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 |
+ |
real(kind=DP), save :: defaultCutoff = 0.0_DP |
77 |
+ |
logical, save :: haveDefaultCutoff = .false. |
78 |
+ |
real(kind=DP), save :: dampingAlpha = 0.0_DP |
79 |
+ |
logical, save :: haveDampingAlpha = .false. |
80 |
+ |
real(kind=DP), save :: dielectric = 0.0_DP |
81 |
+ |
logical, save :: haveDielectric = .false. |
82 |
+ |
real(kind=DP), save :: constERFC = 0.0_DP |
83 |
+ |
real(kind=DP), save :: constEXP = 0.0_DP |
84 |
+ |
logical, save :: haveDWAconstants = .false. |
85 |
+ |
|
86 |
+ |
|
87 |
+ |
public :: setElectrostaticSummationMethod |
88 |
+ |
public :: setElectrostaticCutoffRadius |
89 |
+ |
public :: setDampedWolfAlpha |
90 |
+ |
public :: setReactionFieldDielectric |
91 |
|
public :: newElectrostaticType |
92 |
|
public :: setCharge |
93 |
|
public :: setDipoleMoment |
116 |
|
|
117 |
|
contains |
118 |
|
|
119 |
+ |
subroutine setElectrostaticSummationMethod(the_ESM) |
120 |
+ |
|
121 |
+ |
integer, intent(in) :: the_ESM |
122 |
+ |
|
123 |
+ |
if ((the_ESM .le. 0) .or. (the_ESM .gt. REACTION_FIELD)) then |
124 |
+ |
call handleError("setElectrostaticSummationMethod", "Unsupported Summation Method") |
125 |
+ |
endif |
126 |
+ |
|
127 |
+ |
end subroutine setElectrostaticSummationMethod |
128 |
+ |
|
129 |
+ |
subroutine setElectrostaticCutoffRadius(thisRcut) |
130 |
+ |
real(kind=dp), intent(in) :: thisRcut |
131 |
+ |
defaultCutoff = thisRcut |
132 |
+ |
haveDefaultCutoff = .true. |
133 |
+ |
end subroutine setElectrostaticCutoffRadius |
134 |
+ |
|
135 |
+ |
subroutine setDampedWolfAlpha(thisAlpha) |
136 |
+ |
real(kind=dp), intent(in) :: thisAlpha |
137 |
+ |
dampingAlpha = thisAlpha |
138 |
+ |
haveDampingAlpha = .true. |
139 |
+ |
end subroutine setDampedWolfAlpha |
140 |
+ |
|
141 |
+ |
subroutine setReactionFieldDielectric(thisDielectric) |
142 |
+ |
real(kind=dp), intent(in) :: thisDielectric |
143 |
+ |
dielectric = thisDielectric |
144 |
+ |
haveDielectric = .true. |
145 |
+ |
end subroutine setReactionFieldDielectric |
146 |
+ |
|
147 |
|
subroutine newElectrostaticType(c_ident, is_Charge, is_Dipole, & |
148 |
|
is_SplitDipole, is_Quadrupole, is_Tap, status) |
149 |
|
|
353 |
|
|
354 |
|
dm = ElectrostaticMap(atid)%dipole_moment |
355 |
|
end function getDipoleMoment |
356 |
+ |
|
357 |
+ |
subroutine checkSummationMethod() |
358 |
+ |
|
359 |
+ |
if (summationMethod .eq. DAMPED_WOLF) then |
360 |
+ |
if (.not.haveDWAconstants) then |
361 |
+ |
|
362 |
+ |
if (.not.haveDampingAlpha) then |
363 |
+ |
call handleError("checkSummationMethod", "no Damping Alpha set!") |
364 |
+ |
endif |
365 |
+ |
|
366 |
+ |
if (.not.have....) |
367 |
+ |
constEXP = |
368 |
+ |
constERFC = |
369 |
+ |
|
370 |
+ |
haveDWAconstants = .true. |
371 |
+ |
endif |
372 |
+ |
