54 |
|
|
55 |
|
PRIVATE |
56 |
|
|
57 |
+ |
#define __FORTRAN90 |
58 |
+ |
#include "UseTheForce/DarkSide/fElectrostaticSummationMethod.h" |
59 |
+ |
|
60 |
|
!! these prefactors convert the multipole interactions into kcal / mol |
61 |
|
!! all were computed assuming distances are measured in angstroms |
62 |
|
!! Charge-Charge, assuming charges are measured in electrons |
71 |
|
!! This unit is also known affectionately as an esu centi-barn. |
72 |
|
real(kind=dp), parameter :: pre14 = 69.13373_dp |
73 |
|
|
74 |
+ |
!! variables to handle different summation methods for long-range electrostatics: |
75 |
+ |
integer, save :: summationMethod = NONE |
76 |
+ |
logical, save :: summationMethodChecked = .false. |
77 |
+ |
real(kind=DP), save :: defaultCutoff = 0.0_DP |
78 |
+ |
logical, save :: haveDefaultCutoff = .false. |
79 |
+ |
real(kind=DP), save :: dampingAlpha = 0.0_DP |
80 |
+ |
logical, save :: haveDampingAlpha = .false. |
81 |
+ |
real(kind=DP), save :: dielectric = 0.0_DP |
82 |
+ |
logical, save :: haveDielectric = .false. |
83 |
+ |
real(kind=DP), save :: constERFC = 0.0_DP |
84 |
+ |
real(kind=DP), save :: constEXP = 0.0_DP |
85 |
+ |
logical, save :: haveDWAconstants = .false. |
86 |
+ |
real(kind=dp), save :: rcuti = 0.0_dp |
87 |
+ |
real(kind=dp), save :: rcuti2 = 0.0_dp |
88 |
+ |
real(kind=dp), save :: rcuti3 = 0.0_dp |
89 |
+ |
real(kind=dp), save :: rcuti4 = 0.0_dp |
90 |
+ |
|
91 |
+ |
|
92 |
+ |
public :: setElectrostaticSummationMethod |
93 |
+ |
public :: setElectrostaticCutoffRadius |
94 |
+ |
public :: setDampedWolfAlpha |
95 |
+ |
public :: setReactionFieldDielectric |
96 |
|
public :: newElectrostaticType |
97 |
|
public :: setCharge |
98 |
|
public :: setDipoleMoment |
120 |
|
type(Electrostatic), dimension(:), allocatable :: ElectrostaticMap |
121 |
|
|
122 |
|
contains |
123 |
+ |
|
124 |
+ |
subroutine setElectrostaticSummationMethod(the_ESM) |
125 |
+ |
integer, intent(in) :: the_ESM |
126 |
+ |
|
127 |
+ |
if ((the_ESM .le. 0) .or. (the_ESM .gt. REACTION_FIELD)) then |
128 |
+ |
call handleError("setElectrostaticSummationMethod", "Unsupported Summation Method") |
129 |
+ |
endif |
130 |
+ |
|
131 |
+ |
summationMethod = the_ESM |
132 |
+ |
end subroutine setElectrostaticSummationMethod |
133 |
+ |
|
134 |
+ |
subroutine setElectrostaticCutoffRadius(thisRcut) |
135 |
+ |
real(kind=dp), intent(in) :: thisRcut |
136 |
+ |
defaultCutoff = thisRcut |
137 |
+ |
haveDefaultCutoff = .true. |
138 |
+ |
end subroutine setElectrostaticCutoffRadius |
139 |
+ |
|
140 |
+ |
subroutine setDampedWolfAlpha(thisAlpha) |
141 |
+ |
real(kind=dp), intent(in) :: thisAlpha |
142 |
+ |
dampingAlpha = thisAlpha |
143 |
+ |
haveDampingAlpha = .true. |
144 |
+ |
end subroutine setDampedWolfAlpha |
145 |
+ |
|
146 |
+ |
subroutine setReactionFieldDielectric(thisDielectric) |
147 |
+ |
real(kind=dp), intent(in) :: thisDielectric |
148 |
+ |
dielectric = thisDielectric |
149 |
+ |
haveDielectric = .true. |
150 |
+ |
end subroutine setReactionFieldDielectric |
151 |
|
|
152 |
|
subroutine newElectrostaticType(c_ident, is_Charge, is_Dipole, & |
153 |
|
is_SplitDipole, is_Quadrupole, is_Tap, status) |
358 |
|
|
359 |
|
dm = ElectrostaticMap(atid)%dipole_moment |
360 |
|
end function getDipoleMoment |
361 |
+ |
|
362 |
+ |
subroutine checkSummationMethod() |
363 |
+ |
|
364 |
+ |
if (.not.haveDefaultCutoff) then |
365 |
+ |
call handleError("checkSummationMethod", "no Default Cutoff set!") |
366 |
+ |
endif |
367 |
+ |
|
368 |
+ |
rcuti = 1.0d0 / defaultCutoff |
369 |
+ |
rcuti2 = rcuti*rcuti |
370 |
+ |
rcuti3 = rcuti2*rcuti |
371 |
+ |
rcuti4 = rcuti2*rcuti2 |
372 |
+ |
|
373 |
+ |
if (summationMethod .eq. DAMPED_WOLF) then |
374 |
+ |
if (.not.haveDWAconstants) then |
375 |
+ |
|
376 |
+ |
if (.not.haveDampingAlpha) then |
377 |
+ |
call handleError("checkSummationMethod", "no Damping Alpha set!") |
378 |
+ |
endif |
379 |
+ |
|
380 |
+ |
if (.not.haveDefaultCutoff) then |
381 |
+ |
call handleError("checkSummationMethod", "no Default Cutoff set!") |
382 |
+ |
endif |
383 |
+ |
|
384 |
+ |
constEXP = exp(-dampingAlpha*dampingAlpha*defaultCutoff*defaultCutoff) |
385 |
+ |
