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 |
+ |
real(kind=dp), save :: alphaPi = 0.0_dp |
91 |
+ |
real(kind=dp), save :: invRootPi = 0.0_dp |
92 |
+ |
|
93 |
+ |
#ifdef __IFC |
94 |
+ |
! error function for ifc version > 7. |
95 |
+ |
double precision, external :: derfc |
96 |
+ |
#endif |
97 |
+ |
|
98 |
+ |
public :: setElectrostaticSummationMethod |
99 |
+ |
public :: setElectrostaticCutoffRadius |
100 |
+ |
public :: setDampedWolfAlpha |
101 |
+ |
public :: setReactionFieldDielectric |
102 |
|
public :: newElectrostaticType |
103 |
|
public :: setCharge |
104 |
|
public :: setDipoleMoment |
126 |
|
type(Electrostatic), dimension(:), allocatable :: ElectrostaticMap |
127 |
|
|
128 |
|
contains |
129 |
+ |
|
130 |
+ |
subroutine setElectrostaticSummationMethod(the_ESM) |
131 |
+ |
integer, intent(in) :: the_ESM |
132 |
+ |
|
133 |
+ |
if ((the_ESM .le. 0) .or. (the_ESM .gt. REACTION_FIELD)) then |
134 |
+ |
call handleError("setElectrostaticSummationMethod", "Unsupported Summation Method") |
135 |
+ |
endif |
136 |
+ |
|
137 |
+ |
summationMethod = the_ESM |
138 |
+ |
|
139 |
+ |
end subroutine setElectrostaticSummationMethod |
140 |
+ |
|
141 |
+ |
subroutine setElectrostaticCutoffRadius(thisRcut) |
142 |
+ |
real(kind=dp), intent(in) :: thisRcut |
143 |
+ |
defaultCutoff = thisRcut |
144 |
+ |
haveDefaultCutoff = .true. |
145 |
+ |
end subroutine setElectrostaticCutoffRadius |
146 |
|
|
147 |
+ |
subroutine setDampedWolfAlpha(thisAlpha) |
148 |
+ |
real(kind=dp), intent(in) :: thisAlpha |
149 |
+ |
dampingAlpha = thisAlpha |
150 |
+ |
haveDampingAlpha = .true. |
151 |
+ |
end subroutine setDampedWolfAlpha |
152 |
+ |
|
153 |
+ |
subroutine setReactionFieldDielectric(thisDielectric) |
154 |
+ |
real(kind=dp), intent(in) :: thisDielectric |
155 |
+ |
dielectric = thisDielectric |
156 |
+ |
haveDielectric = .true. |
157 |
+ |
end subroutine setReactionFieldDielectric |
158 |
+ |
|
159 |
|
subroutine newElectrostaticType(c_ident, is_Charge, is_Dipole, & |
160 |
|
is_SplitDipole, is_Quadrupole, is_Tap, status) |
161 |
|
|
365 |
|
|
366 |
|
dm = ElectrostaticMap(atid)%dipole_moment |
367 |
|
end function getDipoleMoment |
368 |
+ |
|
369 |
+ |
subroutine checkSummationMethod() |
370 |
+ |
|
371 |
+ |
if (.not.haveDefaultCutoff) then |
372 |
+ |
call handleError("checkSummationMethod", "no Default Cutoff set!") |
373 |
+ |
endif |
374 |
+ |
|
375 |
+ |
rcuti = 1.0d0 / defaultCutoff |
376 |
+ |
rcuti2 = rcuti*rcuti |
377 |
+ |
rcuti3 = rcuti2*rcuti |
378 |
+ |
rcuti4 = rcuti2*rcuti2 |
379 |
+ |
|
380 |
+ |
if (summationMethod .eq. DAMPED_WOLF) then |
381 |
+ |
if (.not.haveDWAconstants) then |
382 |
+ |
|
383 |
+ |
if (.not.haveDampingAlpha) then |
384 |
+ |
call handleError("checkSummationMethod", "no Damping Alpha set!") |
385 |
+ |
endif |
386 |
+ |
|
387 |
+ |
if (.not.haveDefaultCutoff) then |
388 |
+ |
call handleError("checkSummationMethod", "no Default Cutoff set!") |
389 |
+ |
endif |
390 |
+ |
|
391 |
+ |
constEXP = exp(-dampingAlpha*dampingAlpha*defaultCutoff*defaultCutoff) |
392 |
+ |
constERFC = derfc(dampingAlpha*defaultCutoff) |
393 |
+ |
invRootPi = 0.56418958354775628695d0 |
394 |
+ |
alphaPi = 2*dampingAlpha*invRootPi |
395 |
+ |
|
396 |
+ |
haveDWAconstants = .true. |
397 |
+ |
endif |
398 |
+ |
endif |
399 |
+ |
|
400 |
+ |
if (summationMethod .eq. REACTION_FIELD) then |
401 |
+ |
if (.not.haveDielectric) then |
402 |
+ |
call handleError("checkSummationMethod", "no reaction field Dielectric set!") |
403 |
+ |
endif |
404 |
+ |
endif |
405 |
|
|
406 |
+ |
summationMethodChecked = .true. |
407 |
+ |
end subroutine checkSummationMethod |
408 |
+ |
|
409 |
+ |
|
410 |
+ |
|
411 |
|
subroutine doElectrostaticPair(atom1, atom2, d, rij, r2, sw, & |
412 |
< |
vpair, fpair, pot, eFrame, f, t, do_pot, corrMethod) |
412 |
> |
vpair, fpair, pot, eFrame, f, t, do_pot) |
413 |
|
|
414 |
|
logical, intent(in) :: do_pot |
415 |
|
|
416 |
|
integer, intent(in) :: atom1, atom2 |
417 |
|
integer :: localError |
316 |
– |
integer, intent(in) :: corrMethod |
418 |
|
|
419 |
