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 :: 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 :: setDampingAlpha |
119 |
+ |
public :: setReactionFieldDielectric |
120 |
|
public :: newElectrostaticType |
121 |
|
public :: setCharge |
122 |
|
public :: setDipoleMoment |
125 |
|
public :: doElectrostaticPair |
126 |
|
public :: getCharge |
127 |
|
public :: getDipoleMoment |
79 |
– |
public :: pre22 |
128 |
|
public :: destroyElectrostaticTypes |
129 |
+ |
public :: self_self |
130 |
+ |
public :: rf_self_excludes |
131 |
|
|
132 |
|
type :: Electrostatic |
133 |
|
integer :: c_ident |
145 |
|
type(Electrostatic), dimension(:), allocatable :: ElectrostaticMap |
146 |
|
|
147 |
|
contains |
148 |
+ |
|
149 |
+ |
subroutine setElectrostaticSummationMethod(the_ESM) |
150 |
+ |
integer, intent(in) :: the_ESM |
151 |
|
|
152 |
+ |
if ((the_ESM .le. 0) .or. (the_ESM .gt. REACTION_FIELD)) then |
153 |
+ |
call handleError("setElectrostaticSummationMethod", "Unsupported Summation Method") |
154 |
+ |
endif |
155 |
+ |
|
156 |
+ |
summationMethod = the_ESM |
157 |
+ |
|
158 |
+ |
end subroutine setElectrostaticSummationMethod |
159 |
+ |
|
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 setDampingAlpha(thisAlpha) |
175 |
+ |
real(kind=dp), intent(in) :: thisAlpha |
176 |
+ |
dampingAlpha = thisAlpha |
177 |
+ |
alpha2 = dampingAlpha*dampingAlpha |
178 |
+ |
haveDampingAlpha = .true. |
179 |
+ |
end subroutine setDampingAlpha |
180 |
+ |
|
181 |
+ |
subroutine setReactionFieldDielectric(thisDielectric) |
182 |
+ |
real(kind=dp), intent(in) :: thisDielectric |
183 |
+ |
dielectric = thisDielectric |
184 |
+ |
haveDielectric = .true. |
185 |
+ |
end subroutine setReactionFieldDielectric |
186 |
+ |
|
187 |
|
subroutine newElectrostaticType(c_ident, is_Charge, is_Dipole, & |
188 |
|
is_SplitDipole, is_Quadrupole, is_Tap, status) |
189 |
|
|
393 |
|
|
394 |
|
dm = ElectrostaticMap(atid)%dipole_moment |
395 |
|
end function getDipoleMoment |
396 |
+ |
|
397 |
+ |
subroutine checkSummationMethod() |
398 |
+ |
|
399 |
+ |
if (.not.haveDefaultCutoff) then |
400 |
+ |
call handleError("checkSummationMethod", "no Default Cutoff set!") |
401 |
+ |
endif |
402 |
+ |
|
403 |
+ |
rcuti = 1.0d0 / defaultCutoff |
404 |
+ |
rcuti2 = rcuti*rcuti |
405 |
+ |
rcuti3 = rcuti2*rcuti |
406 |
+ |
rcuti4 = rcuti2*rcuti2 |
407 |
+ |
|
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 (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 |
+ |
|
442 |
|
subroutine doElectrostaticPair(atom1, atom2, d, rij, r2, sw, & |
443 |
< |
vpair, fpair, pot, eFrame, f, t, do_pot, corrMethod) |
443 |
> |
vpair, fpair, pot, eFrame, f, t, do_pot) |
444 |
|
|
445 |
|
logical, intent(in) :: do_pot |
446 |
|
|
447 |
|
integer, intent(in) :: atom1, atom2 |
448 |
|
integer :: localError |
316 |
– |
integer, intent(in) :: corrMethod |
449 |
|
|
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 |
466 |
|
logical :: i_is_Charge, i_is_Dipole, i_is_SplitDipole, i_is_Quadrupole |
467 |
|
logical :: j_is_Charge, j_is_Dipole, j_is_SplitDipole, j_is_Quadrupole |
468 |
|
logical :: i_is_Tap, j_is_Tap |
336 |
– |
logical :: use_damped_wolf, use_undamped_wolf |
469 |
|
integer :: me1, me2, id1, id2 |
470 |
|
real (kind=dp) :: q_i, q_j, mu_i, mu_j, d_i, d_j |
471 |
|
real (kind=dp) :: qxx_i, qyy_i, qzz_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 |
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, switcher, dswitcher |
481 |
> |
real (kind=dp) :: scale, sc2, bigR |
482 |
> |
real (kind=dp) :: varEXP |
483 |
> |
real (kind=dp) :: pot_term |
484 |
> |
real (kind=dp) :: preVal, rfVal |
485 |
|
|
351 |
– |
use_damped_wolf = .false. |
352 |
– |
use_undamped_wolf = .false. |
353 |
– |
if (corrMethod .eq. 1) then |
354 |
– |
use_undamped_wolf = .true. |
355 |
– |
elseif (corrMethod .eq. 2) then |
356 |
– |
use_damped_wolf = .true. |
357 |
– |
endif |
358 |
– |
|
486 |
|
if (.not.allocated(ElectrostaticMap)) then |
487 |
|
call handleError("electrostatic", "no ElectrostaticMap was present before first call of do_electrostatic_pair!") |
488 |
|
return |
489 |
|
end if |
490 |
|
|
491 |
+ |
if (.not.summationMethodChecked) then |
492 |
+ |
call checkSummationMethod() |
493 |
+ |
endif |
494 |
+ |
|
495 |
|
#ifdef IS_MPI |
496 |
|
me1 = atid_Row(atom1) |
497 |
|
me2 = atid_Col(atom2) |