endif |
373 |
+ |
|
374 |
+ |
end subroutine checkSummationMethod |
375 |
+ |
|
376 |
|
|
377 |
+ |
|
378 |
|
subroutine doElectrostaticPair(atom1, atom2, d, rij, r2, sw, & |
379 |
< |
vpair, fpair, pot, eFrame, f, t, do_pot) |
379 |
> |
vpair, fpair, pot, eFrame, f, t, do_pot, corrMethod, rcuti) |
380 |
|
|
381 |
|
logical, intent(in) :: do_pot |
382 |
|
|
383 |
|
integer, intent(in) :: atom1, atom2 |
384 |
|
integer :: localError |
385 |
+ |
integer, intent(in) :: corrMethod |
386 |
|
|
387 |
< |
real(kind=dp), intent(in) :: rij, r2, sw |
387 |
> |
real(kind=dp), intent(in) :: rij, r2, sw, rcuti |
388 |
|
real(kind=dp), intent(in), dimension(3) :: d |
389 |
|
real(kind=dp), intent(inout) :: vpair |
390 |
|
real(kind=dp), intent(inout), dimension(3) :: fpair |
391 |
|
|
392 |
< |
real( kind = dp ) :: pot |
392 |
> |
real( kind = dp ) :: pot, swi |
393 |
|
real( kind = dp ), dimension(9,nLocal) :: eFrame |
394 |
|
real( kind = dp ), dimension(3,nLocal) :: f |
395 |
|
real( kind = dp ), dimension(3,nLocal) :: t |
411 |
|
real (kind=dp) :: cx2, cy2, cz2 |
412 |
|
real (kind=dp) :: ct_i, ct_j, ct_ij, a1 |
413 |
|
real (kind=dp) :: riji, ri, ri2, ri3, ri4 |
414 |
< |
real (kind=dp) :: pref, vterm, epot, dudr |
414 |
> |
real (kind=dp) :: pref, vterm, epot, dudr, vterm1, vterm2 |
415 |
|
real (kind=dp) :: xhat, yhat, zhat |
416 |
|
real (kind=dp) :: dudx, dudy, dudz |
417 |
|
real (kind=dp) :: scale, sc2, bigR, switcher, dswitcher |
418 |
+ |
real (kind=dp) :: rcuti2, rcuti3, rcuti4 |
419 |
|
|
420 |
|
if (.not.allocated(ElectrostaticMap)) then |
421 |
|
call handleError("electrostatic", "no ElectrostaticMap was present before first call of do_electrostatic_pair!") |
422 |
|
return |
423 |
|
end if |
424 |
|
|
425 |
+ |
if (.not.summationMethodChecked) then |
426 |
+ |
call checkSummationMethod() |
427 |
+ |
endif |
428 |
+ |
|
429 |
+ |
|
430 |
|
#ifdef IS_MPI |
431 |
|
me1 = atid_Row(atom1) |
432 |
|
me2 = atid_Col(atom2) |
442 |
|
xhat = d(1) * riji |
443 |
|
yhat = d(2) * riji |
444 |
|
zhat = d(3) * riji |
445 |
+ |
|
446 |
+ |
rcuti2 = rcuti*rcuti |
447 |
+ |
rcuti3 = rcuti2*rcuti |
448 |
+ |
rcuti4 = rcuti2*rcuti2 |
449 |
+ |
|
450 |
+ |
swi = 1.0d0 / sw |
451 |
|
|
452 |
|
!! logicals |
453 |
|
i_is_Charge = ElectrostaticMap(me1)%is_Charge |
566 |
|
cy_j = uy_j(1)*xhat + uy_j(2)*yhat + uy_j(3)*zhat |
567 |
|
cz_j = uz_j(1)*xhat + uz_j(2)*yhat + uz_j(3)*zhat |
568 |
|
endif |
569 |
< |
|
570 |
< |
switcher = 1.0d0 |
571 |
< |
dswitcher = 0.0d0 |
572 |
< |
! if (j_is_Tap .and. i_is_Tap) then |
573 |
< |
! call calc_switch(rij, mu_i, switcher, dswitcher) |
574 |
< |
! endif |
569 |
> |
|
570 |
> |
!!$ switcher = 1.0d0 |
571 |
> |
!!$ dswitcher = 0.0d0 |
572 |
> |
!!$ ebalance = 0.0d0 |
573 |
> |
!!$ ! weaken the dipole interaction at close range for TAP water |