|
real(kind=dp), intent(in) :: rij, r2, sw |
420 |
|
real(kind=dp), intent(in), dimension(3) :: d |
434 |
|
logical :: i_is_Charge, i_is_Dipole, i_is_SplitDipole, i_is_Quadrupole |
435 |
|
logical :: j_is_Charge, j_is_Dipole, j_is_SplitDipole, j_is_Quadrupole |
436 |
|
logical :: i_is_Tap, j_is_Tap |
336 |
– |
logical :: use_damped_wolf, use_undamped_wolf |
437 |
|
integer :: me1, me2, id1, id2 |
438 |
|
real (kind=dp) :: q_i, q_j, mu_i, mu_j, d_i, d_j |
439 |
|
real (kind=dp) :: qxx_i, qyy_i, qzz_i |
443 |
|
real (kind=dp) :: cx2, cy2, cz2 |
444 |
|
real (kind=dp) :: ct_i, ct_j, ct_ij, a1 |
445 |
|
real (kind=dp) :: riji, ri, ri2, ri3, ri4 |
446 |
< |
real (kind=dp) :: pref, vterm, epot, dudr |
446 |
> |
real (kind=dp) :: pref, vterm, epot, dudr, vterm1, vterm2 |
447 |
|
real (kind=dp) :: xhat, yhat, zhat |
448 |
|
real (kind=dp) :: dudx, dudy, dudz |
449 |
< |
real (kind=dp) :: scale, sc2, bigR, switcher, dswitcher |
449 |
> |
real (kind=dp) :: scale, sc2, bigR |
450 |
> |
real (kind=dp) :: varERFC, varEXP |
451 |
|
|
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 |
– |
|
452 |
|
if (.not.allocated(ElectrostaticMap)) then |
453 |
|
call handleError("electrostatic", "no ElectrostaticMap was present before first call of do_electrostatic_pair!") |
454 |
|
return |
455 |
|
end if |
456 |
|
|
457 |
+ |
if (.not.summationMethodChecked) then |
458 |
+ |
call checkSummationMethod() |
459 |
+ |
|
460 |
+ |
endif |
461 |
+ |
|
462 |
+ |
|
463 |
|
#ifdef IS_MPI |
464 |
|
me1 = atid_Row(atom1) |
465 |
|
me2 = atid_Col(atom2) |
594 |
|
cz_j = uz_j(1)*xhat + uz_j(2)*yhat + uz_j(3)*zhat |
595 |
|
endif |
596 |
|
|
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 |
– |
|
597 |
|
epot = 0.0_dp |
598 |
|
dudx = 0.0_dp |
599 |
|
dudy = 0.0_dp |
611 |
|
|
612 |
|
if (j_is_Charge) then |
613 |
|
|
614 |
< |
vterm = pre11 * q_i * q_j * riji |
524 |
< |
vpair = vpair + vterm |
525 |
< |
epot = epot + sw*vterm |
614 |
> |
if (summationMethod .eq. UNDAMPED_WOLF) then |
615 |
|
|
616 |
< |
dudr = - sw * vterm * riji |
616 |
> |
vterm = pre11 * q_i * q_j * (riji - rcuti) |
617 |
> |
vpair = vpair + vterm |
618 |
> |
epot = epot + sw*vterm |
619 |
> |
|
620 |
> |
dudr = -sw*pre11*q_i*q_j * (riji*riji*riji - rcuti2*rcuti) |
621 |
> |
|
622 |
> |
dudx = dudx + dudr * d(1) |
623 |
> |
dudy = dudy + dudr * d(2) |
624 |
> |
dudz = dudz + dudr * d(3) |
625 |
|
|
626 |
< |
dudx = dudx + dudr * xhat |
530 |
< |
dudy = dudy + dudr * yhat |
531 |
< |
dudz = dudz + dudr * zhat |
626 |
> |
elseif (summationMethod .eq. DAMPED_WOLF) then |
627 |
|
|
628 |
+ |
varERFC = derfc(dampingAlpha*rij) |
629 |
+ |
varEXP = exp(-dampingAlpha*dampingAlpha*rij*rij) |
630 |
+ |
vterm = pre11 * q_i * q_j * (varERFC*riji - constERFC*rcuti) |
631 |
+ |
vpair = vpair + vterm |
632 |
+ |
epot = epot + sw*vterm |
633 |
+ |
|
634 |
+ |
dudr = -sw*pre11*q_i*q_j * ( riji*(varERFC*riji*riji & |
635 |
+ |
+ alphaPi*varEXP) & |
636 |
+ |
- rcuti*(constERFC*rcuti2 & |
637 |
+ |
+ alphaPi*constEXP) ) |
638 |
+ |
|
639 |
+ |
dudx = dudx + dudr * d(1) |
640 |
+ |
dudy = dudy + dudr * d(2) |
641 |
+ |
dudz = dudz + dudr * d(3) |
642 |
+ |
|
643 |
+ |
else |
644 |
+ |
|
645 |
+ |
vterm = pre11 * q_i * q_j * riji |
646 |
+ |
vpair = vpair + vterm |
647 |
+ |
epot = epot + sw*vterm |
648 |
+ |
|
649 |
+ |
dudr = - sw * vterm * riji |
650 |
+ |
|
651 |
+ |
dudx = dudx + dudr * xhat |
652 |
+ |
dudy = dudy + dudr * yhat |
653 |
+ |
dudz = dudz + dudr * zhat |
654 |
+ |
|
655 |
+ |
endif |
656 |
+ |
|
657 |
|
endif |
658 |
|
|
659 |
|
if (j_is_Dipole) then |
660 |
|
|
661 |
< |
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 |
661 |
> |
pref = pre12 * q_i * mu_j |
662 |
|
|
663 |
< |
ri2 = ri * ri |
664 |
< |
ri3 = ri2 * ri |
665 |
< |
sc2 = scale * scale |
663 |
> |
if (summationMethod .eq. UNDAMPED_WOLF) then |
664 |
> |
ri2 = riji * riji |
665 |
> |
ri3 = ri2 * riji |
666 |
|
|
667 |
< |
pref = pre12 * q_i * mu_j |
668 |
< |
vterm = - pref * ct_j * ri2 * scale |
669 |
< |
vpair = vpair + vterm |
670 |
< |
epot = epot + sw * vterm |
667 |
