*cy_i*xhat) |
954 |
– |
duduy_i(2) = duduy_i(2) + pref * ri3*(qyy_i*6.0_dp*cy_i*yhat) |
955 |
– |
duduy_i(3) = duduy_i(3) + pref * ri3*(qyy_i*6.0_dp*cy_i*zhat) |
956 |
– |
|
957 |
– |
duduz_i(1) = duduz_i(1) + pref * ri3*(qzz_i*6.0_dp*cz_i*xhat) |
958 |
– |
duduz_i(2) = duduz_i(2) + pref * ri3*(qzz_i*6.0_dp*cz_i*yhat) |
959 |
– |
duduz_i(3) = duduz_i(3) + pref * ri3*(qzz_i*6.0_dp*cz_i*zhat) |
960 |
– |
endif |
1116 |
|
endif |
1117 |
|
endif |
1118 |
|
|
1119 |
|
|
1120 |
|
if (do_pot) then |
1121 |
|
#ifdef IS_MPI |
1122 |
< |
pot_row(atom1) = pot_row(atom1) + 0.5d0*epot |
1123 |
< |
pot_col(atom2) = pot_col(atom2) + 0.5d0*epot |
1122 |
> |
pot_row(ELECTROSTATIC_POT,atom1) = pot_row(ELECTROSTATIC_POT,atom1) + 0.5d0*epot |
1123 |
> |
pot_col(ELECTROSTATIC_POT,atom2) = pot_col(ELECTROSTATIC_POT,atom2) + 0.5d0*epot |
1124 |
|
#else |
1125 |
|
pot = pot + epot |
1126 |
|
#endif |
1225 |
|
return |
1226 |
|
end subroutine doElectrostaticPair |
1227 |
|
|
1228 |
< |
!! calculates the switching functions and their derivatives for a given |
1074 |
< |
subroutine calc_switch(r, mu, scale, dscale) |
1228 |
> |
subroutine destroyElectrostaticTypes() |
1229 |
|
|
1230 |
< |
real (kind=dp), intent(in) :: r, mu |
1077 |
< |
real (kind=dp), intent(inout) :: scale, dscale |
1078 |
< |
real (kind=dp) :: rl, ru, mulow, minRatio, temp, scaleVal |
1230 |
> |
if(allocated(ElectrostaticMap)) deallocate(ElectrostaticMap) |
1231 |
|
|
1232 |
< |
! distances must be in angstroms |
1233 |
< |
rl = 2.75d0 |
1234 |
< |
ru = 3.75d0 |
1235 |
< |
mulow = 0.0d0 !3.3856d0 ! 1.84 * 1.84 |
1236 |
< |
minRatio = mulow / (mu*mu) |
1237 |
< |
scaleVal = 1.0d0 - minRatio |
1232 |
> |
end subroutine destroyElectrostaticTypes |
1233 |
> |
|
1234 |
> |
subroutine self_self(atom1, eFrame, mypot, t, do_pot) |
1235 |
> |
logical, intent(in) :: do_pot |
1236 |
> |
integer, intent(in) :: atom1 |
1237 |
> |
integer :: atid1 |
1238 |
> |
real(kind=dp), dimension(9,nLocal) :: eFrame |
1239 |
> |
real(kind=dp), dimension(3,nLocal) :: t |
1240 |
> |
real(kind=dp) :: mu1, c1 |
1241 |
> |
real(kind=dp) :: preVal, epot, mypot |
1242 |
> |
real(kind=dp) :: eix, eiy, eiz |
1243 |
> |
|
1244 |
> |
! this is a local only array, so we use the local atom type id's: |
1245 |
> |
atid1 = atid(atom1) |
1246 |
> |
|
1247 |
> |
if (.not.summationMethodChecked) then |
1248 |
> |
call checkSummationMethod() |
1249 |
> |
endif |
1250 |
|
|
1251 |
< |
if (r.lt.rl) then |
1252 |
< |
scale = minRatio |
1253 |
< |
dscale = 0.0d0 |
1254 |
< |
elseif (r.gt.ru) then |
1255 |
< |
scale = 1.0d0 |
1256 |
< |
dscale = 0.0d0 |
1257 |
< |
else |
1258 |
< |