574 |
> |
!!$ if (j_is_Tap .and. i_is_Tap) then |
575 |
> |
!!$ call calc_switch(rij, mu_i, switcher, dswitcher) |
576 |
> |
!!$ endif |
577 |
|
|
578 |
|
epot = 0.0_dp |
579 |
|
dudx = 0.0_dp |
592 |
|
|
593 |
|
if (j_is_Charge) then |
594 |
|
|
595 |
< |
vterm = pre11 * q_i * q_j * riji |
596 |
< |
vpair = vpair + vterm |
513 |
< |
epot = epot + sw*vterm |
595 |
> |
if (corrMethod .eq. 1) then |
596 |
> |
vterm = pre11 * q_i * q_j * (riji - rcuti) |
597 |
|
|
598 |
< |
dudr = - sw * vterm * riji |
598 |
> |
vpair = vpair + vterm |
599 |
> |
epot = epot + sw * vterm |
600 |
> |
|
601 |
> |
dudr = - sw * pre11 * q_i * q_j * (riji*riji*riji - rcuti2*rcuti) |
602 |
> |
|
603 |
> |
dudx = dudx + dudr * d(1) |
604 |
> |
dudy = dudy + dudr * d(2) |
605 |
> |
dudz = dudz + dudr * d(3) |
606 |
|
|
607 |
< |
dudx = dudx + dudr * xhat |
608 |
< |
dudy = dudy + dudr * yhat |
519 |
< |
dudz = dudz + dudr * zhat |
607 |
> |
else |
608 |
> |
vterm = pre11 * q_i * q_j * riji |
609 |
|
|
610 |
< |
endif |
610 |
> |
vpair = vpair + vterm |
611 |
> |
epot = epot + sw * vterm |
612 |
> |
|
613 |
> |
dudr = - sw * vterm * riji |
614 |
> |
|
615 |
> |
dudx = dudx + dudr * xhat |
616 |
> |
dudy = dudy + dudr * yhat |
617 |
> |
dudz = dudz + dudr * zhat |
618 |
|
|
523 |
– |
if (j_is_Dipole) then |
524 |
– |
|
525 |
– |
if (j_is_SplitDipole) then |
526 |
– |
BigR = sqrt(r2 + 0.25_dp * d_j * d_j) |
527 |
– |
ri = 1.0_dp / BigR |
528 |
– |
scale = rij * ri |
529 |
– |
else |
530 |
– |
ri = riji |
531 |
– |
scale = 1.0_dp |
619 |
|
endif |
620 |
|
|
621 |
< |
ri2 = ri * ri |
535 |
< |
ri3 = ri2 * ri |
536 |
< |
sc2 = scale * scale |
621 |
> |
endif |
622 |
|
|
623 |
< |
pref = pre12 * q_i * mu_j |
539 |
< |
vterm = - pref * ct_j * ri2 * scale |
540 |
< |
vpair = vpair + vterm |
541 |
< |
epot = epot + sw * vterm |
623 |
> |
if (j_is_Dipole) then |
624 |
|
|
625 |
< |
!! this has a + sign in the () because the rij vector is |
544 |
< |
!! r_j - r_i and the charge-dipole potential takes the origin |
545 |
< |
!! as the point dipole, which is atom j in this case. |
625 |
> |
pref = sw * pre12 * q_i * mu_j |
626 |
|
|
627 |
< |
dudx = dudx - pref * sw * ri3 * ( uz_j(1) - 3.0d0*ct_j*xhat*sc2) |
628 |
< |
dudy = dudy - pref * sw * ri3 * ( uz_j(2) - 3.0d0*ct_j*yhat*sc2) |
629 |
< |
dudz = dudz - pref * sw * ri3 * ( uz_j(3) - 3.0d0*ct_j*zhat*sc2) |
627 |
> |
if (corrMethod .eq. 1) then |
628 |
> |
ri2 = riji * riji |
629 |
> |
ri3 = ri2 * riji |
630 |
|
|
631 |
< |
duduz_j(1) = duduz_j(1) - pref * sw * ri2 * xhat * scale |
632 |
< |
duduz_j(2) = duduz_j(2) - pref * sw * ri2 * yhat * scale |
633 |
< |
duduz_j(3) = duduz_j(3) - pref * sw * ri2 * zhat * scale |
631 |
> |
vterm = - pref * ct_j * (ri2 - rcuti2) |
632 |
> |
vpair = vpair + swi*vterm |