constERFC = erfc(dampingAlpha*defaultCutoff) |
386 |
+ |
|
387 |
+ |
haveDWAconstants = .true. |
388 |
+ |
endif |
389 |
+ |
endif |
390 |
+ |
|
391 |
+ |
if (summationMethod .eq. REACTION_FIELD) then |
392 |
+ |
if (.not.haveDielectric) then |
393 |
+ |
call handleError("checkSummationMethod", "no reaction field Dielectric set!") |
394 |
+ |
endif |
395 |
+ |
endif |
396 |
+ |
|
397 |
+ |
summationMethodChecked = .true. |
398 |
+ |
end subroutine checkSummationMethod |
399 |
|
|
400 |
+ |
|
401 |
+ |
|
402 |
|
subroutine doElectrostaticPair(atom1, atom2, d, rij, r2, sw, & |
403 |
< |
vpair, fpair, pot, eFrame, f, t, do_pot, corrMethod) |
403 |
> |
vpair, fpair, pot, eFrame, f, t, do_pot) |
404 |
|
|
405 |
|
logical, intent(in) :: do_pot |
406 |
|
|
407 |
|
integer, intent(in) :: atom1, atom2 |
408 |
|
integer :: localError |
316 |
– |
integer, intent(in) :: corrMethod |
409 |
|
|
410 |
|
real(kind=dp), intent(in) :: rij, r2, sw |
411 |
|
real(kind=dp), intent(in), dimension(3) :: d |
412 |
|
real(kind=dp), intent(inout) :: vpair |
413 |
|
real(kind=dp), intent(inout), dimension(3) :: fpair |
414 |
|
|
415 |
< |
real( kind = dp ) :: pot |
415 |
> |
real( kind = dp ) :: pot, swi |
416 |
|
real( kind = dp ), dimension(9,nLocal) :: eFrame |
417 |
|
real( kind = dp ), dimension(3,nLocal) :: f |
418 |
|
real( kind = dp ), dimension(3,nLocal) :: t |
425 |
|
logical :: i_is_Charge, i_is_Dipole, i_is_SplitDipole, i_is_Quadrupole |
426 |
|
logical :: j_is_Charge, j_is_Dipole, j_is_SplitDipole, j_is_Quadrupole |
427 |
|
logical :: i_is_Tap, j_is_Tap |
336 |
– |
logical :: use_damped_wolf, use_undamped_wolf |
428 |
|
integer :: me1, me2, id1, id2 |
429 |
|
real (kind=dp) :: q_i, q_j, mu_i, mu_j, d_i, d_j |
430 |
|
real (kind=dp) :: qxx_i, qyy_i, qzz_i |
434 |
|
real (kind=dp) :: cx2, cy2, cz2 |
435 |
|
real (kind=dp) :: ct_i, ct_j, ct_ij, a1 |
436 |
|
real (kind=dp) :: riji, ri, ri2, ri3, ri4 |
437 |
< |
real (kind=dp) :: pref, vterm, epot, dudr |
437 |
> |
real (kind=dp) :: pref, vterm, epot, dudr, vterm1, vterm2 |
438 |
|
real (kind=dp) :: xhat, yhat, zhat |
439 |
|
real (kind=dp) :: dudx, dudy, dudz |
440 |
|
real (kind=dp) :: scale, sc2, bigR, switcher, dswitcher |
441 |
|
|
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 |
– |
|
442 |
|
if (.not.allocated(ElectrostaticMap)) then |
443 |
|
call handleError("electrostatic", "no ElectrostaticMap was present before first call of do_electrostatic_pair!") |
444 |
|
return |
445 |
|
end if |
446 |
|
|
447 |
+ |
if (.not.summationMethodChecked) then |
448 |
+ |
call checkSummationMethod() |
449 |
+ |
endif |
450 |
+ |
|
451 |
+ |
|
452 |
|
#ifdef IS_MPI |
453 |
|
me1 = atid_Row(atom1) |
454 |
|
me2 = atid_Col(atom2) |
465 |
|
yhat = d(2) * riji |
466 |
|
zhat = d(3) * riji |
467 |
|
|
468 |
+ |
swi = 1.0d0 / sw |
469 |
+ |
|
470 |
|
!! logicals |
471 |
|
i_is_Charge = ElectrostaticMap(me1)%is_Charge |
472 |
|
i_is_Dipole = ElectrostaticMap(me1)%is_Dipole |
610 |
|
|
611 |
|
if (j_is_Charge) then |
612 |
|
|
613 |
< |
vterm = pre11 * q_i * q_j * riji |
614 |
< |
vpair = vpair + vterm |
525 |
< |
epot = epot + sw*vterm |
613 |
> |
if (summationMethod .eq. 1) then |
614 |
> |
vterm = pre11 * q_i * q_j * (riji - rcuti) |
615 |
|
|
616 |
< |
dudr = - sw * vterm * riji |
616 |
> |
vpair = vpair + vterm |
617 |
> |
epot = epot + sw * vterm |
618 |
> |
|
619 |
> |
dudr = - sw * pre11 * q_i * q_j * (riji*riji*riji - rcuti2*rcuti) |
620 |
> |
|
621 |
> |
dudx = dudx + dudr * d(1) |
622 |
> |
dudy = dudy + dudr * d(2) |
623 |
> |
dudz = dudz + dudr * d(3) |
624 |
|
|
625 |
< |
dudx = dudx + dudr * xhat |
626 |
< |
dudy = dudy + dudr * yhat |
531 |
< |
dudz = dudz + dudr * zhat |
625 |
> |
else |
626 |
> |
vterm = pre11 * q_i * q_j * riji |
627 |
|
|
628 |
< |
endif |
628 |
> |
vpair = vpair + vterm |
629 |
> |
epot = epot + sw * vterm |
630 |
> |
|
631 |
> |
dudr = - sw * vterm * riji |
632 |
> |
|
633 |
> |
dudx = dudx + dudr * xhat |
634 |
> |
dudy = dudy + dudr * yhat |
635 |
> |
dudz = dudz + dudr * zhat |
636 |
|
|
535 |
– |
if (j_is_Dipole) then |
536 |
– |
|
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 |
637 |
|
endif |
638 |
|
|
639 |
< |
ri2 = ri * ri |
547 |
< |