> |
pref = pre12 * q_i * mu_j |
668 |
> |
vterm = - pref * ct_j * (ri2 - rcuti2) |
669 |
> |
vpair = vpair + vterm |
670 |
> |
epot = epot + sw*vterm |
671 |
> |
|
672 |
> |
!! this has a + sign in the () because the rij vector is |
673 |
> |
!! r_j - r_i and the charge-dipole potential takes the origin |
674 |
> |
!! as the point dipole, which is atom j in this case. |
675 |
> |
|
676 |
> |
dudx = dudx - sw*pref * ( ri3*( uz_j(1) - 3.0d0*ct_j*xhat) & |
677 |
> |
- rcuti3*( uz_j(1) - 3.0d0*ct_j*d(1)*rcuti ) ) |
678 |
> |
dudy = dudy - sw*pref * ( ri3*( uz_j(2) - 3.0d0*ct_j*yhat) & |
679 |
> |
- rcuti3*( uz_j(2) - 3.0d0*ct_j*d(2)*rcuti ) ) |
680 |
> |
dudz = dudz - sw*pref * ( ri3*( uz_j(3) - 3.0d0*ct_j*zhat) & |
681 |
> |
- rcuti3*( uz_j(3) - 3.0d0*ct_j*d(3)*rcuti ) ) |
682 |
> |
|
683 |
> |
duduz_j(1) = duduz_j(1) - sw*pref*( ri2*xhat - d(1)*rcuti3 ) |
684 |
> |
duduz_j(2) = duduz_j(2) - sw*pref*( ri2*yhat - d(2)*rcuti3 ) |
685 |
> |
duduz_j(3) = duduz_j(3) - sw*pref*( ri2*zhat - d(3)*rcuti3 ) |
686 |
|
|
687 |
< |
!! this has a + sign in the () because the rij vector is |
688 |
< |
!! r_j - r_i and the charge-dipole potential takes the origin |
689 |
< |
!! as the point dipole, which is atom j in this case. |
687 |
> |
else |
688 |
> |
if (j_is_SplitDipole) then |
689 |
> |
BigR = sqrt(r2 + 0.25_dp * d_j * d_j) |
690 |
> |
ri = 1.0_dp / BigR |
691 |
> |
scale = rij * ri |
692 |
> |
else |
693 |
> |
ri = riji |
694 |
> |
scale = 1.0_dp |
695 |
> |
endif |
696 |
> |
|
697 |
> |
ri2 = ri * ri |
698 |
> |
ri3 = ri2 * ri |
699 |
> |
sc2 = scale * scale |
700 |
|
|
701 |
< |
dudx = dudx - pref * sw * ri3 * ( uz_j(1) - 3.0d0*ct_j*xhat*sc2) |
702 |
< |
dudy = dudy - pref * sw * ri3 * ( uz_j(2) - 3.0d0*ct_j*yhat*sc2) |
703 |
< |
dudz = dudz - pref * sw * ri3 * ( uz_j(3) - 3.0d0*ct_j*zhat*sc2) |
701 |
> |
pref = pre12 * q_i * mu_j |
702 |
> |
vterm = - pref * ct_j * ri2 * scale |
703 |
> |
vpair = vpair + vterm |
704 |
> |
epot = epot + sw*vterm |
705 |
> |
|
706 |
> |
!! this has a + sign in the () because the rij vector is |
707 |
> |
!! r_j - r_i and the charge-dipole potential takes the origin |
708 |
> |
!! as the point dipole, which is atom j in this case. |
709 |
> |
|
710 |
> |
dudx = dudx - sw*pref * ri3 * ( uz_j(1) - 3.0d0*ct_j*xhat*sc2) |
711 |
> |
dudy = dudy - sw*pref * ri3 * ( uz_j(2) - 3.0d0*ct_j*yhat*sc2) |
712 |
> |
dudz = dudz - sw*pref * ri3 * ( uz_j(3) - 3.0d0*ct_j*zhat*sc2) |
713 |
> |
|
714 |
> |
duduz_j(1) = duduz_j(1) - sw*pref * ri2 * xhat * scale |
715 |
> |
duduz_j(2) = duduz_j(2) - sw*pref * ri2 * yhat * scale |
716 |
> |
duduz_j(3) = duduz_j(3) - sw*pref * ri2 * zhat * scale |
717 |
|
|
718 |
< |
duduz_j(1) = duduz_j(1) - pref * sw * ri2 * xhat * scale |
564 |
< |
duduz_j(2) = duduz_j(2) - pref * sw * ri2 * yhat * scale |
565 |
< |
duduz_j(3) = duduz_j(3) - pref * sw * ri2 * zhat * scale |
566 |
< |
|
718 |
> |
endif |
719 |
|
endif |
720 |
|
|
721 |
|
if (j_is_Quadrupole) then |
726 |
|
cy2 = cy_j * cy_j |
727 |
|
cz2 = cz_j * cz_j |
728 |
|
|
729 |
< |
|
730 |
< |
pref = pre14 * q_i / 3.0_dp |
731 |
< |
vterm = pref * ri3 * (qxx_j * (3.0_dp*cx2 - 1.0_dp) + & |
732 |
< |
qyy_j * (3.0_dp*cy2 - 1.0_dp) + & |
733 |
< |
qzz_j * (3.0_dp*cz2 - 1.0_dp)) |
734 |
< |
vpair = vpair + vterm |
735 |
< |
epot = epot + sw * vterm |
736 |
< |
|
737 |
< |
dudx = dudx - 5.0_dp*sw*vterm*riji*xhat + pref * sw * ri4 * ( & |
738 |
< |
qxx_j*(6.0_dp*cx_j*ux_j(1) - 2.0_dp*xhat) + & |
739 |
< |
qyy_j*(6.0_dp*cy_j*uy_j(1) - 2.0_dp*xhat) + & |
740 |
< |
qzz_j*(6.0_dp*cz_j*uz_j(1) - 2.0_dp*xhat) ) |
741 |
< |
dudy = dudy - 5.0_dp*sw*vterm*riji*yhat + pref * sw * ri4 * ( & |
742 |
< |
qxx_j*(6.0_dp*cx_j*ux_j(2) - 2.0_dp*yhat) + & |
743 |
< |
qyy_j*(6.0_dp*cy_j*uy_j(2) - 2.0_dp*yhat) + & |
744 |
< |
qzz_j*(6.0_dp*cz_j*uz_j(2) - 2.0_dp*yhat) ) |
745 |
< |
dudz = dudz - 5.0_dp*sw*vterm*riji*zhat + pref * sw * ri4 * ( & |
746 |
< |
qxx_j*(6.0_dp*cx_j*ux_j(3) - 2.0_dp*zhat) + & |
747 |
< |
qyy_j*(6.0_dp*cy_j*uy_j(3) - 2.0_dp*zhat) + & |
748 |
< |
qzz_j*(6.0_dp*cz_j*uz_j(3) - 2.0_dp*zhat) ) |
749 |