scale = 1.0d0 - scaleVal*((ru + 2.0d0*r - 3.0d0*rl) * (ru-r)**2) & |
1259 |
< |
/ ((ru - rl)**3) |
1260 |
< |
dscale = -scaleVal * 6.0d0 * (r-ru)*(r-rl)/((ru - rl)**3) |
1251 |
> |
if (summationMethod .eq. REACTION_FIELD) then |
1252 |
> |
if (ElectrostaticMap(atid1)%is_Dipole) then |
1253 |
> |
mu1 = getDipoleMoment(atid1) |
1254 |
> |
|
1255 |
> |
preVal = pre22 * preRF2 * mu1*mu1 |
1256 |
> |
mypot = mypot - 0.5d0*preVal |
1257 |
> |
|
1258 |
> |
! The self-correction term adds into the reaction field vector |
1259 |
> |
|
1260 |
> |
eix = preVal * eFrame(3,atom1) |
1261 |
> |
eiy = preVal * eFrame(6,atom1) |
1262 |
> |
eiz = preVal * eFrame(9,atom1) |
1263 |
> |
|
1264 |
> |
! once again, this is self-self, so only the local arrays are needed |
1265 |
> |
! even for MPI jobs: |
1266 |
> |
|
1267 |
> |
t(1,atom1)=t(1,atom1) - eFrame(6,atom1)*eiz + & |
1268 |
> |
eFrame(9,atom1)*eiy |
1269 |
> |
t(2,atom1)=t(2,atom1) - eFrame(9,atom1)*eix + & |
1270 |
> |
eFrame(3,atom1)*eiz |
1271 |
> |
t(3,atom1)=t(3,atom1) - eFrame(3,atom1)*eiy + & |
1272 |
> |
eFrame(6,atom1)*eix |
1273 |
> |
|
1274 |
> |
endif |
1275 |
> |
|
1276 |
> |
elseif ( (summationMethod .eq. SHIFTED_FORCE) .or. & |
1277 |
> |
(summationMethod .eq. SHIFTED_POTENTIAL) ) then |
1278 |
> |
if (ElectrostaticMap(atid1)%is_Charge) then |
1279 |
> |
c1 = getCharge(atid1) |
1280 |
> |
|
1281 |
> |
if (screeningMethod .eq. DAMPED) then |
1282 |
> |
mypot = mypot - (f0c * rcuti * 0.5_dp + & |
1283 |
> |
dampingAlpha*invRootPi) * c1 * c1 |
1284 |
> |
|
1285 |
> |
else |
1286 |
> |
mypot = mypot - (rcuti * 0.5_dp * c1 * c1) |
1287 |
> |
|
1288 |
> |
endif |
1289 |
> |
endif |
1290 |
|
endif |
1291 |
< |
|
1291 |
> |
|
1292 |
|
return |
1293 |
< |
end subroutine calc_switch |
1293 |
> |
end subroutine self_self |
1294 |
|
|
1295 |
< |
subroutine destroyElectrostaticTypes() |
1295 |
> |
subroutine rf_self_excludes(atom1, atom2, sw, eFrame, d, rij, vpair, myPot, & |
1296 |
> |
f, t, do_pot) |
1297 |
> |
logical, intent(in) :: do_pot |
1298 |
> |
integer, intent(in) :: atom1 |
1299 |
> |
integer, intent(in) :: atom2 |
1300 |
> |
logical :: i_is_Charge, j_is_Charge |
1301 |
> |
logical :: i_is_Dipole, j_is_Dipole |
1302 |
> |
integer :: atid1 |
1303 |
> |
integer :: atid2 |
1304 |
> |
real(kind=dp), intent(in) :: rij |
1305 |
> |
real(kind=dp), intent(in) :: sw |
1306 |
> |
real(kind=dp), intent(in), dimension(3) :: d |
1307 |
> |
real(kind=dp), intent(inout) :: vpair |
1308 |
> |
real(kind=dp), dimension(9,nLocal) :: eFrame |
1309 |
> |
real(kind=dp), dimension(3,nLocal) :: f |
1310 |
> |
real(kind=dp), dimension(3,nLocal) :: t |
1311 |
> |
real (kind = dp), dimension(3) :: duduz_i |