ri3 = ri2 * ri |
548 |
< |
sc2 = scale * scale |
639 |
> |
endif |
640 |
|
|
641 |
< |
pref = pre12 * q_i * mu_j |
551 |
< |
vterm = - pref * ct_j * ri2 * scale |
552 |
< |
vpair = vpair + vterm |
553 |
< |
epot = epot + sw * vterm |
641 |
> |
if (j_is_Dipole) then |
642 |
|
|
643 |
< |
!! this has a + sign in the () because the rij vector is |
556 |
< |
!! r_j - r_i and the charge-dipole potential takes the origin |
557 |
< |
!! as the point dipole, which is atom j in this case. |
643 |
> |
pref = sw * pre12 * q_i * mu_j |
644 |
|
|
645 |
< |
dudx = dudx - pref * sw * ri3 * ( uz_j(1) - 3.0d0*ct_j*xhat*sc2) |
646 |
< |
dudy = dudy - pref * sw * ri3 * ( uz_j(2) - 3.0d0*ct_j*yhat*sc2) |
647 |
< |
dudz = dudz - pref * sw * ri3 * ( uz_j(3) - 3.0d0*ct_j*zhat*sc2) |
645 |
> |
if (summationMethod .eq. 1) then |
646 |
> |
ri2 = riji * riji |
647 |
> |
ri3 = ri2 * riji |
648 |
|
|
649 |
< |
duduz_j(1) = duduz_j(1) - pref * sw * ri2 * xhat * scale |
650 |
< |
duduz_j(2) = duduz_j(2) - pref * sw * ri2 * yhat * scale |
651 |
< |
duduz_j(3) = duduz_j(3) - pref * sw * ri2 * zhat * scale |
649 |
> |
vterm = - pref * ct_j * (ri2 - rcuti2) |
650 |
> |
vpair = vpair + swi*vterm |
651 |
> |
epot = epot + vterm |
652 |
> |
|
653 |
> |
!! this has a + sign in the () because the rij vector is |
654 |
> |
!! r_j - r_i and the charge-dipole potential takes the origin |
655 |
> |
!! as the point dipole, which is atom j in this case. |
656 |
> |
|
657 |
> |
dudx = dudx - pref * ( ri3*( uz_j(1) - 3.0d0*ct_j*xhat) & |
658 |
> |
- rcuti3*( uz_j(1) - 3.0d0*ct_j*d(1)*rcuti ) ) |
659 |
> |
dudy = dudy - pref * ( ri3*( uz_j(2) - 3.0d0*ct_j*yhat) & |
660 |
> |
- rcuti3*( uz_j(2) - 3.0d0*ct_j*d(2)*rcuti ) ) |
661 |
> |
dudz = dudz - pref * ( ri3*( uz_j(3) - 3.0d0*ct_j*zhat) & |
662 |
> |
- rcuti3*( uz_j(3) - 3.0d0*ct_j*d(3)*rcuti ) ) |
663 |
> |
|
664 |
> |
duduz_j(1) = duduz_j(1) - pref*( ri2*xhat - d(1)*rcuti3 ) |
665 |
> |
duduz_j(2) = duduz_j(2) - pref*( ri2*yhat - d(2)*rcuti3 ) |
666 |
> |
duduz_j(3) = duduz_j(3) - pref*( ri2*zhat - d(3)*rcuti3 ) |
667 |
|
|
668 |
+ |
else |
669 |
+ |
if (j_is_SplitDipole) then |
670 |
+ |
BigR = sqrt(r2 + 0.25_dp * d_j * d_j) |
671 |
+ |
ri = 1.0_dp / BigR |
672 |
+ |
scale = rij * ri |
673 |
+ |
else |
674 |
+ |
ri = riji |
675 |
+ |
scale = 1.0_dp |
676 |
+ |
endif |
677 |
+ |
|
678 |
+ |
ri2 = ri * ri |
679 |
+ |
ri3 = ri2 * ri |
680 |
+ |
sc2 = scale * scale |
681 |
+ |
|
682 |
+ |
vterm = - pref * ct_j * ri2 * scale |
683 |
+ |
vpair = vpair + swi * vterm |
684 |
+ |
epot = epot + vterm |
685 |
+ |
|
686 |
+ |
!! this has a + sign in the () because the rij vector is |
687 |
+ |
!! r_j - r_i and the charge-dipole potential takes the origin |
688 |
+ |
!! as the point dipole, which is atom j in this case. |
689 |
+ |
|
690 |
+ |
dudx = dudx - pref * ri3 * ( uz_j(1) - 3.0d0*ct_j*xhat*sc2) |
691 |
+ |
dudy = dudy - pref * ri3 * ( uz_j(2) - 3.0d0*ct_j*yhat*sc2) |
692 |
+ |
dudz = dudz - pref * ri3 * ( uz_j(3) - 3.0d0*ct_j*zhat*sc2) |
693 |
+ |
|
694 |
+ |
duduz_j(1) = duduz_j(1) - pref * ri2 * xhat * scale |
695 |
+ |
duduz_j(2) = duduz_j(2) - pref * ri2 * yhat * scale |
696 |
+ |
duduz_j(3) = duduz_j(3) - pref * ri2 * zhat * scale |
697 |
+ |
|
698 |
+ |
endif |
699 |
|
endif |
700 |
|
|
701 |
|
if (j_is_Quadrupole) then |
707 |
|
cz2 = cz_j * cz_j |
708 |
|
|
709 |
|
|
710 |
< |
pref = pre14 * q_i / 3.0_dp |
579 |
< |
vterm = pref * ri3 * (qxx_j * (3.0_dp*cx2 - 1.0_dp) + & |
580 |
< |
qyy_j * (3.0_dp*cy2 - 1.0_dp) + & |
581 |
< |
qzz_j * (3.0_dp*cz2 - 1.0_dp)) |
582 |
< |
vpair = vpair + vterm |
583 |
< |
epot = epot + sw * vterm |
710 |
> |
pref = sw * pre14 * q_i / 3.0_dp |
711 |
|
|
712 |
< |
dudx = dudx - 5.0_dp*sw*vterm*riji*xhat + pref * sw * ri4 * ( & |
713 |
< |
qxx_j*(6.0_dp*cx_j*ux_j(1) - 2.0_dp*xhat) + & |
714 |
< |
qyy_j*(6.0_dp*cy_j*uy_j(1) - 2.0_dp*xhat) + & |
715 |
< |
qzz_j*(6.0_dp*cz_j*uz_j(1) - 2.0_dp*xhat) ) |
716 |
< |
dudy = dudy - 5.0_dp*sw*vterm*riji*yhat + pref * sw * ri4 * ( & |
717 |
< |
qxx_j*(6.0_dp*cx_j*ux_j(2) - 2.0_dp*yhat) + & |
718 |
< |
qyy_j*(6.0_dp*cy_j*uy_j(2) - 2.0_dp*yhat) + & |
719 |
< |
qzz_j*(6.0_dp*cz_j*uz_j(2) - 2.0_dp*yhat) ) |
720 |
< |