< |
|
750 |
< |
dudux_j(1) = dudux_j(1) + pref * sw * ri3 * (qxx_j*6.0_dp*cx_j*xhat) |
751 |
< |
dudux_j(2) = dudux_j(2) + pref * sw * ri3 * (qxx_j*6.0_dp*cx_j*yhat) |
752 |
< |
dudux_j(3) = dudux_j(3) + pref * sw * ri3 * (qxx_j*6.0_dp*cx_j*zhat) |
753 |
< |
|
754 |
< |
duduy_j(1) = duduy_j(1) + pref * sw * ri3 * (qyy_j*6.0_dp*cy_j*xhat) |
755 |
< |
duduy_j(2) = duduy_j(2) + pref * sw * ri3 * (qyy_j*6.0_dp*cy_j*yhat) |
756 |
< |
duduy_j(3) = duduy_j(3) + pref * sw * ri3 * (qyy_j*6.0_dp*cy_j*zhat) |
757 |
< |
|
758 |
< |
duduz_j(1) = duduz_j(1) + pref * sw * ri3 * (qzz_j*6.0_dp*cz_j*xhat) |
759 |
< |
duduz_j(2) = duduz_j(2) + pref * sw * ri3 * (qzz_j*6.0_dp*cz_j*yhat) |
760 |
< |
duduz_j(3) = duduz_j(3) + pref * sw * ri3 * (qzz_j*6.0_dp*cz_j*zhat) |
729 |
> |
if (summationMethod .eq. UNDAMPED_WOLF) then |
730 |
> |
pref = pre14 * q_i / 3.0_dp |
731 |
> |
vterm1 = pref * ri3*( qxx_j * (3.0_dp*cx2 - 1.0_dp) + & |
732 |
> |
qyy_j * (3.0_dp*cy2 - 1.0_dp) + & |
733 |
> |
qzz_j * (3.0_dp*cz2 - 1.0_dp) ) |
734 |
> |
vterm2 = pref * rcuti3*( qxx_j * (3.0_dp*cx2 - 1.0_dp) + & |
735 |
> |
qyy_j * (3.0_dp*cy2 - 1.0_dp) + & |
736 |
> |
qzz_j * (3.0_dp*cz2 - 1.0_dp) ) |
737 |
> |
vpair = vpair + ( vterm1 - vterm2 ) |
738 |
> |
epot = epot + sw*( vterm1 - vterm2 ) |
739 |
> |
|
740 |
> |
dudx = dudx - (5.0_dp * & |
741 |
> |
(vterm1*riji*xhat - vterm2*rcuti2*d(1))) + sw*pref * ( & |
742 |
> |
(ri4 - rcuti4)*(qxx_j*(6.0_dp*cx_j*ux_j(1)) - & |
743 |
> |
qxx_j*2.0_dp*(xhat - rcuti*d(1))) + & |
744 |
> |
(ri4 - rcuti4)*(qyy_j*(6.0_dp*cy_j*uy_j(1)) - & |
745 |
> |
qyy_j*2.0_dp*(xhat - rcuti*d(1))) + & |
746 |
> |
(ri4 - rcuti4)*(qzz_j*(6.0_dp*cz_j*uz_j(1)) - & |
747 |
> |
qzz_j*2.0_dp*(xhat - rcuti*d(1))) ) |
748 |
> |
dudy = dudy - (5.0_dp * & |
749 |
> |
(vterm1*riji*yhat - vterm2*rcuti2*d(2))) + sw*pref * ( & |
750 |
> |
(ri4 - rcuti4)*(qxx_j*(6.0_dp*cx_j*ux_j(2)) - & |
751 |
> |
qxx_j*2.0_dp*(yhat - rcuti*d(2))) + & |
752 |
> |
(ri4 - rcuti4)*(qyy_j*(6.0_dp*cy_j*uy_j(2)) - & |
753 |
> |
qyy_j*2.0_dp*(yhat - rcuti*d(2))) + & |
754 |
> |
(ri4 - rcuti4)*(qzz_j*(6.0_dp*cz_j*uz_j(2)) - & |
755 |
> |
qzz_j*2.0_dp*(yhat - rcuti*d(2))) ) |
756 |
> |
dudz = dudz - (5.0_dp * & |
757 |
> |
(vterm1*riji*zhat - vterm2*rcuti2*d(3))) + sw*pref * ( & |
758 |
> |
(ri4 - rcuti4)*(qxx_j*(6.0_dp*cx_j*ux_j(3)) - & |
759 |
> |
qxx_j*2.0_dp*(zhat - rcuti*d(3))) + & |
760 |
> |
(ri4 - rcuti4)*(qyy_j*(6.0_dp*cy_j*uy_j(3)) - & |
761 |
> |
qyy_j*2.0_dp*(zhat - rcuti*d(3))) + & |
762 |
> |
(ri4 - rcuti4)*(qzz_j*(6.0_dp*cz_j*uz_j(3)) - & |
763 |
> |
qzz_j*2.0_dp*(zhat - rcuti*d(3))) ) |
764 |
> |
|
765 |
> |
dudux_j(1) = dudux_j(1) + sw*pref*(ri3*(qxx_j*6.0_dp*cx_j*xhat) -& |
766 |
> |
rcuti4*(qxx_j*6.0_dp*cx_j*d(1))) |
767 |
> |
dudux_j(2) = dudux_j(2) + sw*pref*(ri3*(qxx_j*6.0_dp*cx_j*yhat) -& |
768 |
> |
rcuti4*(qxx_j*6.0_dp*cx_j*d(2))) |
769 |
> |
dudux_j(3) = dudux_j(3) + sw*pref*(ri3*(qxx_j*6.0_dp*cx_j*zhat) -& |
770 |
> |
rcuti4*(qxx_j*6.0_dp*cx_j*d(3))) |
771 |
> |
|
772 |
> |
duduy_j(1) = duduy_j(1) + sw*pref*(ri3*(qyy_j*6.0_dp*cy_j*xhat) -& |
773 |
> |
rcuti4*(qyy_j*6.0_dp*cx_j*d(1))) |
774 |
> |
duduy_j(2) = duduy_j(2) + sw*pref*(ri3*(qyy_j*6.0_dp*cy_j*yhat) -& |
775 |
> |
rcuti4*(qyy_j*6.0_dp*cx_j*d(2))) |
776 |
> |
duduy_j(3) = duduy_j(3) + sw*pref*(ri3*(qyy_j*6.0_dp*cy_j*zhat) -& |
777 |
> |
rcuti4*(qyy_j*6.0_dp*cx_j*d(3))) |
778 |
> |
|
779 |
> |
duduz_j(1) = duduz_j(1) + sw*pref*(ri3*(qzz_j*6.0_dp*cz_j*xhat) -& |
780 |
> |
rcuti4*(qzz_j*6.0_dp*cx_j*d(1))) |
781 |
> |
duduz_j(2) = duduz_j(2) + sw*pref*(ri3*(qzz_j*6.0_dp*cz_j*yhat) -& |
782 |
> |
rcuti4*(qzz_j*6.0_dp*cx_j*d(2))) |
783 |
> |
duduz_j(3) = duduz_j(3) + sw*pref*(ri3*(qzz_j*6.0_dp*cz_j*zhat) -& |
784 |
> |
rcuti4*(qzz_j*6.0_dp*cx_j*d(3))) |
785 |
> |
|
786 |
> |
else |
787 |
> |
pref = pre14 * q_i / 3.0_dp |
788 |
> |
vterm = pref * ri3 * (qxx_j * (3.0_dp*cx2 - 1.0_dp) + & |
789 |
> |
qyy_j * (3.0_dp*cy2 - 1.0_dp) + & |
790 |
> |
qzz_j * (3.0_dp*cz2 - 1.0_dp)) |
791 |
> |
vpair = vpair + vterm |
792 |
> |
epot = epot + sw*vterm |
793 |
> |
|
794 |
> |