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 |
630 |
|
cz_j = uz_j(1)*xhat + uz_j(2)*yhat + uz_j(3)*zhat |
631 |
|
endif |
632 |
|
|
498 |
– |
!!$ switcher = 1.0d0 |
499 |
– |
!!$ dswitcher = 0.0d0 |
500 |
– |
!!$ ebalance = 0.0d0 |
501 |
– |
!!$ ! weaken the dipole interaction at close range for TAP water |
502 |
– |
!!$ if (j_is_Tap .and. i_is_Tap) then |
503 |
– |
!!$ call calc_switch(rij, mu_i, switcher, dswitcher) |
504 |
– |
!!$ endif |
505 |
– |
|
633 |
|
epot = 0.0_dp |
634 |
|
dudx = 0.0_dp |
635 |
|
dudy = 0.0_dp |
646 |
|
if (i_is_Charge) then |
647 |
|
|
648 |
|
if (j_is_Charge) then |
649 |
+ |
if (screeningMethod .eq. DAMPED) then |
650 |
+ |
f0 = derfc(dampingAlpha*rij) |
651 |
+ |
varEXP = exp(-alpha2*rij*rij) |
652 |
+ |
f1 = alphaPi*rij*varEXP + f0 |
653 |
+ |
endif |
654 |
|
|
655 |
< |
vterm = pre11 * q_i * q_j * riji |
655 |
> |
preVal = pre11 * q_i * q_j |
656 |
> |
|
657 |
> |
if (summationMethod .eq. SHIFTED_POTENTIAL) then |
658 |
> |
vterm = preVal * (riji*f0 - rcuti*f0c) |
659 |
> |
|
660 |
> |
dudr = -sw * preVal * riji * riji * f1 |
661 |
> |
|
662 |
> |
elseif (summationMethod .eq. SHIFTED_FORCE) then |
663 |
> |
vterm = preVal * ( riji*f0 - rcuti*f0c + & |
664 |
> |
f1c*rcuti2*(rij-defaultCutoff) ) |
665 |
> |
|
666 |
> |
dudr = -sw*preVal * (riji*riji*f1 - rcuti2*f1c) |
667 |
> |
|
668 |
> |
elseif (summationMethod .eq. REACTION_FIELD) then |
669 |
> |
rfVal = preRF*rij*rij |
670 |
> |
vterm = preVal * ( riji + rfVal ) |
671 |
> |
|
672 |
> |
dudr = sw * preVal * ( 2.0d0*rfVal - riji )*riji |
673 |
> |
|
674 |
> |
else |
675 |
> |
vterm = preVal * riji*f0 |
676 |
> |
|
677 |
> |
dudr = - sw * preVal * riji*riji*f1 |
678 |
> |
|
679 |
> |
endif |
680 |
> |
|
681 |
|
vpair = vpair + vterm |
682 |
|
epot = epot + sw*vterm |
683 |
|
|
527 |
– |
dudr = - sw * vterm * riji |
528 |
– |
|
684 |
|
dudx = dudx + dudr * xhat |
685 |
|
dudy = dudy + dudr * yhat |
686 |
|
dudz = dudz + dudr * zhat |
689 |
|
|
690 |
|
if (j_is_Dipole) then |
691 |
|
|
537 |
– |
if (j_is_SplitDipole) then |
538 |
– |
BigR = sqrt(r2 + 0.25_dp * d_j * d_j) |
539 |
– |
ri = 1.0_dp / BigR |
540 |
– |
scale = rij * ri |
541 |
– |
else |
542 |
– |
ri = riji |
543 |
– |
scale = 1.0_dp |
544 |
– |
endif |
545 |
– |
|
546 |
– |
ri2 = ri * ri |
547 |
– |
ri3 = ri2 * ri |
548 |
– |
sc2 = scale * scale |
549 |
– |
|
692 |
|
pref = pre12 * q_i * mu_j |
551 |
– |
vterm = - pref * ct_j * ri2 * scale |
552 |
– |
vpair = vpair + vterm |
553 |
– |
epot = epot + sw * vterm |
693 |
|
|
694 |
< |
!! this has a + sign in the () because the rij vector is |
695 |
< |
!! r_j - r_i and the charge-dipole potential takes the origin |
696 |
< |
!! as the point dipole, which is atom j in this case. |
694 |
> |
if (summationMethod .eq. REACTION_FIELD) then |
695 |
> |
ri2 = riji * riji |
696 |
> |
ri3 = ri2 * riji |
697 |
> |
|
698 |
> |
vterm = - pref * ct_j * ( ri2 - preRF2*rij ) |
699 |
> |
vpair = vpair + vterm |
700 |
> |
epot = epot + sw*vterm |
701 |
> |
|
702 |
> |
!! this has a + sign in the () because the rij vector is |
703 |
> |
!! r_j - r_i and the charge-dipole potential takes the origin |
704 |
> |
!! as the point dipole, which is atom j in this case. |
705 |
> |
|
706 |
> |
dudx = dudx - sw*pref*( ri3*(uz_j(1) - 3.0d0*ct_j*xhat) - & |
707 |
> |
preRF2*uz_j(1) ) |
708 |
> |
dudy = dudy - sw*pref*( ri3*(uz_j(2) - 3.0d0*ct_j*yhat) - & |
709 |
> |
preRF2*uz_j(2) ) |
710 |
> |
dudz = dudz - sw*pref*( ri3*(uz_j(3) - 3.0d0*ct_j*zhat) - & |
711 |
> |
preRF2*uz_j(3) ) |
712 |
> |
duduz_j(1) = duduz_j(1) - sw*pref * xhat * ( ri2 - preRF2*rij ) |
713 |
> |
duduz_j(2) = duduz_j(2) - sw*pref * yhat * ( ri2 - preRF2*rij ) |
714 |
> |
duduz_j(3) = duduz_j(3) - sw*pref * zhat * ( ri2 - preRF2*rij ) |
715 |
|
|
716 |
< |
dudx = dudx - pref * sw * ri3 * ( uz_j(1) - 3.0d0*ct_j*xhat*sc2) |
717 |
< |
dudy = dudy - pref * sw * ri3 * ( uz_j(2) - 3.0d0*ct_j*yhat*sc2) |
718 |
< |
dudz = dudz - pref * sw * ri3 * ( uz_j(3) - 3.0d0*ct_j*zhat*sc2) |
716 |
> |
else |
717 |
> |
if (j_is_SplitDipole) then |
718 |
> |
BigR = sqrt(r2 + 0.25_dp * d_j * d_j) |
719 |
> |
ri = 1.0_dp / BigR |
720 |
> |
scale = rij * ri |
721 |
> |
else |
722 |
> |
ri = riji |
723 |
> |
scale = 1.0_dp |
724 |
> |
endif |
725 |
> |
|
726 |
> |
ri2 = ri * ri |
727 |
> |
ri3 = ri2 * ri |
728 |
> |
sc2 = scale * scale |
729 |
|
|
730 |
< |