dudz = dudz - 5.0_dp*sw*vterm*riji*zhat + pref * sw * ri4 * ( & |
721 |
< |
qxx_j*(6.0_dp*cx_j*ux_j(3) - 2.0_dp*zhat) + & |
722 |
< |
qyy_j*(6.0_dp*cy_j*uy_j(3) - 2.0_dp*zhat) + & |
723 |
< |
qzz_j*(6.0_dp*cz_j*uz_j(3) - 2.0_dp*zhat) ) |
724 |
< |
|
725 |
< |
dudux_j(1) = dudux_j(1) + pref * sw * ri3 * (qxx_j*6.0_dp*cx_j*xhat) |
726 |
< |
dudux_j(2) = dudux_j(2) + pref * sw * ri3 * (qxx_j*6.0_dp*cx_j*yhat) |
727 |
< |
dudux_j(3) = dudux_j(3) + pref * sw * ri3 * (qxx_j*6.0_dp*cx_j*zhat) |
728 |
< |
|
729 |
< |
duduy_j(1) = duduy_j(1) + pref * sw * ri3 * (qyy_j*6.0_dp*cy_j*xhat) |
730 |
< |
duduy_j(2) = duduy_j(2) + pref * sw * ri3 * (qyy_j*6.0_dp*cy_j*yhat) |
731 |
< |
duduy_j(3) = duduy_j(3) + pref * sw * ri3 * (qyy_j*6.0_dp*cy_j*zhat) |
732 |
< |
|
733 |
< |
duduz_j(1) = duduz_j(1) + pref * sw * ri3 * (qzz_j*6.0_dp*cz_j*xhat) |
734 |
< |
duduz_j(2) = duduz_j(2) + pref * sw * ri3 * (qzz_j*6.0_dp*cz_j*yhat) |
735 |
< |
duduz_j(3) = duduz_j(3) + pref * sw * ri3 * (qzz_j*6.0_dp*cz_j*zhat) |
712 |
> |
if (summationMethod .eq. 1) then |
713 |
> |
vterm1 = pref * ri3*( qxx_j * (3.0_dp*cx2 - 1.0_dp) + & |
714 |
> |
qyy_j * (3.0_dp*cy2 - 1.0_dp) + & |
715 |
> |
qzz_j * (3.0_dp*cz2 - 1.0_dp) ) |
716 |
> |
vterm2 = pref * rcuti3*( qxx_j * (3.0_dp*cx2 - 1.0_dp) + & |
717 |
> |
qyy_j * (3.0_dp*cy2 - 1.0_dp) + & |
718 |
> |
qzz_j * (3.0_dp*cz2 - 1.0_dp) ) |
719 |
> |
vpair = vpair + swi*( vterm1 - vterm2 ) |
720 |
> |
epot = epot + ( vterm1 - vterm2 ) |
721 |
> |
|
722 |
> |
dudx = dudx - (5.0_dp * & |
723 |
> |
(vterm1*riji*xhat - vterm2*rcuti2*d(1))) + pref * ( & |
724 |
> |
(ri4 - rcuti4)*(qxx_j*(6.0_dp*cx_j*ux_j(1)) - & |
725 |
> |
qxx_j*2.0_dp*(xhat - rcuti*d(1))) + & |
726 |
> |
(ri4 - rcuti4)*(qyy_j*(6.0_dp*cy_j*uy_j(1)) - & |
727 |
> |
qyy_j*2.0_dp*(xhat - rcuti*d(1))) + & |
728 |
> |
(ri4 - rcuti4)*(qzz_j*(6.0_dp*cz_j*uz_j(1)) - & |
729 |
> |
qzz_j*2.0_dp*(xhat - rcuti*d(1))) ) |
730 |
> |
dudy = dudy - (5.0_dp * & |
731 |
> |
(vterm1*riji*yhat - vterm2*rcuti2*d(2))) + pref * ( & |
732 |
> |
(ri4 - rcuti4)*(qxx_j*(6.0_dp*cx_j*ux_j(2)) - & |
733 |
> |
qxx_j*2.0_dp*(yhat - rcuti*d(2))) + & |
734 |
> |
(ri4 - rcuti4)*(qyy_j*(6.0_dp*cy_j*uy_j(2)) - & |
735 |
> |
qyy_j*2.0_dp*(yhat - rcuti*d(2))) + & |
736 |
> |
(ri4 - rcuti4)*(qzz_j*(6.0_dp*cz_j*uz_j(2)) - & |
737 |
> |
qzz_j*2.0_dp*(yhat - rcuti*d(2))) ) |
738 |
> |
dudz = dudz - (5.0_dp * & |
739 |
> |
(vterm1*riji*zhat - vterm2*rcuti2*d(3))) + pref * ( & |
740 |
> |
(ri4 - rcuti4)*(qxx_j*(6.0_dp*cx_j*ux_j(3)) - & |
741 |
> |
qxx_j*2.0_dp*(zhat - rcuti*d(3))) + & |
742 |
> |
(ri4 - rcuti4)*(qyy_j*(6.0_dp*cy_j*uy_j(3)) - & |
743 |
> |
qyy_j*2.0_dp*(zhat - rcuti*d(3))) + & |
744 |
> |
(ri4 - rcuti4)*(qzz_j*(6.0_dp*cz_j*uz_j(3)) - & |
745 |
> |
qzz_j*2.0_dp*(zhat - rcuti*d(3))) ) |
746 |
> |
|
747 |
> |
dudux_j(1) = dudux_j(1) + pref * (ri3*(qxx_j*6.0_dp*cx_j*xhat) - & |
748 |
> |
rcuti4*(qxx_j*6.0_dp*cx_j*d(1))) |
749 |
> |
dudux_j(2) = dudux_j(2) + pref * (ri3*(qxx_j*6.0_dp*cx_j*yhat) - & |
750 |
> |
rcuti4*(qxx_j*6.0_dp*cx_j*d(2))) |
751 |
> |
dudux_j(3) = dudux_j(3) + pref * (ri3*(qxx_j*6.0_dp*cx_j*zhat) - & |
752 |
> |
rcuti4*(qxx_j*6.0_dp*cx_j*d(3))) |
753 |
> |
|
754 |
> |
duduy_j(1) = duduy_j(1) + pref * (ri3*(qyy_j*6.0_dp*cy_j*xhat) - & |
755 |
> |
rcuti4*(qyy_j*6.0_dp*cx_j*d(1))) |
756 |
> |
duduy_j(2) = duduy_j(2) + pref * (ri3*(qyy_j*6.0_dp*cy_j*yhat) - & |
757 |
> |
rcuti4*(qyy_j*6.0_dp*cx_j*d(2))) |
758 |
> |
duduy_j(3) = duduy_j(3) + pref * (ri3*(qyy_j*6.0_dp*cy_j*zhat) - & |
759 |
> |
rcuti4*(qyy_j*6.0_dp*cx_j*d(3))) |
760 |
> |
|
761 |
> |
duduz_j(1) = duduz_j(1) + pref * (ri3*(qzz_j*6.0_dp*cz_j*xhat) - & |
762 |
> |
rcuti4*(qzz_j*6.0_dp*cx_j*d(1))) |
763 |
> |
duduz_j(2) = duduz_j(2) + pref * (ri3*(qzz_j*6.0_dp*cz_j*yhat) - & |
764 |
> |
rcuti4*(qzz_j*6.0_dp*cx_j*d(2))) |
765 |
> |
duduz_j(3) = duduz_j(3) + pref * (ri3*(qzz_j*6.0_dp*cz_j*zhat) - & |
766 |
> |
rcuti4*(qzz_j*6.0_dp*cx_j*d(3))) |
767 |
> |
|
768 |
> |
else |
769 |
> |
vterm = pref * ri3 * (qxx_j * (3.0_dp*cx2 - 1.0_dp) + & |
770 |
> |
qyy_j * (3.0_dp*cy2 - 1.0_dp) + & |
771 |
> |
qzz_j * (3.0_dp*cz2 - 1.0_dp)) |
772 |
> |
vpair = vpair + swi * vterm |
773 |
> |
epot = epot + vterm |