dudx = dudx - 5.0_dp*sw*vterm*riji*xhat + sw*pref * ri4 * ( & |
795 |
> |
qxx_j*(6.0_dp*cx_j*ux_j(1) - 2.0_dp*xhat) + & |
796 |
> |
qyy_j*(6.0_dp*cy_j*uy_j(1) - 2.0_dp*xhat) + & |
797 |
> |
qzz_j*(6.0_dp*cz_j*uz_j(1) - 2.0_dp*xhat) ) |
798 |
> |
dudy = dudy - 5.0_dp*sw*vterm*riji*yhat + sw*pref * ri4 * ( & |
799 |
> |
qxx_j*(6.0_dp*cx_j*ux_j(2) - 2.0_dp*yhat) + & |
800 |
> |
qyy_j*(6.0_dp*cy_j*uy_j(2) - 2.0_dp*yhat) + & |
801 |
> |
qzz_j*(6.0_dp*cz_j*uz_j(2) - 2.0_dp*yhat) ) |
802 |
> |
dudz = dudz - 5.0_dp*sw*vterm*riji*zhat + sw*pref * ri4 * ( & |
803 |
> |
qxx_j*(6.0_dp*cx_j*ux_j(3) - 2.0_dp*zhat) + & |
804 |
> |
qyy_j*(6.0_dp*cy_j*uy_j(3) - 2.0_dp*zhat) + & |
805 |
> |
qzz_j*(6.0_dp*cz_j*uz_j(3) - 2.0_dp*zhat) ) |
806 |
> |
|
807 |
> |
dudux_j(1) = dudux_j(1) + sw*pref * ri3*(qxx_j*6.0_dp*cx_j*xhat) |
808 |
> |
dudux_j(2) = dudux_j(2) + sw*pref * ri3*(qxx_j*6.0_dp*cx_j*yhat) |
809 |
> |
dudux_j(3) = dudux_j(3) + sw*pref * ri3*(qxx_j*6.0_dp*cx_j*zhat) |
810 |
> |
|
811 |
> |
duduy_j(1) = duduy_j(1) + sw*pref * ri3*(qyy_j*6.0_dp*cy_j*xhat) |
812 |
> |
duduy_j(2) = duduy_j(2) + sw*pref * ri3*(qyy_j*6.0_dp*cy_j*yhat) |
813 |
> |
duduy_j(3) = duduy_j(3) + sw*pref * ri3*(qyy_j*6.0_dp*cy_j*zhat) |
814 |
> |
|
815 |
> |
duduz_j(1) = duduz_j(1) + sw*pref * ri3*(qzz_j*6.0_dp*cz_j*xhat) |
816 |
> |
duduz_j(2) = duduz_j(2) + sw*pref * ri3*(qzz_j*6.0_dp*cz_j*yhat) |
817 |
> |
duduz_j(3) = duduz_j(3) + sw*pref * ri3*(qzz_j*6.0_dp*cz_j*zhat) |
818 |
> |
|
819 |
> |
endif |
820 |
|
endif |
610 |
– |
|
821 |
|
endif |
822 |
|
|
823 |
|
if (i_is_Dipole) then |
824 |
|
|
825 |
|
if (j_is_Charge) then |
826 |
< |
|
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 |
< |
|
826 |
> |
|
827 |
|
pref = pre12 * q_j * mu_i |
828 |
< |
vterm = pref * ct_i * ri2 * scale |
829 |
< |
vpair = vpair + vterm |
830 |
< |
epot = epot + sw * vterm |
828 |
> |
|
829 |
> |
if (summationMethod .eq. UNDAMPED_WOLF) then |
830 |
> |
ri2 = riji * riji |
831 |
> |
ri3 = ri2 * riji |
832 |
|
|
833 |
< |
dudx = dudx + pref * sw * ri3 * ( uz_i(1) - 3.0d0 * ct_i * xhat*sc2) |
834 |
< |
dudy = dudy + pref * sw * ri3 * ( uz_i(2) - 3.0d0 * ct_i * yhat*sc2) |
835 |
< |
dudz = dudz + pref * sw * ri3 * ( uz_i(3) - 3.0d0 * ct_i * zhat*sc2) |
833 |
> |
pref = pre12 * q_j * mu_i |
834 |
> |
vterm = pref * ct_i * (ri2 - rcuti2) |
835 |
> |
vpair = vpair + vterm |
836 |
> |
epot = epot + sw*vterm |
837 |
> |
|
838 |
> |
!! this has a + sign in the () because the rij vector is |
839 |
> |
!! r_j - r_i and the charge-dipole potential takes the origin |
840 |
> |
!! as the point dipole, which is atom j in this case. |
841 |
> |
|
842 |
> |
dudx = dudx + sw*pref * ( ri3*( uz_i(1) - 3.0d0*ct_i*xhat) & |
843 |
> |
- rcuti3*( uz_i(1) - 3.0d0*ct_i*d(1)*rcuti ) ) |
844 |
> |
dudy = dudy + sw*pref * ( ri3*( uz_i(2) - 3.0d0*ct_i*yhat) & |
845 |
> |
- rcuti3*( uz_i(2) - 3.0d0*ct_i*d(2)*rcuti ) ) |
846 |
> |
dudz = dudz + sw*pref * ( ri3*( uz_i(3) - 3.0d0*ct_i*zhat) & |
847 |
> |
- rcuti3*( uz_i(3) - 3.0d0*ct_i*d(3)*rcuti ) ) |
848 |
> |
|
849 |
> |
duduz_i(1) = duduz_i(1) - sw*pref*( ri2*xhat - d(1)*rcuti3 ) |
850 |
> |
duduz_i(2) = duduz_i(2) - sw*pref*( ri2*yhat - d(2)*rcuti3 ) |
851 |
> |
duduz_i(3) = duduz_i(3) - sw*pref*( ri2*zhat - d(3)*rcuti3 ) |
852 |
|
|
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 |
853 |
|
else |
854 |
< |
if (j_is_SplitDipole) then |
855 |
< |
BigR = sqrt(r2 + 0.25_dp * d_j * d_j) |
854 |
> |
if (i_is_SplitDipole) then |
855 |
> |
BigR = sqrt(r2 + 0.25_dp * d_i * d_i) |
856 |
|
ri = 1.0_dp / BigR |
857 |
< |
scale = rij * ri |
858 |
< |
else |
857 |
> |
scale = rij * ri |
858 |
> |
else |
859 |
|
ri = riji |
860 |
|
scale = 1.0_dp |
861 |
|
endif |
862 |
+ |
|
863 |
+ |
ri2 = ri * ri |
864 |
+ |
ri3 = ri2 * ri |
865 |
+ |
sc2 = scale * scale |
866 |
+ |
|
867 |
+ |
pref = pre12 * q_j * mu_i |
868 |
+ |
vterm = pref * ct_i * ri2 * scale |
869 |
+ |
vpair = vpair + vterm |
870 |
+ |
epot = epot + sw*vterm |
871 |
+ |
|
872 |
+ |
dudx = dudx + sw*pref * ri3 * ( uz_i(1) - 3.0d0 * ct_i * xhat*sc2) |
873 |
+ |