duduz_j(1) = duduz_j(1) - pref * sw * ri2 * xhat * scale |
731 |
< |
duduz_j(2) = duduz_j(2) - pref * sw * ri2 * yhat * scale |
732 |
< |
duduz_j(3) = duduz_j(3) - pref * sw * ri2 * zhat * scale |
730 |
> |
vterm = - pref * ct_j * ri2 * scale |
731 |
> |
vpair = vpair + vterm |
732 |
> |
epot = epot + sw*vterm |
733 |
> |
|
734 |
> |
!! this has a + sign in the () because the rij vector is |
735 |
> |
!! r_j - r_i and the charge-dipole potential takes the origin |
736 |
> |
!! as the point dipole, which is atom j in this case. |
737 |
> |
|
738 |
> |
dudx = dudx - sw*pref * ri3 * ( uz_j(1) - 3.0d0*ct_j*xhat*sc2) |
739 |
> |
dudy = dudy - sw*pref * ri3 * ( uz_j(2) - 3.0d0*ct_j*yhat*sc2) |
740 |
> |
dudz = dudz - sw*pref * ri3 * ( uz_j(3) - 3.0d0*ct_j*zhat*sc2) |
741 |
> |
|
742 |
> |
duduz_j(1) = duduz_j(1) - sw*pref * ri2 * xhat * scale |
743 |
> |
duduz_j(2) = duduz_j(2) - sw*pref * ri2 * yhat * scale |
744 |
> |
duduz_j(3) = duduz_j(3) - sw*pref * ri2 * zhat * scale |
745 |
|
|
746 |
+ |
endif |
747 |
|
endif |
748 |
|
|
749 |
|
if (j_is_Quadrupole) then |
754 |
|
cy2 = cy_j * cy_j |
755 |
|
cz2 = cz_j * cz_j |
756 |
|
|
577 |
– |
|
757 |
|
pref = pre14 * q_i / 3.0_dp |
758 |
|
vterm = pref * ri3 * (qxx_j * (3.0_dp*cx2 - 1.0_dp) + & |
759 |
|
qyy_j * (3.0_dp*cy2 - 1.0_dp) + & |
760 |
|
qzz_j * (3.0_dp*cz2 - 1.0_dp)) |
761 |
|
vpair = vpair + vterm |
762 |
< |
epot = epot + sw * vterm |
763 |
< |
|
764 |
< |
dudx = dudx - 5.0_dp*sw*vterm*riji*xhat + pref * sw * ri4 * ( & |
762 |
> |
epot = epot + sw*vterm |
763 |
> |
|
764 |
> |
dudx = dudx - 5.0_dp*sw*vterm*riji*xhat + sw*pref * ri4 * ( & |
765 |
|
qxx_j*(6.0_dp*cx_j*ux_j(1) - 2.0_dp*xhat) + & |
766 |
|
qyy_j*(6.0_dp*cy_j*uy_j(1) - 2.0_dp*xhat) + & |
767 |
|
qzz_j*(6.0_dp*cz_j*uz_j(1) - 2.0_dp*xhat) ) |
768 |
< |
dudy = dudy - 5.0_dp*sw*vterm*riji*yhat + pref * sw * ri4 * ( & |
768 |
> |
dudy = dudy - 5.0_dp*sw*vterm*riji*yhat + sw*pref * ri4 * ( & |
769 |
|
qxx_j*(6.0_dp*cx_j*ux_j(2) - 2.0_dp*yhat) + & |
770 |
|
qyy_j*(6.0_dp*cy_j*uy_j(2) - 2.0_dp*yhat) + & |
771 |
|
qzz_j*(6.0_dp*cz_j*uz_j(2) - 2.0_dp*yhat) ) |
772 |
< |
dudz = dudz - 5.0_dp*sw*vterm*riji*zhat + pref * sw * ri4 * ( & |
772 |
> |
dudz = dudz - 5.0_dp*sw*vterm*riji*zhat + sw*pref * ri4 * ( & |
773 |
|
qxx_j*(6.0_dp*cx_j*ux_j(3) - 2.0_dp*zhat) + & |
774 |
|
qyy_j*(6.0_dp*cy_j*uy_j(3) - 2.0_dp*zhat) + & |
775 |
|
qzz_j*(6.0_dp*cz_j*uz_j(3) - 2.0_dp*zhat) ) |
776 |
< |
|
777 |
< |
dudux_j(1) = dudux_j(1) + pref * sw * ri3 * (qxx_j*6.0_dp*cx_j*xhat) |
778 |
< |
dudux_j(2) = dudux_j(2) + pref * sw * ri3 * (qxx_j*6.0_dp*cx_j*yhat) |
779 |
< |
dudux_j(3) = dudux_j(3) + pref * sw * ri3 * (qxx_j*6.0_dp*cx_j*zhat) |
780 |
< |
|
781 |
< |
duduy_j(1) = duduy_j(1) + pref * sw * ri3 * (qyy_j*6.0_dp*cy_j*xhat) |
782 |
< |
duduy_j(2) = duduy_j(2) + pref * sw * ri3 * (qyy_j*6.0_dp*cy_j*yhat) |
783 |
< |
duduy_j(3) = duduy_j(3) + pref * sw * ri3 * (qyy_j*6.0_dp*cy_j*zhat) |
784 |
< |
|
785 |
< |
duduz_j(1) = duduz_j(1) + pref * sw * ri3 * (qzz_j*6.0_dp*cz_j*xhat) |
786 |
< |
duduz_j(2) = duduz_j(2) + pref * sw * ri3 * (qzz_j*6.0_dp*cz_j*yhat) |
787 |
< |
duduz_j(3) = duduz_j(3) + pref * sw * ri3 * (qzz_j*6.0_dp*cz_j*zhat) |
776 |
> |
|
777 |
> |
dudux_j(1) = dudux_j(1) + sw*pref * ri3*(qxx_j*6.0_dp*cx_j*xhat) |
778 |
> |
dudux_j(2) = dudux_j(2) + sw*pref * ri3*(qxx_j*6.0_dp*cx_j*yhat) |
779 |
> |
dudux_j(3) = dudux_j(3) + sw*pref * ri3*(qxx_j*6.0_dp*cx_j*zhat) |
780 |
> |
|
781 |
> |
duduy_j(1) = duduy_j(1) + sw*pref * ri3*(qyy_j*6.0_dp*cy_j*xhat) |
782 |
> |
duduy_j(2) = duduy_j(2) + sw*pref * ri3*(qyy_j*6.0_dp*cy_j*yhat) |
783 |
> |
duduy_j(3) = duduy_j(3) + sw*pref * ri3*(qyy_j*6.0_dp*cy_j*zhat) |
784 |
> |
|
785 |
> |
duduz_j(1) = duduz_j(1) + sw*pref * ri3*(qzz_j*6.0_dp*cz_j*xhat) |
786 |
> |
duduz_j(2) = duduz_j(2) + sw*pref * ri3*(qzz_j*6.0_dp*cz_j*yhat) |
787 |
> |
duduz_j(3) = duduz_j(3) + sw*pref * ri3*(qzz_j*6.0_dp*cz_j*zhat) |
788 |
> |
|
789 |
|
endif |
610 |
– |
|
790 |
|
endif |
791 |
< |
|
791 |
> |
|
792 |
|
if (i_is_Dipole) then |
793 |
|
|
794 |
|
if (j_is_Charge) then |
795 |
< |
|
617 |
< |
if (i_is_SplitDipole) then |
618 |
< |
BigR = sqrt(r2 + 0.25_dp * d_i * d_i) |
619 |
< |
ri = 1.0_dp / BigR |
620 |
< |
scale = rij * ri |
621 |
< |
else |
622 |
< |
ri = riji |
623 |
< |
scale = 1.0_dp |
624 |
< |
endif |
625 |
< |
|
626 |
< |
ri2 = ri * ri |
627 |
< |
ri3 = ri2 * ri |
628 |
< |