774 |
> |
|
775 |
> |
dudx = dudx - 5.0_dp*vterm*riji*xhat + pref * ri4 * ( & |
776 |
> |
qxx_j*(6.0_dp*cx_j*ux_j(1) - 2.0_dp*xhat) + & |
777 |
> |
qyy_j*(6.0_dp*cy_j*uy_j(1) - 2.0_dp*xhat) + & |
778 |
> |
qzz_j*(6.0_dp*cz_j*uz_j(1) - 2.0_dp*xhat) ) |
779 |
> |
dudy = dudy - 5.0_dp*vterm*riji*yhat + pref * ri4 * ( & |
780 |
> |
qxx_j*(6.0_dp*cx_j*ux_j(2) - 2.0_dp*yhat) + & |
781 |
> |
qyy_j*(6.0_dp*cy_j*uy_j(2) - 2.0_dp*yhat) + & |
782 |
> |
qzz_j*(6.0_dp*cz_j*uz_j(2) - 2.0_dp*yhat) ) |
783 |
> |
dudz = dudz - 5.0_dp*vterm*riji*zhat + pref * ri4 * ( & |
784 |
> |
qxx_j*(6.0_dp*cx_j*ux_j(3) - 2.0_dp*zhat) + & |
785 |
> |
qyy_j*(6.0_dp*cy_j*uy_j(3) - 2.0_dp*zhat) + & |
786 |
> |
qzz_j*(6.0_dp*cz_j*uz_j(3) - 2.0_dp*zhat) ) |
787 |
> |
|
788 |
> |
dudux_j(1) = dudux_j(1) + pref * ri3*(qxx_j*6.0_dp*cx_j*xhat) |
789 |
> |
dudux_j(2) = dudux_j(2) + pref * ri3*(qxx_j*6.0_dp*cx_j*yhat) |
790 |
> |
dudux_j(3) = dudux_j(3) + pref * ri3*(qxx_j*6.0_dp*cx_j*zhat) |
791 |
> |
|
792 |
> |
duduy_j(1) = duduy_j(1) + pref * ri3*(qyy_j*6.0_dp*cy_j*xhat) |
793 |
> |
duduy_j(2) = duduy_j(2) + pref * ri3*(qyy_j*6.0_dp*cy_j*yhat) |
794 |
> |
duduy_j(3) = duduy_j(3) + pref * ri3*(qyy_j*6.0_dp*cy_j*zhat) |
795 |
> |
|
796 |
> |
duduz_j(1) = duduz_j(1) + pref * ri3*(qzz_j*6.0_dp*cz_j*xhat) |
797 |
> |
duduz_j(2) = duduz_j(2) + pref * ri3*(qzz_j*6.0_dp*cz_j*yhat) |
798 |
> |
duduz_j(3) = duduz_j(3) + pref * ri3*(qzz_j*6.0_dp*cz_j*zhat) |
799 |
> |
|
800 |
> |
endif |
801 |
|
endif |
610 |
– |
|
802 |
|
endif |
803 |
|
|
804 |
|
if (i_is_Dipole) then |
805 |
|
|
806 |
|
if (j_is_Charge) then |
807 |
|
|
808 |
< |
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 |
808 |
> |
pref = sw * pre12 * q_j * mu_i |
809 |
|
|
810 |
< |
ri2 = ri * ri |
811 |
< |
ri3 = ri2 * ri |
812 |
< |
sc2 = scale * scale |
810 |
> |
if (summationMethod .eq. 1) then |
811 |
> |
ri2 = riji * riji |
812 |
> |
ri3 = ri2 * riji |
813 |
|
|
814 |
< |
pref = pre12 * q_j * mu_i |
815 |
< |
vterm = pref * ct_i * ri2 * scale |
816 |
< |
vpair = vpair + vterm |
817 |
< |
epot = epot + sw * vterm |
814 |
> |
vterm = pref * ct_i * (ri2 - rcuti2) |
815 |
> |
vpair = vpair + swi * vterm |
816 |
> |
epot = epot + vterm |
817 |
> |
|
818 |
> |
!! this has a + sign in the () because the rij vector is |
819 |
> |
!! r_j - r_i and the charge-dipole potential takes the origin |
820 |
> |
!! as the point dipole, which is atom j in this case. |
821 |
> |
|
822 |
> |
dudx = dudx + pref * ( ri3*( uz_i(1) - 3.0d0*ct_i*xhat) & |
823 |
> |
- rcuti3*( uz_i(1) - 3.0d0*ct_i*d(1)*rcuti ) ) |
824 |
> |
dudy = dudy + pref * ( ri3*( uz_i(2) - 3.0d0*ct_i*yhat) & |
825 |
> |
- rcuti3*( uz_i(2) - 3.0d0*ct_i*d(2)*rcuti ) ) |
826 |
> |
dudz = dudz + pref * ( ri3*( uz_i(3) - 3.0d0*ct_i*zhat) & |
827 |
> |
- rcuti3*( uz_i(3) - 3.0d0*ct_i*d(3)*rcuti ) ) |
828 |
> |
|
829 |
> |
duduz_i(1) = duduz_i(1) - pref*( ri2*xhat - d(1)*rcuti3 ) |
830 |
> |
duduz_i(2) = duduz_i(2) - pref*( ri2*yhat - d(2)*rcuti3 ) |
831 |
> |
duduz_i(3) = duduz_i(3) - pref*( ri2*zhat - d(3)*rcuti3 ) |
832 |
|
|
635 |
– |
dudx = dudx + pref * sw * ri3 * ( uz_i(1) - 3.0d0 * ct_i * xhat*sc2) |
636 |
– |
dudy = dudy + pref * sw * ri3 * ( uz_i(2) - 3.0d0 * ct_i * yhat*sc2) |
637 |
– |
dudz = dudz + pref * sw * ri3 * ( uz_i(3) - 3.0d0 * ct_i * zhat*sc2) |
638 |
– |
|
639 |
– |
duduz_i(1) = duduz_i(1) + pref * sw * ri2 * xhat * scale |
640 |
– |
duduz_i(2) = duduz_i(2) + pref * sw * ri2 * yhat * scale |
641 |
– |
duduz_i(3) = duduz_i(3) + pref * sw * ri2 * zhat * scale |
642 |
– |
endif |
643 |
– |
|
644 |
– |
if (j_is_Dipole) then |
645 |
– |
|
646 |
– |
if (i_is_SplitDipole) then |
647 |
– |
if (j_is_SplitDipole) then |
648 |
– |
BigR = sqrt(r2 + 0.25_dp * d_i * d_i + 0.25_dp * d_j * d_j) |
649 |
– |
else |
650 |
– |
BigR = sqrt(r2 + 0.25_dp * d_i * d_i) |
651 |
– |
endif |
652 |
– |
ri = 1.0_dp / BigR |
653 |
– |
scale = rij * ri |
833 |
|
else |
834 |
< |
if (j_is_SplitDipole) then |
835 |
< |
BigR = sqrt(r2 + 0.25_dp * d_j * d_j) |
834 |
> |
if (i_is_SplitDipole) then |
835 |
> |
BigR = sqrt(r2 + 0.25_dp * d_i * d_i) |
836 |
|
ri = 1.0_dp / BigR |
837 |
< |
scale = rij * ri |
838 |
< |
else |
837 |
> |