dudy = dudy + sw*pref * ri3 * ( uz_i(2) - 3.0d0 * ct_i * yhat*sc2) |
874 |
+ |
dudz = dudz + sw*pref * ri3 * ( uz_i(3) - 3.0d0 * ct_i * zhat*sc2) |
875 |
+ |
|
876 |
+ |
duduz_i(1) = duduz_i(1) + sw*pref * ri2 * xhat * scale |
877 |
+ |
duduz_i(2) = duduz_i(2) + sw*pref * ri2 * yhat * scale |
878 |
+ |
duduz_i(3) = duduz_i(3) + sw*pref * ri2 * zhat * scale |
879 |
|
endif |
880 |
+ |
endif |
881 |
+ |
|
882 |
+ |
if (j_is_Dipole) then |
883 |
|
|
884 |
< |
ct_ij = uz_i(1)*uz_j(1) + uz_i(2)*uz_j(2) + uz_i(3)*uz_j(3) |
884 |
> |
if (summationMethod .eq. UNDAMPED_WOLF) then |
885 |
> |
ri2 = riji * riji |
886 |
> |
ri3 = ri2 * riji |
887 |
> |
ri4 = ri2 * ri2 |
888 |
|
|
889 |
< |
ri2 = ri * ri |
890 |
< |
ri3 = ri2 * ri |
891 |
< |
ri4 = ri2 * ri2 |
892 |
< |
sc2 = scale * scale |
889 |
> |
pref = pre22 * mu_i * mu_j |
890 |
> |
vterm = pref * (ri3 - rcuti3) * (ct_ij - 3.0d0 * ct_i * ct_j) |
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 |
> |
- sw*pref*3.0d0*rcuti4 & |
899 |
> |
* (a1*rcuti*d(1)-ct_i*uz_j(1)-ct_j*uz_i(1)) |
900 |
> |
dudy = dudy + sw*pref*3.0d0*ri4 & |
901 |
> |
* (a1*yhat-ct_i*uz_j(2)-ct_j*uz_i(2)) & |
902 |
> |
- sw*pref*3.0d0*rcuti4 & |
903 |
> |
* (a1*rcuti*d(2)-ct_i*uz_j(2)-ct_j*uz_i(2)) |
904 |
> |
dudz = dudz + sw*pref*3.0d0*ri4 & |
905 |
> |
* (a1*zhat-ct_i*uz_j(3)-ct_j*uz_i(3)) & |
906 |
> |
- sw*pref*3.0d0*rcuti4 & |
907 |
> |
* (a1*rcuti*d(3)-ct_i*uz_j(3)-ct_j*uz_i(3)) |
908 |
> |
|
909 |
> |
duduz_i(1) = duduz_i(1) + sw*pref*(ri3*(uz_j(1)-3.0d0*ct_j*xhat) & |
910 |
> |
- rcuti3*(uz_j(1) - 3.0d0*ct_j*d(1)*rcuti)) |
911 |
> |
duduz_i(2) = duduz_i(2) + sw*pref*(ri3*(uz_j(2)-3.0d0*ct_j*yhat) & |
912 |
> |
- rcuti3*(uz_j(2) - 3.0d0*ct_j*d(2)*rcuti)) |
913 |
> |
duduz_i(3) = duduz_i(3) + sw*pref*(ri3*(uz_j(3)-3.0d0*ct_j*zhat) & |
914 |
> |
- rcuti3*(uz_j(3) - 3.0d0*ct_j*d(3)*rcuti)) |
915 |
> |
duduz_j(1) = duduz_j(1) + sw*pref*(ri3*(uz_i(1)-3.0d0*ct_i*xhat) & |
916 |
> |
- rcuti3*(uz_i(1) - 3.0d0*ct_i*d(1)*rcuti)) |
917 |
> |
duduz_j(2) = duduz_j(2) + sw*pref*(ri3*(uz_i(2)-3.0d0*ct_i*yhat) & |
918 |
> |
- rcuti3*(uz_i(2) - 3.0d0*ct_i*d(2)*rcuti)) |
919 |
> |
duduz_j(3) = duduz_j(3) + sw*pref*(ri3*(uz_i(3)-3.0d0*ct_i*zhat) & |
920 |
> |
- rcuti3*(uz_i(3) - 3.0d0*ct_i*d(3)*rcuti)) |
921 |
|
|
922 |
< |
pref = pre22 * mu_i * mu_j |
923 |
< |
vterm = pref * ri3 * (ct_ij - 3.0d0 * ct_i * ct_j * sc2) |
924 |
< |
vpair = vpair + vterm |
925 |
< |
epot = epot + sw * vterm |
926 |
< |
|
927 |
< |
a1 = 5.0d0 * ct_i * ct_j * sc2 - ct_ij |
928 |
< |
|
929 |
< |
dudx = dudx + pref*sw*3.0d0*ri4*scale & |
930 |
< |
*(a1*xhat-ct_i*uz_j(1)-ct_j*uz_i(1)) |
931 |
< |
dudy = dudy + pref*sw*3.0d0*ri4*scale & |
932 |
< |
*(a1*yhat-ct_i*uz_j(2)-ct_j*uz_i(2)) |
933 |
< |
dudz = dudz + pref*sw*3.0d0*ri4*scale & |
934 |
< |
*(a1*zhat-ct_i*uz_j(3)-ct_j*uz_i(3)) |
935 |
< |
|
936 |
< |
duduz_i(1) = duduz_i(1) + pref*sw*ri3 & |
937 |
< |
*(uz_j(1) - 3.0d0*ct_j*xhat*sc2) |
938 |
< |
duduz_i(2) = duduz_i(2) + pref*sw*ri3 & |
939 |
< |
*(uz_j(2) - 3.0d0*ct_j*yhat*sc2) |
940 |
< |
duduz_i(3) = duduz_i(3) + pref*sw*ri3 & |
941 |
< |
*(uz_j(3) - 3.0d0*ct_j*zhat*sc2) |
942 |
< |
|
943 |
< |
duduz_j(1) = duduz_j(1) + pref*sw*ri3 & |
944 |
< |
*(uz_i(1) - 3.0d0*ct_i*xhat*sc2) |
945 |
< |
duduz_j(2) = duduz_j(2) + pref*sw*ri3 & |
946 |
< |
*(uz_i(2) - 3.0d0*ct_i*yhat*sc2) |
947 |
< |
duduz_j(3) = duduz_j(3) + pref*sw*ri3 & |
948 |
< |
*(uz_i(3) - 3.0d0*ct_i*zhat*sc2) |
922 |
> |
else |
923 |
> |
if (i_is_SplitDipole) then |
924 |
> |
if (j_is_SplitDipole) then |
925 |
> |
BigR = sqrt(r2 + 0.25_dp * d_i * d_i + 0.25_dp * d_j * d_j) |
926 |
> |
else |
927 |
> |
BigR = sqrt(r2 + 0.25_dp * d_i * d_i) |
928 |
> |
endif |
929 |
> |
ri = 1.0_dp / BigR |
930 |
> |
scale = rij * ri |
931 |
> |
else |
932 |
> |
if (j_is_SplitDipole) then |
933 |
> |
BigR = sqrt(r2 + 0.25_dp * d_j * d_j) |
934 |
> |
ri = 1.0_dp / BigR |
935 |
> |
scale = rij * ri |
936 |
> |
else |
937 |
> |
ri = riji |
938 |
> |
scale = 1.0_dp |
939 |
> |
endif |
940 |
> |
endif |
941 |
> |
|
942 |
> |
ct_ij = uz_i(1)*uz_j(1) + uz_i(2)*uz_j(2) + uz_i(3)*uz_j(3) |