sc2 = scale * scale |
629 |
< |
|
795 |
> |
|
796 |
|
pref = pre12 * q_j * mu_i |
797 |
< |
vterm = pref * ct_i * ri2 * scale |
798 |
< |
vpair = vpair + vterm |
799 |
< |
epot = epot + sw * vterm |
797 |
> |
|
798 |
> |
if (summationMethod .eq. SHIFTED_POTENTIAL) then |
799 |
> |
ri2 = riji * riji |
800 |
> |
ri3 = ri2 * riji |
801 |
> |
|
802 |
> |
pot_term = ri2 - rcuti2 |
803 |
> |
vterm = pref * ct_i * pot_term |
804 |
> |
vpair = vpair + vterm |
805 |
> |
epot = epot + sw*vterm |
806 |
> |
|
807 |
> |
dudx = dudx + sw*pref * ( ri3*(uz_i(1)-3.0d0*ct_i*xhat) ) |
808 |
> |
dudy = dudy + sw*pref * ( ri3*(uz_i(2)-3.0d0*ct_i*yhat) ) |
809 |
> |
dudz = dudz + sw*pref * ( ri3*(uz_i(3)-3.0d0*ct_i*zhat) ) |
810 |
> |
|
811 |
> |
duduz_i(1) = duduz_i(1) + sw*pref * xhat * pot_term |
812 |
> |
duduz_i(2) = duduz_i(2) + sw*pref * yhat * pot_term |
813 |
> |
duduz_i(3) = duduz_i(3) + sw*pref * zhat * pot_term |
814 |
|
|
815 |
< |
dudx = dudx + pref * sw * ri3 * ( uz_i(1) - 3.0d0 * ct_i * xhat*sc2) |
816 |
< |
dudy = dudy + pref * sw * ri3 * ( uz_i(2) - 3.0d0 * ct_i * yhat*sc2) |
817 |
< |
dudz = dudz + pref * sw * ri3 * ( uz_i(3) - 3.0d0 * ct_i * zhat*sc2) |
815 |
> |
elseif (summationMethod .eq. SHIFTED_FORCE) then |
816 |
> |
ri2 = riji * riji |
817 |
> |
ri3 = ri2 * riji |
818 |
|
|
819 |
< |
duduz_i(1) = duduz_i(1) + pref * sw * ri2 * xhat * scale |
820 |
< |
duduz_i(2) = duduz_i(2) + pref * sw * ri2 * yhat * scale |
821 |
< |
duduz_i(3) = duduz_i(3) + pref * sw * ri2 * zhat * scale |
822 |
< |
endif |
819 |
> |
pot_term = ri2 - rcuti2 + 2.0d0*rcuti3*( rij - defaultCutoff ) |
820 |
> |
vterm = pref * ct_i * pot_term |
821 |
> |
vpair = vpair + vterm |
822 |
> |
epot = epot + sw*vterm |
823 |
> |
|
824 |
> |
dudx = dudx + sw*pref * ( (ri3-rcuti3)*(uz_i(1)-3.0d0*ct_i*xhat) ) |
825 |
> |
dudy = dudy + sw*pref * ( (ri3-rcuti3)*(uz_i(2)-3.0d0*ct_i*yhat) ) |
826 |
> |
dudz = dudz + sw*pref * ( (ri3-rcuti3)*(uz_i(3)-3.0d0*ct_i*zhat) ) |
827 |
> |
|
828 |
> |
duduz_i(1) = duduz_i(1) + sw*pref * xhat * pot_term |
829 |
> |
duduz_i(2) = duduz_i(2) + sw*pref * yhat * pot_term |
830 |
> |
duduz_i(3) = duduz_i(3) + sw*pref * zhat * pot_term |
831 |
|
|
832 |
< |
if (j_is_Dipole) then |
832 |
> |
elseif (summationMethod .eq. REACTION_FIELD) then |
833 |
> |
ri2 = riji * riji |
834 |
> |
ri3 = ri2 * riji |
835 |
|
|
836 |
< |
if (i_is_SplitDipole) then |
837 |
< |
if (j_is_SplitDipole) then |
838 |
< |
BigR = sqrt(r2 + 0.25_dp * d_i * d_i + 0.25_dp * d_j * d_j) |
839 |
< |
else |
840 |
< |
BigR = sqrt(r2 + 0.25_dp * d_i * d_i) |
841 |
< |
endif |
842 |
< |
ri = 1.0_dp / BigR |
843 |
< |
scale = rij * ri |
836 |
> |
vterm = pref * ct_i * ( ri2 - preRF2*rij ) |
837 |
> |
vpair = vpair + vterm |
838 |
> |
epot = epot + sw*vterm |
839 |
> |
|
840 |
> |
dudx = dudx + sw*pref * ( ri3*(uz_i(1) - 3.0d0*ct_i*xhat) - & |
841 |
> |
preRF2*uz_i(1) ) |
842 |
> |
dudy = dudy + sw*pref * ( ri3*(uz_i(2) - 3.0d0*ct_i*yhat) - & |
843 |
> |
preRF2*uz_i(2) ) |
844 |
> |
dudz = dudz + sw*pref * ( ri3*(uz_i(3) - 3.0d0*ct_i*zhat) - & |
845 |
> |
preRF2*uz_i(3) ) |
846 |
> |
|
847 |
> |
duduz_i(1) = duduz_i(1) + sw*pref * xhat * ( ri2 - preRF2*rij ) |
848 |
> |
duduz_i(2) = duduz_i(2) + sw*pref * yhat * ( ri2 - preRF2*rij ) |
849 |
> |
duduz_i(3) = duduz_i(3) + sw*pref * zhat * ( ri2 - preRF2*rij ) |
850 |
> |
|
851 |
|
else |
852 |
< |
if (j_is_SplitDipole) then |
853 |
< |
BigR = sqrt(r2 + 0.25_dp * d_j * d_j) |
852 |
> |
if (i_is_SplitDipole) then |
853 |
> |
BigR = sqrt(r2 + 0.25_dp * d_i * d_i) |
854 |
|
ri = 1.0_dp / BigR |
855 |
< |
scale = rij * ri |
856 |
< |
else |
855 |
> |
scale = rij * ri |
856 |
> |
else |
857 |
|
ri = riji |
858 |
|
scale = 1.0_dp |
859 |
|
endif |
860 |
< |
endif |
860 |
> |
|
861 |
> |
ri2 = ri * ri |
862 |
> |
ri3 = ri2 * ri |
863 |
> |
sc2 = scale * scale |
864 |
|
|
865 |
+ |
vterm = pref * ct_i * ri2 * scale |
866 |
+ |
vpair = vpair + vterm |
867 |
+ |
epot = epot + sw*vterm |
868 |
+ |
|
869 |
+ |
dudx = dudx + sw*pref * ri3 * ( uz_i(1) - 3.0d0 * ct_i * xhat*sc2) |
870 |
+ |
dudy = dudy + sw*pref * ri3 * ( uz_i(2) - 3.0d0 * ct_i * yhat*sc2) |
871 |
+ |
dudz = dudz + sw*pref * ri3 * ( uz_i(3) - 3.0d0 * ct_i * zhat*sc2) |
872 |
+ |
|
873 |
+ |
duduz_i(1) = duduz_i(1) + sw*pref * ri2 * xhat * scale |
874 |
+ |
duduz_i(2) = duduz_i(2) + sw*pref * ri2 * yhat * scale |
875 |
+ |