1312 |
> |
real (kind = dp), dimension(3) :: duduz_j |
1313 |
> |
real (kind = dp), dimension(3) :: uz_i |
1314 |
> |
real (kind = dp), dimension(3) :: uz_j |
1315 |
> |
real(kind=dp) :: q_i, q_j, mu_i, mu_j |
1316 |
> |
real(kind=dp) :: xhat, yhat, zhat |
1317 |
> |
real(kind=dp) :: ct_i, ct_j |
1318 |
> |
real(kind=dp) :: ri2, ri3, riji, vterm |
1319 |
> |
real(kind=dp) :: pref, preVal, rfVal, myPot |
1320 |
> |
real(kind=dp) :: dudx, dudy, dudz, dudr |
1321 |
|
|
1322 |
< |
if(allocated(ElectrostaticMap)) deallocate(ElectrostaticMap) |
1322 |
> |
if (.not.summationMethodChecked) then |
1323 |
> |
call checkSummationMethod() |
1324 |
> |
endif |
1325 |
|
|
1326 |
< |
end subroutine destroyElectrostaticTypes |
1326 |
> |
dudx = 0.0d0 |
1327 |
> |
dudy = 0.0d0 |
1328 |
> |
dudz = 0.0d0 |
1329 |
|
|
1330 |
+ |
riji = 1.0d0/rij |
1331 |
+ |
|
1332 |
+ |
xhat = d(1) * riji |
1333 |
+ |
yhat = d(2) * riji |
1334 |
+ |
zhat = d(3) * riji |
1335 |
+ |
|
1336 |
+ |
! this is a local only array, so we use the local atom type id's: |
1337 |
+ |
atid1 = atid(atom1) |
1338 |
+ |
atid2 = atid(atom2) |
1339 |
+ |
i_is_Charge = ElectrostaticMap(atid1)%is_Charge |
1340 |
+ |
j_is_Charge = ElectrostaticMap(atid2)%is_Charge |
1341 |
+ |
i_is_Dipole = ElectrostaticMap(atid1)%is_Dipole |
1342 |
+ |
j_is_Dipole = ElectrostaticMap(atid2)%is_Dipole |
1343 |
+ |
|
1344 |
+ |
if (i_is_Charge.and.j_is_Charge) then |
1345 |
+ |
q_i = ElectrostaticMap(atid1)%charge |
1346 |
+ |
q_j = ElectrostaticMap(atid2)%charge |
1347 |
+ |
|
1348 |
+ |
preVal = pre11 * q_i * q_j |
1349 |
+ |
rfVal = preRF*rij*rij |
1350 |
+ |
vterm = preVal * rfVal |
1351 |
+ |
|
1352 |
+ |
myPot = myPot + sw*vterm |
1353 |
+ |
|
1354 |
+ |
dudr = sw*preVal * 2.0d0*rfVal*riji |
1355 |
+ |
|
1356 |
+ |
dudx = dudx + dudr * xhat |
1357 |
+ |
dudy = dudy + dudr * yhat |
1358 |
+ |
dudz = dudz + dudr * zhat |
1359 |
+ |
|
1360 |
+ |
elseif (i_is_Charge.and.j_is_Dipole) then |
1361 |
+ |
q_i = ElectrostaticMap(atid1)%charge |
1362 |
+ |
mu_j = ElectrostaticMap(atid2)%dipole_moment |
1363 |
+ |
uz_j(1) = eFrame(3,atom2) |
1364 |
+ |
uz_j(2) = eFrame(6,atom2) |
1365 |
+ |
uz_j(3) = eFrame(9,atom2) |
1366 |
+ |
ct_j = uz_j(1)*xhat + uz_j(2)*yhat + uz_j(3)*zhat |
1367 |
+ |
|
1368 |
+ |
ri2 = riji * riji |
1369 |
+ |
ri3 = ri2 * riji |
1370 |
+ |
|
1371 |
+ |
pref = pre12 * q_i * mu_j |
1372 |
+ |
vterm = - pref * ct_j * ( ri2 - preRF2*rij ) |
1373 |
+ |
myPot = myPot + sw*vterm |
1374 |
+ |
|
1375 |
+ |
dudx = dudx - sw*pref*( ri3*(uz_j(1)-3.0d0*ct_j*xhat) & |
1376 |
+ |
- preRF2*uz_j(1) ) |
1377 |
+ |
dudy = dudy - sw*pref*( ri3*(uz_j(2)-3.0d0*ct_j*yhat) & |