scale = rij * ri |
838 |
> |
else |
839 |
|
ri = riji |
840 |
|
scale = 1.0_dp |
841 |
|
endif |
842 |
+ |
|
843 |
+ |
ri2 = ri * ri |
844 |
+ |
ri3 = ri2 * ri |
845 |
+ |
sc2 = scale * scale |
846 |
+ |
|
847 |
+ |
vterm = pref * ct_i * ri2 * scale |
848 |
+ |
vpair = vpair + swi * vterm |
849 |
+ |
epot = epot + vterm |
850 |
+ |
|
851 |
+ |
dudx = dudx + pref * ri3 * ( uz_i(1) - 3.0d0 * ct_i * xhat*sc2) |
852 |
+ |
dudy = dudy + pref * ri3 * ( uz_i(2) - 3.0d0 * ct_i * yhat*sc2) |
853 |
+ |
dudz = dudz + pref * ri3 * ( uz_i(3) - 3.0d0 * ct_i * zhat*sc2) |
854 |
+ |
|
855 |
+ |
duduz_i(1) = duduz_i(1) + pref * ri2 * xhat * scale |
856 |
+ |
duduz_i(2) = duduz_i(2) + pref * ri2 * yhat * scale |
857 |
+ |
duduz_i(3) = duduz_i(3) + pref * ri2 * zhat * scale |
858 |
|
endif |
859 |
+ |
endif |
860 |
|
|
861 |
< |
ct_ij = uz_i(1)*uz_j(1) + uz_i(2)*uz_j(2) + uz_i(3)*uz_j(3) |
861 |
> |
if (j_is_Dipole) then |
862 |
|
|
863 |
< |
ri2 = ri * ri |
668 |
< |
ri3 = ri2 * ri |
669 |
< |
ri4 = ri2 * ri2 |
670 |
< |
sc2 = scale * scale |
863 |
> |
pref = sw * pre22 * mu_i * mu_j |
864 |
|
|
865 |
< |
pref = pre22 * mu_i * mu_j |
866 |
< |
vterm = pref * ri3 * (ct_ij - 3.0d0 * ct_i * ct_j * sc2) |
867 |
< |
vpair = vpair + vterm |
868 |
< |
epot = epot + sw * vterm |
865 |
> |
if (summationMethod .eq. 1) then |
866 |
> |
ri2 = riji * riji |
867 |
> |
ri3 = ri2 * riji |
868 |
> |
ri4 = ri2 * ri2 |
869 |
|
|
870 |
< |
a1 = 5.0d0 * ct_i * ct_j * sc2 - ct_ij |
871 |
< |
|
872 |
< |
dudx = dudx + pref*sw*3.0d0*ri4*scale & |
873 |
< |
*(a1*xhat-ct_i*uz_j(1)-ct_j*uz_i(1)) |
874 |
< |
dudy = dudy + pref*sw*3.0d0*ri4*scale & |
875 |
< |
*(a1*yhat-ct_i*uz_j(2)-ct_j*uz_i(2)) |
876 |
< |
dudz = dudz + pref*sw*3.0d0*ri4*scale & |
877 |
< |
*(a1*zhat-ct_i*uz_j(3)-ct_j*uz_i(3)) |
878 |
< |
|
879 |
< |
duduz_i(1) = duduz_i(1) + pref*sw*ri3 & |
880 |
< |
*(uz_j(1) - 3.0d0*ct_j*xhat*sc2) |
881 |
< |
duduz_i(2) = duduz_i(2) + pref*sw*ri3 & |
882 |
< |
*(uz_j(2) - 3.0d0*ct_j*yhat*sc2) |
883 |
< |
duduz_i(3) = duduz_i(3) + pref*sw*ri3 & |
884 |
< |
*(uz_j(3) - 3.0d0*ct_j*zhat*sc2) |
885 |
< |
|
886 |
< |
duduz_j(1) = duduz_j(1) + pref*sw*ri3 & |
887 |
< |
*(uz_i(1) - 3.0d0*ct_i*xhat*sc2) |
888 |
< |
duduz_j(2) = duduz_j(2) + pref*sw*ri3 & |
889 |
< |
*(uz_i(2) - 3.0d0*ct_i*yhat*sc2) |
890 |
< |
duduz_j(3) = duduz_j(3) + pref*sw*ri3 & |
891 |
< |
*(uz_i(3) - 3.0d0*ct_i*zhat*sc2) |
870 |
> |
vterm = pref * (ri3 - rcuti3) * (ct_ij - 3.0d0 * ct_i * ct_j) |
871 |
> |
vpair = vpair + swi * vterm |
872 |
> |
epot = epot + vterm |
873 |
> |
|
874 |
> |
a1 = 5.0d0 * ct_i * ct_j - ct_ij |
875 |
> |
|
876 |
> |
dudx = dudx + pref*3.0d0*ri4 & |
877 |
> |
*(a1*xhat-ct_i*uz_j(1)-ct_j*uz_i(1)) - & |
878 |
> |
pref*3.0d0*rcuti4*(a1*rcuti*d(1)-ct_i*uz_j(1)-ct_j*uz_i(1)) |
879 |
> |
dudy = dudy + pref*3.0d0*ri4 & |
880 |
> |
*(a1*yhat-ct_i*uz_j(2)-ct_j*uz_i(2)) - & |
881 |
> |
pref*3.0d0*rcuti4*(a1*rcuti*d(2)-ct_i*uz_j(2)-ct_j*uz_i(2)) |
882 |
> |
dudz = dudz + pref*3.0d0*ri4 & |
883 |
> |
*(a1*zhat-ct_i*uz_j(3)-ct_j*uz_i(3)) - & |
884 |
> |
pref*3.0d0*rcuti4*(a1*rcuti*d(3)-ct_i*uz_j(3)-ct_j*uz_i(3)) |
885 |
> |
|
886 |
> |
duduz_i(1) = duduz_i(1) + pref*(ri3*(uz_j(1) - 3.0d0*ct_j*xhat) & |
887 |
> |
- rcuti3*(uz_j(1) - 3.0d0*ct_j*d(1)*rcuti)) |
888 |
> |
duduz_i(2) = duduz_i(2) + pref*(ri3*(uz_j(2) - 3.0d0*ct_j*yhat) & |
889 |
> |
- rcuti3*(uz_j(2) - 3.0d0*ct_j*d(2)*rcuti)) |
890 |
> |
duduz_i(3) = duduz_i(3) + pref*(ri3*(uz_j(3) - 3.0d0*ct_j*zhat) & |
891 |
> |
- rcuti3*(uz_j(3) - 3.0d0*ct_j*d(3)*rcuti)) |
892 |
> |
duduz_j(1) = duduz_j(1) + pref*(ri3*(uz_i(1) - 3.0d0*ct_i*xhat) & |
893 |
> |
- rcuti3*(uz_i(1) - 3.0d0*ct_i*d(1)*rcuti)) |
894 |
> |
duduz_j(2) = duduz_j(2) + pref*(ri3*(uz_i(2) - 3.0d0*ct_i*yhat) & |
895 |
> |
- rcuti3*(uz_i(2) - 3.0d0*ct_i*d(2)*rcuti)) |
896 |
> |
duduz_j(3) = duduz_j(3) + pref*(ri3*(uz_i(3) - 3.0d0*ct_i*zhat) & |
897 |
> |
- rcuti3*(uz_i(3) - 3.0d0*ct_i*d(3)*rcuti)) |
898 |
> |
else |
899 |
> |
|
900 |
> |
if (i_is_SplitDipole) then |
901 |
> |
if (j_is_SplitDipole) then |
902 |
> |
BigR = sqrt(r2 + 0.25_dp * d_i * d_i + 0.25_dp * d_j * d_j) |
903 |
> |
else |
904 |
> |
BigR = sqrt(r2 + 0.25_dp * d_i * d_i) |
905 |
> |