duduz_i(3) = duduz_i(3) + sw*pref * ri2 * zhat * scale |
876 |
+ |
endif |
877 |
+ |
endif |
878 |
+ |
|
879 |
+ |
if (j_is_Dipole) then |
880 |
|
ct_ij = uz_i(1)*uz_j(1) + uz_i(2)*uz_j(2) + uz_i(3)*uz_j(3) |
881 |
< |
|
882 |
< |
ri2 = ri * ri |
883 |
< |
ri3 = ri2 * ri |
881 |
> |
|
882 |
> |
ri2 = riji * riji |
883 |
> |
ri3 = ri2 * riji |
884 |
|
ri4 = ri2 * ri2 |
885 |
< |
sc2 = scale * scale |
671 |
< |
|
885 |
> |
|
886 |
|
pref = pre22 * mu_i * mu_j |
673 |
– |
vterm = pref * ri3 * (ct_ij - 3.0d0 * ct_i * ct_j * sc2) |
674 |
– |
vpair = vpair + vterm |
675 |
– |
epot = epot + sw * vterm |
887 |
|
|
888 |
< |
a1 = 5.0d0 * ct_i * ct_j * sc2 - ct_ij |
888 |
> |
if (summationMethod .eq. REACTION_FIELD) then |
889 |
> |
vterm = pref*( ri3*(ct_ij - 3.0d0 * ct_i * ct_j) - & |
890 |
> |
preRF2*ct_ij ) |
891 |
> |
vpair = vpair + vterm |
892 |
> |
epot = epot + sw*vterm |
893 |
> |
|
894 |
> |
a1 = 5.0d0 * ct_i * ct_j - ct_ij |
895 |
> |
|
896 |
> |
dudx = dudx + sw*pref*3.0d0*ri4 & |
897 |
> |
* (a1*xhat-ct_i*uz_j(1)-ct_j*uz_i(1)) |
898 |
> |
dudy = dudy + sw*pref*3.0d0*ri4 & |
899 |
> |
* (a1*yhat-ct_i*uz_j(2)-ct_j*uz_i(2)) |
900 |
> |
dudz = dudz + sw*pref*3.0d0*ri4 & |
901 |
> |
* (a1*zhat-ct_i*uz_j(3)-ct_j*uz_i(3)) |
902 |
> |
|
903 |
> |
duduz_i(1) = duduz_i(1) + sw*pref*(ri3*(uz_j(1)-3.0d0*ct_j*xhat) & |
904 |
> |
- preRF2*uz_j(1)) |
905 |
> |
duduz_i(2) = duduz_i(2) + sw*pref*(ri3*(uz_j(2)-3.0d0*ct_j*yhat) & |
906 |
> |
- preRF2*uz_j(2)) |
907 |
> |
duduz_i(3) = duduz_i(3) + sw*pref*(ri3*(uz_j(3)-3.0d0*ct_j*zhat) & |
908 |
> |
- preRF2*uz_j(3)) |
909 |
> |
duduz_j(1) = duduz_j(1) + sw*pref*(ri3*(uz_i(1)-3.0d0*ct_i*xhat) & |
910 |
> |
- preRF2*uz_i(1)) |
911 |
> |
duduz_j(2) = duduz_j(2) + sw*pref*(ri3*(uz_i(2)-3.0d0*ct_i*yhat) & |
912 |
> |
- preRF2*uz_i(2)) |
913 |
> |
duduz_j(3) = duduz_j(3) + sw*pref*(ri3*(uz_i(3)-3.0d0*ct_i*zhat) & |
914 |
> |
- preRF2*uz_i(3)) |
915 |
|
|
916 |
< |
dudx = dudx + pref*sw*3.0d0*ri4*scale & |
917 |
< |
*(a1*xhat-ct_i*uz_j(1)-ct_j*uz_i(1)) |
918 |
< |
dudy = dudy + pref*sw*3.0d0*ri4*scale & |
919 |
< |
*(a1*yhat-ct_i*uz_j(2)-ct_j*uz_i(2)) |
920 |
< |
dudz = dudz + pref*sw*3.0d0*ri4*scale & |
921 |
< |
*(a1*zhat-ct_i*uz_j(3)-ct_j*uz_i(3)) |
916 |
> |
else |
917 |
> |
if (i_is_SplitDipole) then |
918 |
> |
if (j_is_SplitDipole) then |
919 |
> |
BigR = sqrt(r2 + 0.25_dp * d_i * d_i + 0.25_dp * d_j * d_j) |
920 |
> |
else |
921 |
> |
BigR = sqrt(r2 + 0.25_dp * d_i * d_i) |
922 |
> |
endif |
923 |
> |
ri = 1.0_dp / BigR |
924 |
> |
scale = rij * ri |
925 |
> |
else |
926 |
> |
if (j_is_SplitDipole) then |
927 |
> |
BigR = sqrt(r2 + 0.25_dp * d_j * d_j) |
928 |
> |
ri = 1.0_dp / BigR |
929 |
> |
scale = rij * ri |
930 |
> |
else |
931 |
> |
ri = riji |
932 |
> |
scale = 1.0_dp |
933 |
> |
endif |
934 |
> |
endif |
935 |
> |
|
936 |
> |
sc2 = scale * scale |
937 |
|
|
938 |
< |
duduz_i(1) = duduz_i(1) + pref*sw*ri3 & |
939 |
< |
*(uz_j(1) - 3.0d0*ct_j*xhat*sc2) |
940 |
< |
duduz_i(2) = duduz_i(2) + pref*sw*ri3 & |
941 |
< |
*(uz_j(2) - 3.0d0*ct_j*yhat*sc2) |
942 |
< |
duduz_i(3) = duduz_i(3) + pref*sw*ri3 & |
943 |
< |
*(uz_j(3) - 3.0d0*ct_j*zhat*sc2) |
944 |
< |
|
945 |
< |
duduz_j(1) = duduz_j(1) + pref*sw*ri3 & |
946 |
< |
*(uz_i(1) - 3.0d0*ct_i*xhat*sc2) |
947 |
< |
duduz_j(2) = duduz_j(2) + pref*sw*ri3 & |
948 |
< |
*(uz_i(2) - 3.0d0*ct_i*yhat*sc2) |
949 |
< |
duduz_j(3) = duduz_j(3) + pref*sw*ri3 & |
950 |
< |
*(uz_i(3) - 3.0d0*ct_i*zhat*sc2) |
938 |
> |
vterm = pref * ri3 * (ct_ij - 3.0d0 * ct_i * ct_j * sc2) |
939 |
> |
vpair = vpair + vterm |
940 |
> |
epot = epot + sw*vterm |
941 |
> |
|
942 |
> |
a1 = 5.0d0 * ct_i * ct_j * sc2 - ct_ij |
943 |
> |
|
944 |
> |
dudx = dudx + sw*pref*3.0d0*ri4*scale & |
945 |
> |
*(a1*xhat-ct_i*uz_j(1)-ct_j*uz_i(1)) |
946 |
> |
dudy = dudy + sw*pref*3.0d0*ri4*scale & |
947 |
> |
*(a1*yhat-ct_i*uz_j(2)-ct_j*uz_i(2)) |
948 |
> |
dudz = dudz + sw*pref*3.0d0*ri4*scale & |
949 |
> |
*(a1*zhat-ct_i*uz_j(3)-ct_j*uz_i(3)) |
950 |
> |
|
951 |
> |
duduz_i(1) = duduz_i(1) + sw*pref*ri3 & |
952 |
> |
*(uz_j(1) - 3.0d0*ct_j*xhat*sc2) |
953 |
> |
duduz_i(2) = duduz_i(2) + sw*pref*ri3 & |
954 |
> |
*(uz_j(2) - 3.0d0*ct_j*yhat*sc2) |
955 |
> |
duduz_i(3) = duduz_i(3) + sw*pref*ri3 & |
956 |
> |
*(uz_j(3) - 3.0d0*ct_j*zhat*sc2) |
957 |
> |
|
958 |
> |
duduz_j(1) = duduz_j(1) + sw*pref*ri3 & |
959 |
> |
*(uz_i(1) - 3.0d0*ct_i*xhat*sc2) |