633 |
> |
epot = epot + vterm |
634 |
> |
|
635 |
> |
!! this has a + sign in the () because the rij vector is |
636 |
> |
!! r_j - r_i and the charge-dipole potential takes the origin |
637 |
> |
!! as the point dipole, which is atom j in this case. |
638 |
> |
|
639 |
> |
dudx = dudx - pref * ( ri3*( uz_j(1) - 3.0d0*ct_j*xhat) & |
640 |
> |
- rcuti3*( uz_j(1) - 3.0d0*ct_j*d(1)*rcuti ) ) |
641 |
> |
dudy = dudy - pref * ( ri3*( uz_j(2) - 3.0d0*ct_j*yhat) & |
642 |
> |
- rcuti3*( uz_j(2) - 3.0d0*ct_j*d(2)*rcuti ) ) |
643 |
> |
dudz = dudz - pref * ( ri3*( uz_j(3) - 3.0d0*ct_j*zhat) & |
644 |
> |
- rcuti3*( uz_j(3) - 3.0d0*ct_j*d(3)*rcuti ) ) |
645 |
> |
|
646 |
> |
duduz_j(1) = duduz_j(1) - pref*( ri2*xhat - d(1)*rcuti3 ) |
647 |
> |
duduz_j(2) = duduz_j(2) - pref*( ri2*yhat - d(2)*rcuti3 ) |
648 |
> |
duduz_j(3) = duduz_j(3) - pref*( ri2*zhat - d(3)*rcuti3 ) |
649 |
|
|
650 |
+ |
else |
651 |
+ |
if (j_is_SplitDipole) then |
652 |
+ |
BigR = sqrt(r2 + 0.25_dp * d_j * d_j) |
653 |
+ |
ri = 1.0_dp / BigR |
654 |
+ |
scale = rij * ri |
655 |
+ |
else |
656 |
+ |
ri = riji |
657 |
+ |
scale = 1.0_dp |
658 |
+ |
endif |
659 |
+ |
|
660 |
+ |
ri2 = ri * ri |
661 |
+ |
ri3 = ri2 * ri |
662 |
+ |
sc2 = scale * scale |
663 |
+ |
|
664 |
+ |
vterm = - pref * ct_j * ri2 * scale |
665 |
+ |
vpair = vpair + swi * vterm |
666 |
+ |
epot = epot + vterm |
667 |
+ |
|
668 |
+ |
!! this has a + sign in the () because the rij vector is |
669 |
+ |
!! r_j - r_i and the charge-dipole potential takes the origin |
670 |
+ |
!! as the point dipole, which is atom j in this case. |
671 |
+ |
|
672 |
+ |
dudx = dudx - pref * ri3 * ( uz_j(1) - 3.0d0*ct_j*xhat*sc2) |
673 |
+ |
dudy = dudy - pref * ri3 * ( uz_j(2) - 3.0d0*ct_j*yhat*sc2) |
674 |
+ |
dudz = dudz - pref * ri3 * ( uz_j(3) - 3.0d0*ct_j*zhat*sc2) |
675 |
+ |
|
676 |
+ |
duduz_j(1) = duduz_j(1) - pref * ri2 * xhat * scale |
677 |
+ |
duduz_j(2) = duduz_j(2) - pref * ri2 * yhat * scale |
678 |
+ |
duduz_j(3) = duduz_j(3) - pref * ri2 * zhat * scale |
679 |
+ |
|
680 |
+ |
endif |
681 |
|
endif |
682 |
|
|
683 |
|
if (j_is_Quadrupole) then |
689 |
|
cz2 = cz_j * cz_j |
690 |
|
|
691 |
|
|
692 |
< |
pref = pre14 * q_i / 3.0_dp |
567 |
< |
vterm = pref * ri3 * (qxx_j * (3.0_dp*cx2 - 1.0_dp) + & |
568 |
< |
qyy_j * (3.0_dp*cy2 - 1.0_dp) + & |
569 |
< |
qzz_j * (3.0_dp*cz2 - 1.0_dp)) |
570 |
< |
vpair = vpair + vterm |
571 |
< |
epot = epot + sw * vterm |
692 |
> |
pref = sw * pre14 * q_i / 3.0_dp |
693 |
|
|
694 |
< |
dudx = dudx - 5.0_dp*sw*vterm*riji*xhat + pref * sw * ri4 * ( & |
695 |
< |
qxx_j*(6.0_dp*cx_j*ux_j(1) - 2.0_dp*xhat) + & |
696 |
< |
qyy_j*(6.0_dp*cy_j*uy_j(1) - 2.0_dp*xhat) + & |
697 |
< |
qzz_j*(6.0_dp*cz_j*uz_j(1) - 2.0_dp*xhat) ) |
698 |
< |
dudy = dudy - 5.0_dp*sw*vterm*riji*yhat + pref * sw * ri4 * ( & |