endif |
906 |
> |
ri = 1.0_dp / BigR |
907 |
> |
scale = rij * ri |
908 |
> |
else |
909 |
> |
if (j_is_SplitDipole) then |
910 |
> |
BigR = sqrt(r2 + 0.25_dp * d_j * d_j) |
911 |
> |
ri = 1.0_dp / BigR |
912 |
> |
scale = rij * ri |
913 |
> |
else |
914 |
> |
ri = riji |
915 |
> |
scale = 1.0_dp |
916 |
> |
endif |
917 |
> |
endif |
918 |
> |
|
919 |
> |
ct_ij = uz_i(1)*uz_j(1) + uz_i(2)*uz_j(2) + uz_i(3)*uz_j(3) |
920 |
> |
|
921 |
> |
ri2 = ri * ri |
922 |
> |
ri3 = ri2 * ri |
923 |
> |
ri4 = ri2 * ri2 |
924 |
> |
sc2 = scale * scale |
925 |
> |
|
926 |
> |
vterm = pref * ri3 * (ct_ij - 3.0d0 * ct_i * ct_j * sc2) |
927 |
> |
vpair = vpair + swi * vterm |
928 |
> |
epot = epot + vterm |
929 |
> |
|
930 |
> |
a1 = 5.0d0 * ct_i * ct_j * sc2 - ct_ij |
931 |
> |
|
932 |
> |
dudx = dudx + pref*3.0d0*ri4*scale & |
933 |
> |
*(a1*xhat-ct_i*uz_j(1)-ct_j*uz_i(1)) |
934 |
> |
dudy = dudy + pref*3.0d0*ri4*scale & |
935 |
> |
*(a1*yhat-ct_i*uz_j(2)-ct_j*uz_i(2)) |
936 |
> |
dudz = dudz + pref*3.0d0*ri4*scale & |
937 |
> |
*(a1*zhat-ct_i*uz_j(3)-ct_j*uz_i(3)) |
938 |
> |
|
939 |
> |
duduz_i(1) = duduz_i(1) + pref*ri3 & |
940 |
> |
*(uz_j(1) - 3.0d0*ct_j*xhat*sc2) |
941 |
> |
duduz_i(2) = duduz_i(2) + pref*ri3 & |
942 |
> |
*(uz_j(2) - 3.0d0*ct_j*yhat*sc2) |
943 |
> |
duduz_i(3) = duduz_i(3) + pref*ri3 & |
944 |
> |
*(uz_j(3) - 3.0d0*ct_j*zhat*sc2) |
945 |
> |
|
946 |
> |
duduz_j(1) = duduz_j(1) + pref*ri3 & |
947 |
> |
*(uz_i(1) - 3.0d0*ct_i*xhat*sc2) |
948 |
> |
duduz_j(2) = duduz_j(2) + pref*ri3 & |
949 |
> |
*(uz_i(2) - 3.0d0*ct_i*yhat*sc2) |
950 |
> |
duduz_j(3) = duduz_j(3) + pref*ri3 & |
951 |
> |
*(uz_i(3) - 3.0d0*ct_i*zhat*sc2) |
952 |
> |
endif |
953 |
|
endif |
700 |
– |
|
954 |
|
endif |
955 |
|
|
956 |
|
if (i_is_Quadrupole) then |
963 |
|
cy2 = cy_i * cy_i |
964 |
|
cz2 = cz_i * cz_i |
965 |
|
|
966 |
< |
pref = pre14 * q_j / 3.0_dp |
714 |
< |
vterm = pref * ri3 * (qxx_i * (3.0_dp*cx2 - 1.0_dp) + & |
715 |
< |
qyy_i * (3.0_dp*cy2 - 1.0_dp) + & |
716 |
< |
qzz_i * (3.0_dp*cz2 - 1.0_dp)) |
717 |
< |
vpair = vpair + vterm |
718 |
< |
epot = epot + sw * vterm |
966 |
> |
pref = sw * pre14 * q_j / 3.0_dp |
967 |
|
|
968 |
< |
dudx = dudx - 5.0_dp*sw*vterm*riji*xhat + pref * sw * ri4 * ( & |
969 |
< |
qxx_i*(6.0_dp*cx_i*ux_i(1) - 2.0_dp*xhat) + & |
970 |
< |
qyy_i*(6.0_dp*cy_i*uy_i(1) - 2.0_dp*xhat) + & |
971 |
< |
qzz_i*(6.0_dp*cz_i*uz_i(1) - 2.0_dp*xhat) ) |
972 |
< |
dudy = dudy - 5.0_dp*sw*vterm*riji*yhat + pref * sw * ri4 * ( & |
973 |
< |
qxx_i*(6.0_dp*cx_i*ux_i(2) - 2.0_dp*yhat) + & |
974 |
< |
qyy_i*(6.0_dp*cy_i*uy_i(2) - 2.0_dp*yhat) + & |
975 |
< |
qzz_i*(6.0_dp*cz_i*uz_i(2) - 2.0_dp*yhat) ) |
976 |
< |
dudz = dudz - 5.0_dp*sw*vterm*riji*zhat + pref * sw * ri4 * ( & |
977 |
< |
qxx_i*(6.0_dp*cx_i*ux_i(3) - 2.0_dp*zhat) + & |
978 |
< |
qyy_i*(6.0_dp*cy_i*uy_i(3) - 2.0_dp*zhat) + & |
979 |
< |
qzz_i*(6.0_dp*cz_i*uz_i(3) - 2.0_dp*zhat) ) |
968 |
> |
if (summationMethod .eq. 1) then |
969 |
> |
vterm1 = pref * ri3*( qxx_i * (3.0_dp*cx2 - 1.0_dp) + & |
970 |
> |
qyy_i * (3.0_dp*cy2 - 1.0_dp) + & |
971 |
> |
qzz_i * (3.0_dp*cz2 - 1.0_dp) ) |
972 |
> |
vterm2 = pref * rcuti3*( qxx_i * (3.0_dp*cx2 - 1.0_dp) + & |
973 |
> |
qyy_i * (3.0_dp*cy2 - 1.0_dp) + & |
974 |
> |
qzz_i * (3.0_dp*cz2 - 1.0_dp) ) |
975 |
> |
vpair = vpair + swi * ( vterm1 - vterm2 ) |
976 |
> |
epot = epot + ( vterm1 - vterm2 ) |
977 |
> |
|
978 |
> |
dudx = dudx - (5.0_dp*(vterm1*riji*xhat - vterm2*rcuti2*d(1))) + & |
979 |
> |
pref * ( (ri4 - rcuti4)*(qxx_i*(6.0_dp*cx_i*ux_i(1)) - & |
980 |
> |
qxx_i*2.0_dp*(xhat - rcuti*d(1))) + & |
981 |
> |
(ri4 - rcuti4)*(qyy_i*(6.0_dp*cy_i*uy_i(1)) - & |
982 |
> |
qyy_i*2.0_dp*(xhat - rcuti*d(1))) + & |
983 |
> |
(ri4 - rcuti4)*(qzz_i*(6.0_dp*cz_i*uz_i(1)) - & |
984 |
> |
qzz_i*2.0_dp*(xhat - rcuti*d(1))) ) |
985 |
> |
dudy = dudy - (5.0_dp*(vterm1*riji*yhat - vterm2*rcuti2*d(2))) + & |
986 |
> |
pref * ( (ri4 - rcuti4)*(qxx_i*(6.0_dp*cx_i*ux_i(2)) - & |
987 |
> |
qxx_i*2.0_dp*(yhat - rcuti*d(2))) + & |
988 |
> |
(ri4 - rcuti4)*(qyy_i*(6.0_dp*cy_i*uy_i(2)) - & |
989 |
> |
qyy_i*2.0_dp*(yhat - rcuti*d(2))) + & |
990 |
> |
(ri4 - rcuti4)*(qzz_i*(6.0_dp*cz_i*uz_i(2)) - & |
991 |
> |