960 |
> |
duduz_j(2) = duduz_j(2) + sw*pref*ri3 & |
961 |
> |
*(uz_i(2) - 3.0d0*ct_i*yhat*sc2) |
962 |
> |
duduz_j(3) = duduz_j(3) + sw*pref*ri3 & |
963 |
> |
*(uz_i(3) - 3.0d0*ct_i*zhat*sc2) |
964 |
> |
endif |
965 |
|
endif |
700 |
– |
|
966 |
|
endif |
967 |
|
|
968 |
|
if (i_is_Quadrupole) then |
969 |
|
if (j_is_Charge) then |
705 |
– |
|
970 |
|
ri2 = riji * riji |
971 |
|
ri3 = ri2 * riji |
972 |
|
ri4 = ri2 * ri2 |
979 |
|
qyy_i * (3.0_dp*cy2 - 1.0_dp) + & |
980 |
|
qzz_i * (3.0_dp*cz2 - 1.0_dp)) |
981 |
|
vpair = vpair + vterm |
982 |
< |
epot = epot + sw * vterm |
983 |
< |
|
984 |
< |
dudx = dudx - 5.0_dp*sw*vterm*riji*xhat + pref * sw * ri4 * ( & |
982 |
> |
epot = epot + sw*vterm |
983 |
> |
|
984 |
> |
dudx = dudx - 5.0_dp*sw*vterm*riji*xhat + sw*pref*ri4 * ( & |
985 |
|
qxx_i*(6.0_dp*cx_i*ux_i(1) - 2.0_dp*xhat) + & |
986 |
|
qyy_i*(6.0_dp*cy_i*uy_i(1) - 2.0_dp*xhat) + & |
987 |
|
qzz_i*(6.0_dp*cz_i*uz_i(1) - 2.0_dp*xhat) ) |
988 |
< |
dudy = dudy - 5.0_dp*sw*vterm*riji*yhat + pref * sw * ri4 * ( & |
988 |
> |
dudy = dudy - 5.0_dp*sw*vterm*riji*yhat + sw*pref*ri4 * ( & |
989 |
|
qxx_i*(6.0_dp*cx_i*ux_i(2) - 2.0_dp*yhat) + & |
990 |
|
qyy_i*(6.0_dp*cy_i*uy_i(2) - 2.0_dp*yhat) + & |
991 |
|
qzz_i*(6.0_dp*cz_i*uz_i(2) - 2.0_dp*yhat) ) |
992 |
< |
dudz = dudz - 5.0_dp*sw*vterm*riji*zhat + pref * sw * ri4 * ( & |
992 |
> |
dudz = dudz - 5.0_dp*sw*vterm*riji*zhat + sw*pref*ri4 * ( & |
993 |
|
qxx_i*(6.0_dp*cx_i*ux_i(3) - 2.0_dp*zhat) + & |
994 |
|
qyy_i*(6.0_dp*cy_i*uy_i(3) - 2.0_dp*zhat) + & |
995 |
|
qzz_i*(6.0_dp*cz_i*uz_i(3) - 2.0_dp*zhat) ) |
996 |
+ |
|
997 |
+ |
dudux_i(1) = dudux_i(1) + sw*pref*ri3*(qxx_i*6.0_dp*cx_i*xhat) |
998 |
+ |
dudux_i(2) = dudux_i(2) + sw*pref*ri3*(qxx_i*6.0_dp*cx_i*yhat) |
999 |
+ |
dudux_i(3) = dudux_i(3) + sw*pref*ri3*(qxx_i*6.0_dp*cx_i*zhat) |
1000 |
+ |
|
1001 |
+ |
duduy_i(1) = duduy_i(1) + sw*pref*ri3*(qyy_i*6.0_dp*cy_i*xhat) |
1002 |
+ |
duduy_i(2) = duduy_i(2) + sw*pref*ri3*(qyy_i*6.0_dp*cy_i*yhat) |
1003 |
+ |
duduy_i(3) = duduy_i(3) + sw*pref*ri3*(qyy_i*6.0_dp*cy_i*zhat) |
1004 |
+ |
|
1005 |
+ |
duduz_i(1) = duduz_i(1) + sw*pref*ri3*(qzz_i*6.0_dp*cz_i*xhat) |
1006 |
+ |
duduz_i(2) = duduz_i(2) + sw*pref*ri3*(qzz_i*6.0_dp*cz_i*yhat) |
1007 |
+ |
duduz_i(3) = duduz_i(3) + sw*pref*ri3*(qzz_i*6.0_dp*cz_i*zhat) |
1008 |
|
|
733 |
– |
dudux_i(1) = dudux_i(1) + pref * sw * ri3 * (qxx_i*6.0_dp*cx_i*xhat) |
734 |
– |
dudux_i(2) = dudux_i(2) + pref * sw * ri3 * (qxx_i*6.0_dp*cx_i*yhat) |
735 |
– |
dudux_i(3) = dudux_i(3) + pref * sw * ri3 * (qxx_i*6.0_dp*cx_i*zhat) |
736 |
– |
|
737 |
– |
duduy_i(1) = duduy_i(1) + pref * sw * ri3 * (qyy_i*6.0_dp*cy_i*xhat) |
738 |
– |
duduy_i(2) = duduy_i(2) + pref * sw * ri3 * (qyy_i*6.0_dp*cy_i*yhat) |
739 |
– |
duduy_i(3) = duduy_i(3) + pref * sw * ri3 * (qyy_i*6.0_dp*cy_i*zhat) |
740 |
– |
|
741 |
– |
duduz_i(1) = duduz_i(1) + pref * sw * ri3 * (qzz_i*6.0_dp*cz_i*xhat) |
742 |
– |
duduz_i(2) = duduz_i(2) + pref * sw * ri3 * (qzz_i*6.0_dp*cz_i*yhat) |
743 |
– |
duduz_i(3) = duduz_i(3) + pref * sw * ri3 * (qzz_i*6.0_dp*cz_i*zhat) |
1009 |
|
endif |
1010 |
|
endif |
1011 |
|
|
1012 |
|
|
1013 |
|
if (do_pot) then |
1014 |
|
#ifdef IS_MPI |
1015 |
< |
pot_row(atom1) = pot_row(atom1) + 0.5d0*epot |
1016 |
< |
pot_col(atom2) = pot_col(atom2) + 0.5d0*epot |
1015 |
> |
pot_row(ELECTROSTATIC_POT,atom1) = pot_row(ELECTROSTATIC_POT,atom1) + 0.5d0*epot |
1016 |
> |
pot_col(ELECTROSTATIC_POT,atom2) = pot_col(ELECTROSTATIC_POT,atom2) + 0.5d0*epot |
1017 |
|
#else |
1018 |
|
pot = pot + epot |
1019 |
|
#endif |
1118 |
|
return |
1119 |
|
end subroutine doElectrostaticPair |
1120 |
|
|
856 |
– |
!! calculates the switching functions and their derivatives for a given |
857 |
– |
subroutine calc_switch(r, mu, scale, dscale) |
858 |
– |
|
859 |
– |
real (kind=dp), intent(in) :: r, mu |
860 |
– |
real (kind=dp), intent(inout) :: scale, dscale |
861 |
– |
real (kind=dp) :: rl, ru, mulow, minRatio, temp, scaleVal |
862 |
– |
|
863 |
– |
! distances must be in angstroms |
864 |
– |
rl = 2.75d0 |
865 |
– |
ru = 3.75d0 |
866 |
– |
mulow = 0.0d0 !3.3856d0 ! 1.84 * 1.84 |
867 |
– |
minRatio = mulow / (mu*mu) |
868 |
– |
scaleVal = 1.0d0 - minRatio |
869 |
– |
|
870 |
– |
if (r.lt.rl) then |
871 |
– |
scale = minRatio |
872 |
– |
dscale = 0.0d0 |
873 |
– |
elseif (r.gt.ru) then |
874 |
– |
scale = 1.0d0 |
875 |