943 |
> |
|
944 |
> |
ri2 = ri * ri |
945 |
> |
ri3 = ri2 * ri |
946 |
> |
ri4 = ri2 * ri2 |
947 |
> |
sc2 = scale * scale |
948 |
> |
|
949 |
> |
pref = pre22 * mu_i * mu_j |
950 |
> |
vterm = pref * ri3 * (ct_ij - 3.0d0 * ct_i * ct_j * sc2) |
951 |
> |
vpair = vpair + vterm |
952 |
> |
epot = epot + sw*vterm |
953 |
> |
|
954 |
> |
a1 = 5.0d0 * ct_i * ct_j * sc2 - ct_ij |
955 |
> |
|
956 |
> |
dudx = dudx + sw*pref*3.0d0*ri4*scale & |
957 |
> |
*(a1*xhat-ct_i*uz_j(1)-ct_j*uz_i(1)) |
958 |
> |
dudy = dudy + sw*pref*3.0d0*ri4*scale & |
959 |
> |
*(a1*yhat-ct_i*uz_j(2)-ct_j*uz_i(2)) |
960 |
> |
dudz = dudz + sw*pref*3.0d0*ri4*scale & |
961 |
> |
*(a1*zhat-ct_i*uz_j(3)-ct_j*uz_i(3)) |
962 |
> |
|
963 |
> |
duduz_i(1) = duduz_i(1) + sw*pref*ri3 & |
964 |
> |
*(uz_j(1) - 3.0d0*ct_j*xhat*sc2) |
965 |
> |
duduz_i(2) = duduz_i(2) + sw*pref*ri3 & |
966 |
> |
*(uz_j(2) - 3.0d0*ct_j*yhat*sc2) |
967 |
> |
duduz_i(3) = duduz_i(3) + sw*pref*ri3 & |
968 |
> |
*(uz_j(3) - 3.0d0*ct_j*zhat*sc2) |
969 |
> |
|
970 |
> |
duduz_j(1) = duduz_j(1) + sw*pref*ri3 & |
971 |
> |
*(uz_i(1) - 3.0d0*ct_i*xhat*sc2) |
972 |
> |
duduz_j(2) = duduz_j(2) + sw*pref*ri3 & |
973 |
> |
*(uz_i(2) - 3.0d0*ct_i*yhat*sc2) |
974 |
> |
duduz_j(3) = duduz_j(3) + sw*pref*ri3 & |
975 |
> |
*(uz_i(3) - 3.0d0*ct_i*zhat*sc2) |
976 |
> |
endif |
977 |
|
endif |
700 |
– |
|
978 |
|
endif |
979 |
|
|
980 |
|
if (i_is_Quadrupole) then |
987 |
|
cy2 = cy_i * cy_i |
988 |
|
cz2 = cz_i * cz_i |
989 |
|
|
990 |
< |
pref = pre14 * q_j / 3.0_dp |
991 |
< |
vterm = pref * ri3 * (qxx_i * (3.0_dp*cx2 - 1.0_dp) + & |
992 |
< |
qyy_i * (3.0_dp*cy2 - 1.0_dp) + & |
993 |
< |
qzz_i * (3.0_dp*cz2 - 1.0_dp)) |
994 |
< |
vpair = vpair + vterm |
995 |
< |
epot = epot + sw * vterm |
990 |
> |
if (summationMethod .eq. UNDAMPED_WOLF) then |
991 |
> |
pref = pre14 * q_j / 3.0_dp |
992 |
> |
vterm1 = pref * ri3*( qxx_i * (3.0_dp*cx2 - 1.0_dp) + & |
993 |
> |
qyy_i * (3.0_dp*cy2 - 1.0_dp) + & |
994 |
> |
qzz_i * (3.0_dp*cz2 - 1.0_dp) ) |
995 |
> |
vterm2 = pref * rcuti3*( qxx_i * (3.0_dp*cx2 - 1.0_dp) + & |
996 |
> |
qyy_i * (3.0_dp*cy2 - 1.0_dp) + & |
997 |
> |
qzz_i * (3.0_dp*cz2 - 1.0_dp) ) |
998 |
> |
vpair = vpair + ( vterm1 - vterm2 ) |
999 |
> |
epot = epot + sw*( vterm1 - vterm2 ) |
1000 |
> |
|
1001 |
> |
dudx = dudx - sw*(5.0_dp*(vterm1*riji*xhat-vterm2*rcuti2*d(1))) +& |
1002 |
> |
sw*pref * ( (ri4 - rcuti4)*(qxx_i*(6.0_dp*cx_i*ux_i(1)) - & |
1003 |
> |
qxx_i*2.0_dp*(xhat - rcuti*d(1))) + & |
1004 |
> |
(ri4 - rcuti4)*(qyy_i*(6.0_dp*cy_i*uy_i(1)) - & |
1005 |
> |
qyy_i*2.0_dp*(xhat - rcuti*d(1))) + & |
1006 |
> |
(ri4 - rcuti4)*(qzz_i*(6.0_dp*cz_i*uz_i(1)) - & |
1007 |
> |
qzz_i*2.0_dp*(xhat - rcuti*d(1))) ) |
1008 |
> |
dudy = dudy - sw*(5.0_dp*(vterm1*riji*yhat-vterm2*rcuti2*d(2))) +& |
1009 |
> |
sw*pref * ( (ri4 - rcuti4)*(qxx_i*(6.0_dp*cx_i*ux_i(2)) - & |
1010 |
> |
qxx_i*2.0_dp*(yhat - rcuti*d(2))) + & |
1011 |
> |
(ri4 - rcuti4)*(qyy_i*(6.0_dp*cy_i*uy_i(2)) - & |
1012 |
> |
qyy_i*2.0_dp*(yhat - rcuti*d(2))) + & |
1013 |
> |
(ri4 - rcuti4)*(qzz_i*(6.0_dp*cz_i*uz_i(2)) - & |
1014 |
> |
qzz_i*2.0_dp*(yhat - rcuti*d(2))) ) |
1015 |
> |
dudz = dudz - sw*(5.0_dp*(vterm1*riji*zhat-vterm2*rcuti2*d(3))) +& |
1016 |
> |
sw*pref * ( (ri4 - rcuti4)*(qxx_i*(6.0_dp*cx_i*ux_i(3)) - & |
1017 |
> |
qxx_i*2.0_dp*(zhat - rcuti*d(3))) + & |
1018 |
> |
(ri4 - rcuti4)*(qyy_i*(6.0_dp*cy_i*uy_i(3)) - & |
1019 |
> |
qyy_i*2.0_dp*(zhat - rcuti*d(3))) + & |
1020 |
> |
(ri4 - rcuti4)*(qzz_i*(6.0_dp*cz_i*uz_i(3)) - & |
1021 |
> |
qzz_i*2.0_dp*(zhat - rcuti*d(3))) ) |
1022 |
> |
|
1023 |
> |
dudux_i(1) = dudux_i(1) + sw*pref*(ri3*(qxx_i*6.0_dp*cx_i*xhat) -& |
1024 |
> |
rcuti4*(qxx_i*6.0_dp*cx_i*d(1))) |
1025 |
> |
dudux_i(2) = dudux_i(2) + sw*pref*(ri3*(qxx_i*6.0_dp*cx_i*yhat) -& |
1026 |
> |
rcuti4*(qxx_i*6.0_dp*cx_i*d(2))) |
1027 |
> |
dudux_i(3) = dudux_i(3) + sw*pref*(ri3*(qxx_i*6.0_dp*cx_i*zhat) -& |
1028 |
> |
rcuti4*(qxx_i*6.0_dp*cx_i*d(3))) |
1029 |
> |
|
1030 |
> |
duduy_i(1) = duduy_i(1) + sw*pref*(ri3*(qyy_i*6.0_dp*cy_i*xhat) -& |
1031 |