qzz_i*2.0_dp*(yhat - rcuti*d(2))) ) |
992 |
> |
dudz = dudz - (5.0_dp*(vterm1*riji*zhat - vterm2*rcuti2*d(3))) + & |
993 |
> |
pref * ( (ri4 - rcuti4)*(qxx_i*(6.0_dp*cx_i*ux_i(3)) - & |
994 |
> |
qxx_i*2.0_dp*(zhat - rcuti*d(3))) + & |
995 |
> |
(ri4 - rcuti4)*(qyy_i*(6.0_dp*cy_i*uy_i(3)) - & |
996 |
> |
qyy_i*2.0_dp*(zhat - rcuti*d(3))) + & |
997 |
> |
(ri4 - rcuti4)*(qzz_i*(6.0_dp*cz_i*uz_i(3)) - & |
998 |
> |
qzz_i*2.0_dp*(zhat - rcuti*d(3))) ) |
999 |
> |
|
1000 |
> |
dudux_i(1) = dudux_i(1) + pref * (ri3*(qxx_i*6.0_dp*cx_i*xhat) - & |
1001 |
> |
rcuti4*(qxx_i*6.0_dp*cx_i*d(1))) |
1002 |
> |
dudux_i(2) = dudux_i(2) + pref * (ri3*(qxx_i*6.0_dp*cx_i*yhat) - & |
1003 |
> |
rcuti4*(qxx_i*6.0_dp*cx_i*d(2))) |
1004 |
> |
dudux_i(3) = dudux_i(3) + pref * (ri3*(qxx_i*6.0_dp*cx_i*zhat) - & |
1005 |
> |
rcuti4*(qxx_i*6.0_dp*cx_i*d(3))) |
1006 |
> |
|
1007 |
> |
duduy_i(1) = duduy_i(1) + pref * (ri3*(qyy_i*6.0_dp*cy_i*xhat) - & |
1008 |
> |
rcuti4*(qyy_i*6.0_dp*cx_i*d(1))) |
1009 |
> |
duduy_i(2) = duduy_i(2) + pref * (ri3*(qyy_i*6.0_dp*cy_i*yhat) - & |
1010 |
> |
rcuti4*(qyy_i*6.0_dp*cx_i*d(2))) |
1011 |
> |
duduy_i(3) = duduy_i(3) + pref * (ri3*(qyy_i*6.0_dp*cy_i*zhat) - & |
1012 |
> |
rcuti4*(qyy_i*6.0_dp*cx_i*d(3))) |
1013 |
> |
|
1014 |
> |
duduz_i(1) = duduz_i(1) + pref * (ri3*(qzz_i*6.0_dp*cz_i*xhat) - & |
1015 |
> |
rcuti4*(qzz_i*6.0_dp*cx_i*d(1))) |
1016 |
> |
duduz_i(2) = duduz_i(2) + pref * (ri3*(qzz_i*6.0_dp*cz_i*yhat) - & |
1017 |
> |
rcuti4*(qzz_i*6.0_dp*cx_i*d(2))) |
1018 |
> |
duduz_i(3) = duduz_i(3) + pref * (ri3*(qzz_i*6.0_dp*cz_i*zhat) - & |
1019 |
> |
rcuti4*(qzz_i*6.0_dp*cx_i*d(3))) |
1020 |
|
|
1021 |
< |
dudux_i(1) = dudux_i(1) + pref * sw * ri3 * (qxx_i*6.0_dp*cx_i*xhat) |
1022 |
< |
dudux_i(2) = dudux_i(2) + pref * sw * ri3 * (qxx_i*6.0_dp*cx_i*yhat) |
1023 |
< |
dudux_i(3) = dudux_i(3) + pref * sw * ri3 * (qxx_i*6.0_dp*cx_i*zhat) |
1024 |
< |
|
1025 |
< |
duduy_i(1) = duduy_i(1) + pref * sw * ri3 * (qyy_i*6.0_dp*cy_i*xhat) |
1026 |
< |
duduy_i(2) = duduy_i(2) + pref * sw * ri3 * (qyy_i*6.0_dp*cy_i*yhat) |
1027 |
< |
duduy_i(3) = duduy_i(3) + pref * sw * ri3 * (qyy_i*6.0_dp*cy_i*zhat) |
1028 |
< |
|
1029 |
< |
duduz_i(1) = duduz_i(1) + pref * sw * ri3 * (qzz_i*6.0_dp*cz_i*xhat) |
1030 |
< |
duduz_i(2) = duduz_i(2) + pref * sw * ri3 * (qzz_i*6.0_dp*cz_i*yhat) |
1031 |
< |
duduz_i(3) = duduz_i(3) + pref * sw * ri3 * (qzz_i*6.0_dp*cz_i*zhat) |
1021 |
> |
else |
1022 |
> |
vterm = pref * ri3 * (qxx_i * (3.0_dp*cx2 - 1.0_dp) + & |
1023 |
> |
qyy_i * (3.0_dp*cy2 - 1.0_dp) + & |
1024 |
> |
qzz_i * (3.0_dp*cz2 - 1.0_dp)) |
1025 |
> |
vpair = vpair + swi * vterm |
1026 |
> |
epot = epot + vterm |
1027 |
> |
|
1028 |
> |
dudx = dudx - 5.0_dp*vterm*riji*xhat + pref * ri4 * ( & |
1029 |
> |
qxx_i*(6.0_dp*cx_i*ux_i(1) - 2.0_dp*xhat) + & |
1030 |
> |
qyy_i*(6.0_dp*cy_i*uy_i(1) - 2.0_dp*xhat) + & |
1031 |
> |
qzz_i*(6.0_dp*cz_i*uz_i(1) - 2.0_dp*xhat) ) |
1032 |
> |
dudy = dudy - 5.0_dp*vterm*riji*yhat + pref * ri4 * ( & |
1033 |
> |
qxx_i*(6.0_dp*cx_i*ux_i(2) - 2.0_dp*yhat) + & |
1034 |
> |
qyy_i*(6.0_dp*cy_i*uy_i(2) - 2.0_dp*yhat) + & |
1035 |
> |
qzz_i*(6.0_dp*cz_i*uz_i(2) - 2.0_dp*yhat) ) |
1036 |
> |
dudz = dudz - 5.0_dp*vterm*riji*zhat + pref * ri4 * ( & |
1037 |
> |
qxx_i*(6.0_dp*cx_i*ux_i(3) - 2.0_dp*zhat) + & |
1038 |
> |
qyy_i*(6.0_dp*cy_i*uy_i(3) - 2.0_dp*zhat) + & |
1039 |
> |
qzz_i*(6.0_dp*cz_i*uz_i(3) - 2.0_dp*zhat) ) |
1040 |
> |
|
1041 |
> |
dudux_i(1) = dudux_i(1) + pref * ri3*(qxx_i*6.0_dp*cx_i*xhat) |
1042 |
> |
dudux_i(2) = dudux_i(2) + pref * ri3*(qxx_i*6.0_dp*cx_i*yhat) |
1043 |
> |
dudux_i(3) = dudux_i(3) + pref * ri3*(qxx_i*6.0_dp*cx_i*zhat) |
1044 |
> |
|
1045 |
> |
duduy_i(1) = duduy_i(1) + pref * ri3*(qyy_i*6.0_dp*cy_i*xhat) |
1046 |
> |
duduy_i(2) = duduy_i(2) + pref * ri3*(qyy_i*6.0_dp*cy_i*yhat) |
1047 |
> |
duduy_i(3) = duduy_i(3) + pref * ri3*(qyy_i*6.0_dp*cy_i*zhat) |
1048 |
> |
|
1049 |
> |
duduz_i(1) = duduz_i(1) + pref * ri3*(qzz_i*6.0_dp*cz_i*xhat) |
1050 |
> |
duduz_i(2) = duduz_i(2) + pref * ri3*(qzz_i*6.0_dp*cz_i*yhat) |
1051 |
> |
duduz_i(3) = duduz_i(3) + pref * ri3*(qzz_i*6.0_dp*cz_i*zhat) |
1052 |
> |
endif |
1053 |
|
endif |
1054 |
|
endif |
1055 |
|
|