– |
dscale = 0.0d0 |
876 |
– |
else |
877 |
– |
scale = 1.0d0 - scaleVal*((ru + 2.0d0*r - 3.0d0*rl) * (ru-r)**2) & |
878 |
– |
/ ((ru - rl)**3) |
879 |
– |
dscale = -scaleVal * 6.0d0 * (r-ru)*(r-rl)/((ru - rl)**3) |
880 |
– |
endif |
881 |
– |
|
882 |
– |
return |
883 |
– |
end subroutine calc_switch |
884 |
– |
|
1121 |
|
subroutine destroyElectrostaticTypes() |
1122 |
|
|
1123 |
|
if(allocated(ElectrostaticMap)) deallocate(ElectrostaticMap) |
1124 |
|
|
1125 |
|
end subroutine destroyElectrostaticTypes |
1126 |
+ |
|
1127 |
+ |
subroutine self_self(atom1, eFrame, mypot, t, do_pot) |
1128 |
+ |
logical, intent(in) :: do_pot |
1129 |
+ |
integer, intent(in) :: atom1 |
1130 |
+ |
integer :: atid1 |
1131 |
+ |
real(kind=dp), dimension(9,nLocal) :: eFrame |
1132 |
+ |
real(kind=dp), dimension(3,nLocal) :: t |
1133 |
+ |
real(kind=dp) :: mu1, c1 |
1134 |
+ |
real(kind=dp) :: preVal, epot, mypot |
1135 |
+ |
real(kind=dp) :: eix, eiy, eiz |
1136 |
|
|
1137 |
+ |
! this is a local only array, so we use the local atom type id's: |
1138 |
+ |
atid1 = atid(atom1) |
1139 |
+ |
|
1140 |
+ |
if (.not.summationMethodChecked) then |
1141 |
+ |
call checkSummationMethod() |
1142 |
+ |
endif |
1143 |
+ |
|
1144 |
+ |
if (summationMethod .eq. REACTION_FIELD) then |
1145 |
+ |
if (ElectrostaticMap(atid1)%is_Dipole) then |
1146 |
+ |
mu1 = getDipoleMoment(atid1) |
1147 |
+ |
|
1148 |
+ |
preVal = pre22 * preRF2 * mu1*mu1 |
1149 |
+ |
mypot = mypot - 0.5d0*preVal |
1150 |
+ |
|
1151 |
+ |
! The self-correction term adds into the reaction field vector |
1152 |
+ |
|
1153 |
+ |
eix = preVal * eFrame(3,atom1) |
1154 |
+ |
eiy = preVal * eFrame(6,atom1) |
1155 |
+ |
eiz = preVal * eFrame(9,atom1) |
1156 |
+ |
|
1157 |
+ |
! once again, this is self-self, so only the local arrays are needed |
1158 |
+ |
! even for MPI jobs: |
1159 |
+ |
|
1160 |
+ |
t(1,atom1)=t(1,atom1) - eFrame(6,atom1)*eiz + & |
1161 |
+ |
eFrame(9,atom1)*eiy |
1162 |
+ |
t(2,atom1)=t(2,atom1) - eFrame(9,atom1)*eix + & |
1163 |
+ |
eFrame(3,atom1)*eiz |
1164 |
+ |
t(3,atom1)=t(3,atom1) - eFrame(3,atom1)*eiy + & |
1165 |
+ |
eFrame(6,atom1)*eix |
1166 |
+ |
|
1167 |
+ |
endif |
1168 |
+ |
|
1169 |
+ |
elseif (summationMethod .eq. SHIFTED_FORCE) then |
1170 |
+ |
if (ElectrostaticMap(atid1)%is_Charge) then |
1171 |
+ |
c1 = getCharge(atid1) |
1172 |
+ |
|
1173 |
+ |
if (screeningMethod .eq. DAMPED) then |
1174 |
+ |
mypot = mypot - (f0c * rcuti * 0.5_dp + & |
1175 |
+ |
dampingAlpha*invRootPi) * c1 * c1 |
1176 |
+ |
|
1177 |
+ |
else |
1178 |
+ |
mypot = mypot - (rcuti * 0.5_dp * c1 * c1) |
1179 |
+ |
|
1180 |
+ |
endif |
1181 |
+ |
endif |
1182 |
+ |
endif |
1183 |
+ |
|
1184 |
+ |
return |
1185 |
+ |
end subroutine self_self |
1186 |
+ |
|
1187 |
+ |
subroutine rf_self_excludes(atom1, atom2, sw, eFrame, d, rij, vpair, myPot, & |
1188 |
+ |
f, t, do_pot) |
1189 |
+ |
logical, intent(in) :: do_pot |
1190 |
+ |
integer, intent(in) :: atom1 |
1191 |
+ |
integer, intent(in) :: atom2 |
1192 |
+ |
logical :: i_is_Charge, j_is_Charge |
1193 |
+ |
logical :: i_is_Dipole, j_is_Dipole |
1194 |
+ |
integer :: atid1 |
1195 |
+ |
integer :: atid2 |
1196 |
+ |
real(kind=dp), intent(in) :: rij |
1197 |
+ |
real(kind=dp), intent(in) :: sw |
1198 |
+ |
real(kind=dp), intent(in), dimension(3) :: d |
1199 |
+ |
real(kind=dp), intent(inout) :: vpair |
1200 |
+ |
real(kind=dp), dimension(9,nLocal) :: eFrame |
1201 |
+ |
real(kind=dp), dimension(3,nLocal) :: f |
1202 |
+ |
real(kind=dp), dimension(3,nLocal) :: t |
1203 |
+ |
real (kind = dp), dimension(3) :: duduz_i |
1204 |
+ |
real (kind = dp), dimension(3) :: duduz_j |
1205 |
+ |
real (kind = dp), dimension(3) :: uz_i |
1206 |
+ |
real (kind = dp), dimension(3) :: uz_j |
1207 |
+ |
real(kind=dp) :: q_i, q_j, mu_i, mu_j |
1208 |
+ |
real(kind=dp) :: xhat, yhat, zhat |
1209 |
+ |
real(kind=dp) :: ct_i, ct_j |
1210 |
+ |
real(kind=dp) :: ri2, ri3, riji, vterm |
1211 |
+ |
real(kind=dp) :: pref, preVal, rfVal, myPot |
1212 |
+ |
real(kind=dp) :: dudx, dudy, dudz, dudr |
1213 |
+ |
|
1214 |
+ |
if (.not.summationMethodChecked) then |
1215 |
+ |
call checkSummationMethod() |
1216 |
+ |
endif |
1217 |
+ |
|
1218 |
+ |
dudx = 0.0d0 |
1219 |
+ |
dudy = 0.0d0 |
1220 |
+ |
dudz = 0.0d0 |
1221 |
+ |
|
1222 |
+ |
riji = 1.0d0/rij |
1223 |
+ |
|
1224 |
+ |
xhat = d(1) * riji |
1225 |
+ |
yhat = d(2) * riji |
1226 |