1378 |
+ |
- preRF2*uz_j(2) ) |
1379 |
+ |
dudz = dudz - sw*pref*( ri3*(uz_j(3)-3.0d0*ct_j*zhat) & |
1380 |
+ |
- preRF2*uz_j(3) ) |
1381 |
+ |
|
1382 |
+ |
duduz_j(1) = duduz_j(1) - sw * pref * xhat * ( ri2 - preRF2*rij ) |
1383 |
+ |
duduz_j(2) = duduz_j(2) - sw * pref * yhat * ( ri2 - preRF2*rij ) |
1384 |
+ |
duduz_j(3) = duduz_j(3) - sw * pref * zhat * ( ri2 - preRF2*rij ) |
1385 |
+ |
|
1386 |
+ |
elseif (i_is_Dipole.and.j_is_Charge) then |
1387 |
+ |
mu_i = ElectrostaticMap(atid1)%dipole_moment |
1388 |
+ |
q_j = ElectrostaticMap(atid2)%charge |
1389 |
+ |
uz_i(1) = eFrame(3,atom1) |
1390 |
+ |
uz_i(2) = eFrame(6,atom1) |
1391 |
+ |
uz_i(3) = eFrame(9,atom1) |
1392 |
+ |
ct_i = uz_i(1)*xhat + uz_i(2)*yhat + uz_i(3)*zhat |
1393 |
+ |
|
1394 |
+ |
ri2 = riji * riji |
1395 |
+ |
ri3 = ri2 * riji |
1396 |
+ |
|
1397 |
+ |
pref = pre12 * q_j * mu_i |
1398 |
+ |
vterm = pref * ct_i * ( ri2 - preRF2*rij ) |
1399 |
+ |
myPot = myPot + sw*vterm |
1400 |
+ |
|
1401 |
+ |
dudx = dudx + sw*pref*( ri3*(uz_i(1)-3.0d0*ct_i*xhat) & |
1402 |
+ |
- preRF2*uz_i(1) ) |
1403 |
+ |
dudy = dudy + sw*pref*( ri3*(uz_i(2)-3.0d0*ct_i*yhat) & |
1404 |
+ |
- preRF2*uz_i(2) ) |
1405 |
+ |
dudz = dudz + sw*pref*( ri3*(uz_i(3)-3.0d0*ct_i*zhat) & |
1406 |
+ |
- preRF2*uz_i(3) ) |
1407 |
+ |
|
1408 |
+ |
duduz_i(1) = duduz_i(1) + sw * pref * xhat * ( ri2 - preRF2*rij ) |
1409 |
+ |
duduz_i(2) = duduz_i(2) + sw * pref * yhat * ( ri2 - preRF2*rij ) |
1410 |
+ |
duduz_i(3) = duduz_i(3) + sw * pref * zhat * ( ri2 - preRF2*rij ) |
1411 |
+ |
|
1412 |
+ |
endif |
1413 |
+ |
|
1414 |
+ |
|
1415 |
+ |
! accumulate the forces and torques resulting from the self term |
1416 |
+ |
f(1,atom1) = f(1,atom1) + dudx |
1417 |
+ |
f(2,atom1) = f(2,atom1) + dudy |
1418 |
+ |
f(3,atom1) = f(3,atom1) + dudz |
1419 |
+ |
|
1420 |
+ |
f(1,atom2) = f(1,atom2) - dudx |
1421 |
+ |
f(2,atom2) = f(2,atom2) - dudy |
1422 |
+ |
f(3,atom2) = f(3,atom2) - dudz |
1423 |
+ |
|
1424 |
+ |
if (i_is_Dipole) then |
1425 |
+ |
t(1,atom1)=t(1,atom1) - uz_i(2)*duduz_i(3) + uz_i(3)*duduz_i(2) |
1426 |
+ |
t(2,atom1)=t(2,atom1) - uz_i(3)*duduz_i(1) + uz_i(1)*duduz_i(3) |
1427 |
+ |
t(3,atom1)=t(3,atom1) - uz_i(1)*duduz_i(2) + uz_i(2)*duduz_i(1) |
1428 |
+ |
elseif (j_is_Dipole) then |
1429 |
+ |
t(1,atom2)=t(1,atom2) - uz_j(2)*duduz_j(3) + uz_j(3)*duduz_j(2) |
1430 |
+ |
t(2,atom2)=t(2,atom2) - uz_j(3)*duduz_j(1) + uz_j(1)*duduz_j(3) |
1431 |
+ |
t(3,atom2)=t(3,atom2) - uz_j(1)*duduz_j(2) + uz_j(2)*duduz_j(1) |
1432 |
+ |
endif |
1433 |
+ |
|
1434 |
+ |
return |
1435 |
+ |
end subroutine rf_self_excludes |
1436 |
+ |
|
1437 |
|
end module electrostatic_module |