> |
rcuti4*(qyy_i*6.0_dp*cx_i*d(1))) |
1032 |
> |
duduy_i(2) = duduy_i(2) + sw*pref*(ri3*(qyy_i*6.0_dp*cy_i*yhat) -& |
1033 |
> |
rcuti4*(qyy_i*6.0_dp*cx_i*d(2))) |
1034 |
> |
duduy_i(3) = duduy_i(3) + sw*pref*(ri3*(qyy_i*6.0_dp*cy_i*zhat) -& |
1035 |
> |
rcuti4*(qyy_i*6.0_dp*cx_i*d(3))) |
1036 |
> |
|
1037 |
> |
duduz_i(1) = duduz_i(1) + sw*pref*(ri3*(qzz_i*6.0_dp*cz_i*xhat) -& |
1038 |
> |
rcuti4*(qzz_i*6.0_dp*cx_i*d(1))) |
1039 |
> |
duduz_i(2) = duduz_i(2) + sw*pref*(ri3*(qzz_i*6.0_dp*cz_i*yhat) -& |
1040 |
> |
rcuti4*(qzz_i*6.0_dp*cx_i*d(2))) |
1041 |
> |
duduz_i(3) = duduz_i(3) + sw*pref*(ri3*(qzz_i*6.0_dp*cz_i*zhat) -& |
1042 |
> |
rcuti4*(qzz_i*6.0_dp*cx_i*d(3))) |
1043 |
|
|
1044 |
< |
dudx = dudx - 5.0_dp*sw*vterm*riji*xhat + pref * sw * ri4 * ( & |
1045 |
< |
qxx_i*(6.0_dp*cx_i*ux_i(1) - 2.0_dp*xhat) + & |
1046 |
< |
qyy_i*(6.0_dp*cy_i*uy_i(1) - 2.0_dp*xhat) + & |
1047 |
< |
qzz_i*(6.0_dp*cz_i*uz_i(1) - 2.0_dp*xhat) ) |
1048 |
< |
dudy = dudy - 5.0_dp*sw*vterm*riji*yhat + pref * sw * ri4 * ( & |
1049 |
< |
qxx_i*(6.0_dp*cx_i*ux_i(2) - 2.0_dp*yhat) + & |
1050 |
< |
qyy_i*(6.0_dp*cy_i*uy_i(2) - 2.0_dp*yhat) + & |
1051 |
< |
qzz_i*(6.0_dp*cz_i*uz_i(2) - 2.0_dp*yhat) ) |
1052 |
< |
dudz = dudz - 5.0_dp*sw*vterm*riji*zhat + pref * sw * ri4 * ( & |
1053 |
< |
qxx_i*(6.0_dp*cx_i*ux_i(3) - 2.0_dp*zhat) + & |
1054 |
< |
qyy_i*(6.0_dp*cy_i*uy_i(3) - 2.0_dp*zhat) + & |
1055 |
< |
qzz_i*(6.0_dp*cz_i*uz_i(3) - 2.0_dp*zhat) ) |
1056 |
< |
|
1057 |
< |
dudux_i(1) = dudux_i(1) + pref * sw * ri3 * (qxx_i*6.0_dp*cx_i*xhat) |
1058 |
< |
dudux_i(2) = dudux_i(2) + pref * sw * ri3 * (qxx_i*6.0_dp*cx_i*yhat) |
1059 |
< |
dudux_i(3) = dudux_i(3) + pref * sw * ri3 * (qxx_i*6.0_dp*cx_i*zhat) |
1060 |
< |
|
1061 |
< |
duduy_i(1) = duduy_i(1) + pref * sw * ri3 * (qyy_i*6.0_dp*cy_i*xhat) |
1062 |
< |
duduy_i(2) = duduy_i(2) + pref * sw * ri3 * (qyy_i*6.0_dp*cy_i*yhat) |
1063 |
< |
duduy_i(3) = duduy_i(3) + pref * sw * ri3 * (qyy_i*6.0_dp*cy_i*zhat) |
1064 |
< |
|
1065 |
< |
duduz_i(1) = duduz_i(1) + pref * sw * ri3 * (qzz_i*6.0_dp*cz_i*xhat) |
1066 |
< |
duduz_i(2) = duduz_i(2) + pref * sw * ri3 * (qzz_i*6.0_dp*cz_i*yhat) |
1067 |
< |
duduz_i(3) = duduz_i(3) + pref * sw * ri3 * (qzz_i*6.0_dp*cz_i*zhat) |
1044 |
> |
else |
1045 |
> |
pref = pre14 * q_j / 3.0_dp |
1046 |
> |
vterm = pref * ri3 * (qxx_i * (3.0_dp*cx2 - 1.0_dp) + & |
1047 |
> |
qyy_i * (3.0_dp*cy2 - 1.0_dp) + & |
1048 |
> |
qzz_i * (3.0_dp*cz2 - 1.0_dp)) |
1049 |
> |
vpair = vpair + vterm |
1050 |
> |
epot = epot + sw*vterm |
1051 |
> |
|
1052 |
> |
dudx = dudx - 5.0_dp*sw*vterm*riji*xhat + sw*pref*ri4 * ( & |
1053 |
> |
qxx_i*(6.0_dp*cx_i*ux_i(1) - 2.0_dp*xhat) + & |
1054 |
> |
qyy_i*(6.0_dp*cy_i*uy_i(1) - 2.0_dp*xhat) + & |
1055 |
> |
qzz_i*(6.0_dp*cz_i*uz_i(1) - 2.0_dp*xhat) ) |
1056 |
> |
dudy = dudy - 5.0_dp*sw*vterm*riji*yhat + sw*pref*ri4 * ( & |
1057 |
> |
qxx_i*(6.0_dp*cx_i*ux_i(2) - 2.0_dp*yhat) + & |
1058 |
> |
qyy_i*(6.0_dp*cy_i*uy_i(2) - 2.0_dp*yhat) + & |
1059 |
> |
qzz_i*(6.0_dp*cz_i*uz_i(2) - 2.0_dp*yhat) ) |
1060 |
> |
dudz = dudz - 5.0_dp*sw*vterm*riji*zhat + sw*pref*ri4 * ( & |
1061 |
> |
qxx_i*(6.0_dp*cx_i*ux_i(3) - 2.0_dp*zhat) + & |
1062 |
> |
qyy_i*(6.0_dp*cy_i*uy_i(3) - 2.0_dp*zhat) + & |
1063 |
> |
qzz_i*(6.0_dp*cz_i*uz_i(3) - 2.0_dp*zhat) ) |
1064 |
> |
|
1065 |
> |
dudux_i(1) = dudux_i(1) + sw*pref*ri3*(qxx_i*6.0_dp*cx_i*xhat) |
1066 |
> |
dudux_i(2) = dudux_i(2) + sw*pref*ri3*(qxx_i*6.0_dp*cx_i*yhat) |
1067 |
> |
dudux_i(3) = dudux_i(3) + sw*pref*ri3*(qxx_i*6.0_dp*cx_i*zhat) |
1068 |
> |
|
1069 |
> |
duduy_i(1) = duduy_i(1) + sw*pref*ri3*(qyy_i*6.0_dp*cy_i*xhat) |
1070 |
> |
duduy_i(2) = duduy_i(2) + sw*pref*ri3*(qyy_i*6.0_dp*cy_i*yhat) |
1071 |
> |
duduy_i(3) = duduy_i(3) + sw*pref*ri3*(qyy_i*6.0_dp*cy_i*zhat) |
1072 |
> |
|
1073 |
> |
duduz_i(1) = duduz_i(1) + sw*pref*ri3*(qzz_i*6.0_dp*cz_i*xhat) |
1074 |
> |
duduz_i(2) = duduz_i(2) + sw*pref*ri3*(qzz_i*6.0_dp*cz_i*yhat) |
1075 |
> |
duduz_i(3) = duduz_i(3) + sw*pref*ri3*(qzz_i*6.0_dp*cz_i*zhat) |
1076 |
> |
endif |
1077 |
|
endif |
1078 |
|
endif |
1079 |
|
|