+ |
zhat = d(3) * riji |
1227 |
+ |
|
1228 |
+ |
! this is a local only array, so we use the local atom type id's: |
1229 |
+ |
atid1 = atid(atom1) |
1230 |
+ |
atid2 = atid(atom2) |
1231 |
+ |
i_is_Charge = ElectrostaticMap(atid1)%is_Charge |
1232 |
+ |
j_is_Charge = ElectrostaticMap(atid2)%is_Charge |
1233 |
+ |
i_is_Dipole = ElectrostaticMap(atid1)%is_Dipole |
1234 |
+ |
j_is_Dipole = ElectrostaticMap(atid2)%is_Dipole |
1235 |
+ |
|
1236 |
+ |
if (i_is_Charge.and.j_is_Charge) then |
1237 |
+ |
q_i = ElectrostaticMap(atid1)%charge |
1238 |
+ |
q_j = ElectrostaticMap(atid2)%charge |
1239 |
+ |
|
1240 |
+ |
preVal = pre11 * q_i * q_j |
1241 |
+ |
rfVal = preRF*rij*rij |
1242 |
+ |
vterm = preVal * rfVal |
1243 |
+ |
|
1244 |
+ |
myPot = myPot + sw*vterm |
1245 |
+ |
|
1246 |
+ |
dudr = sw*preVal * 2.0d0*rfVal*riji |
1247 |
+ |
|
1248 |
+ |
dudx = dudx + dudr * xhat |
1249 |
+ |
dudy = dudy + dudr * yhat |
1250 |
+ |
dudz = dudz + dudr * zhat |
1251 |
+ |
|
1252 |
+ |
elseif (i_is_Charge.and.j_is_Dipole) then |
1253 |
+ |
q_i = ElectrostaticMap(atid1)%charge |
1254 |
+ |
mu_j = ElectrostaticMap(atid2)%dipole_moment |
1255 |
+ |
uz_j(1) = eFrame(3,atom2) |
1256 |
+ |
uz_j(2) = eFrame(6,atom2) |
1257 |
+ |
uz_j(3) = eFrame(9,atom2) |
1258 |
+ |
ct_j = uz_j(1)*xhat + uz_j(2)*yhat + uz_j(3)*zhat |
1259 |
+ |
|
1260 |
+ |
ri2 = riji * riji |
1261 |
+ |
ri3 = ri2 * riji |
1262 |
+ |
|
1263 |
+ |
pref = pre12 * q_i * mu_j |
1264 |
+ |
vterm = - pref * ct_j * ( ri2 - preRF2*rij ) |
1265 |
+ |
myPot = myPot + sw*vterm |
1266 |
+ |
|
1267 |
+ |
dudx = dudx - sw*pref*( ri3*(uz_j(1)-3.0d0*ct_j*xhat) & |
1268 |
+ |
- preRF2*uz_j(1) ) |
1269 |
+ |
dudy = dudy - sw*pref*( ri3*(uz_j(2)-3.0d0*ct_j*yhat) & |
1270 |
+ |
- preRF2*uz_j(2) ) |
1271 |
+ |
dudz = dudz - sw*pref*( ri3*(uz_j(3)-3.0d0*ct_j*zhat) & |
1272 |
+ |
- preRF2*uz_j(3) ) |
1273 |
+ |
|
1274 |
+ |
duduz_j(1) = duduz_j(1) - sw * pref * xhat * ( ri2 - preRF2*rij ) |
1275 |
+ |
duduz_j(2) = duduz_j(2) - sw * pref * yhat * ( ri2 - preRF2*rij ) |
1276 |
+ |
duduz_j(3) = duduz_j(3) - sw * pref * zhat * ( ri2 - preRF2*rij ) |
1277 |
+ |
|
1278 |
+ |
elseif (i_is_Dipole.and.j_is_Charge) then |
1279 |
+ |
mu_i = ElectrostaticMap(atid1)%dipole_moment |
1280 |
+ |
q_j = ElectrostaticMap(atid2)%charge |
1281 |
+ |
uz_i(1) = eFrame(3,atom1) |
1282 |
+ |
uz_i(2) = eFrame(6,atom1) |
1283 |
+ |
uz_i(3) = eFrame(9,atom1) |
1284 |
+ |
ct_i = uz_i(1)*xhat + uz_i(2)*yhat + uz_i(3)*zhat |
1285 |
+ |
|
1286 |
+ |
ri2 = riji * riji |
1287 |
+ |
ri3 = ri2 * riji |
1288 |
+ |
|
1289 |
+ |
pref = pre12 * q_j * mu_i |
1290 |
+ |
vterm = pref * ct_i * ( ri2 - preRF2*rij ) |
1291 |
+ |
myPot = myPot + sw*vterm |
1292 |
+ |
|
1293 |
+ |
dudx = dudx + sw*pref*( ri3*(uz_i(1)-3.0d0*ct_i*xhat) & |
1294 |
+ |
- preRF2*uz_i(1) ) |
1295 |
+ |
dudy = dudy + sw*pref*( ri3*(uz_i(2)-3.0d0*ct_i*yhat) & |
1296 |
+ |
- preRF2*uz_i(2) ) |
1297 |
+ |
dudz = dudz + sw*pref*( ri3*(uz_i(3)-3.0d0*ct_i*zhat) & |
1298 |
+ |
- preRF2*uz_i(3) ) |
1299 |
+ |
|
1300 |
+ |
duduz_i(1) = duduz_i(1) + sw * pref * xhat * ( ri2 - preRF2*rij ) |
1301 |
+ |
duduz_i(2) = duduz_i(2) + sw * pref * yhat * ( ri2 - preRF2*rij ) |
1302 |
+ |
duduz_i(3) = duduz_i(3) + sw * pref * zhat * ( ri2 - preRF2*rij ) |
1303 |
+ |
|
1304 |
+ |
endif |
1305 |
+ |
|
1306 |
+ |
|
1307 |
+ |
! accumulate the forces and torques resulting from the self term |
1308 |
+ |
f(1,atom1) = f(1,atom1) + dudx |
1309 |
+ |
f(2,atom1) = f(2,atom1) + dudy |
1310 |
+ |
f(3,atom1) = f(3,atom1) + dudz |
1311 |
+ |
|
1312 |
+ |
f(1,atom2) = f(1,atom2) - dudx |
1313 |
+ |
f(2,atom2) = f(2,atom2) - dudy |
1314 |
+ |
f(3,atom2) = f(3,atom2) - dudz |
1315 |
+ |
|
1316 |
+ |
if (i_is_Dipole) then |
1317 |
+ |
t(1,atom1)=t(1,atom1) - uz_i(2)*duduz_i(3) + uz_i(3)*duduz_i(2) |
1318 |
+ |
t(2,atom1)=t(2,atom1) - uz_i(3)*duduz_i(1) + uz_i(1)*duduz_i(3) |
1319 |
+ |
t(3,atom1)=t(3,atom1) - uz_i(1)*duduz_i(2) + uz_i(2)*duduz_i(1) |
1320 |
+ |
elseif (j_is_Dipole) then |
1321 |
+ |
t(1,atom2)=t(1,atom2) - uz_j(2)*duduz_j(3) + uz_j(3)*duduz_j(2) |
1322 |
+ |
t(2,atom2)=t(2,atom2) - uz_j(3)*duduz_j(1) + uz_j(1)*duduz_j(3) |
1323 |
+ |
t(3,atom2)=t(3,atom2) - uz_j(1)*duduz_j(2) + uz_j(2)*duduz_j(1) |
1324 |
+ |
endif |
1325 |
+ |
|
1326 |
+ |
return |
1327 |
+ |
end subroutine rf_self_excludes |
1328 |
+ |
|
1329 |
|
end module electrostatic_module |