699 |
< |
qxx_j*(6.0_dp*cx_j*ux_j(2) - 2.0_dp*yhat) + & |
700 |
< |
qyy_j*(6.0_dp*cy_j*uy_j(2) - 2.0_dp*yhat) + & |
701 |
< |
qzz_j*(6.0_dp*cz_j*uz_j(2) - 2.0_dp*yhat) ) |
702 |
< |
dudz = dudz - 5.0_dp*sw*vterm*riji*zhat + pref * sw * ri4 * ( & |
703 |
< |
qxx_j*(6.0_dp*cx_j*ux_j(3) - 2.0_dp*zhat) + & |
704 |
< |
qyy_j*(6.0_dp*cy_j*uy_j(3) - 2.0_dp*zhat) + & |
705 |
< |
qzz_j*(6.0_dp*cz_j*uz_j(3) - 2.0_dp*zhat) ) |
706 |
< |
|
707 |
< |
dudux_j(1) = dudux_j(1) + pref * sw * ri3 * (qxx_j*6.0_dp*cx_j*xhat) |
708 |
< |
dudux_j(2) = dudux_j(2) + pref * sw * ri3 * (qxx_j*6.0_dp*cx_j*yhat) |
709 |
< |
dudux_j(3) = dudux_j(3) + pref * sw * ri3 * (qxx_j*6.0_dp*cx_j*zhat) |
710 |
< |
|
711 |
< |
duduy_j(1) = duduy_j(1) + pref * sw * ri3 * (qyy_j*6.0_dp*cy_j*xhat) |
712 |
< |
duduy_j(2) = duduy_j(2) + pref * sw * ri3 * (qyy_j*6.0_dp*cy_j*yhat) |
713 |
< |
duduy_j(3) = duduy_j(3) + pref * sw * ri3 * (qyy_j*6.0_dp*cy_j*zhat) |
714 |
< |
|
715 |
< |
duduz_j(1) = duduz_j(1) + pref * sw * ri3 * (qzz_j*6.0_dp*cz_j*xhat) |
716 |
< |
duduz_j(2) = duduz_j(2) + pref * sw * ri3 * (qzz_j*6.0_dp*cz_j*yhat) |
717 |
< |
duduz_j(3) = duduz_j(3) + pref * sw * ri3 * (qzz_j*6.0_dp*cz_j*zhat) |
694 |
> |
if (corrMethod .eq. 1) then |
695 |
> |
vterm1 = pref * ri3*( qxx_j * (3.0_dp*cx2 - 1.0_dp) + & |
696 |
> |
qyy_j * (3.0_dp*cy2 - 1.0_dp) + & |
697 |
> |
qzz_j * (3.0_dp*cz2 - 1.0_dp) ) |
698 |
> |
vterm2 = pref * rcuti3*( qxx_j * (3.0_dp*cx2 - 1.0_dp) + & |
699 |
> |
qyy_j * (3.0_dp*cy2 - 1.0_dp) + & |
700 |
> |
qzz_j * (3.0_dp*cz2 - 1.0_dp) ) |
701 |
> |
vpair = vpair + swi*( vterm1 - vterm2 ) |
702 |
> |
epot = epot + ( vterm1 - vterm2 ) |
703 |
> |
|
704 |
> |
dudx = dudx - (5.0_dp * & |
705 |
> |
(vterm1*riji*xhat - vterm2*rcuti2*d(1))) + pref * ( & |
706 |
> |
(ri4 - rcuti4)*(qxx_j*(6.0_dp*cx_j*ux_j(1)) - & |
707 |
> |
qxx_j*2.0_dp*(xhat - rcuti*d(1))) + & |
708 |
> |
(ri4 - rcuti4)*(qyy_j*(6.0_dp*cy_j*uy_j(1)) - & |
709 |
> |
qyy_j*2.0_dp*(xhat - rcuti*d(1))) + & |
710 |
> |
(ri4 - rcuti4)*(qzz_j*(6.0_dp*cz_j*uz_j(1)) - & |
711 |
> |
qzz_j*2.0_dp*(xhat - rcuti*d(1))) ) |
712 |
> |
dudy = dudy - (5.0_dp * & |
713 |
> |
(vterm1*riji*yhat - vterm2*rcuti2*d(2))) + pref * ( & |
714 |
> |
(ri4 - rcuti4)*(qxx_j*(6.0_dp*cx_j*ux_j(2)) - & |
715 |
> |
qxx_j*2.0_dp*(yhat - rcuti*d(2))) + & |
716 |
> |
(ri4 - rcuti4)*(qyy_j*(6.0_dp*cy_j*uy_j(2)) - & |
717 |
> |
qyy_j*2.0_dp*(yhat - rcuti*d(2))) + & |
718 |
> |
(ri4 - rcuti4)*(qzz_j*(6.0_dp*cz_j*uz_j(2)) - & |
719 |
> |
qzz_j*2.0_dp*(yhat - rcuti*d(2))) ) |
720 |
> |
dudz = dudz - (5.0_dp * & |
721 |
> |
(vterm1*riji*zhat - vterm2*rcuti2*d(3))) + pref * ( & |
722 |
> |
(ri4 - rcuti4)*(qxx_j*(6.0_dp*cx_j*ux_j(3)) - & |
723 |
> |
qxx_j*2.0_dp*(zhat - rcuti*d(3))) + & |
724 |
> |
(ri4 - rcuti4)*(qyy_j*(6.0_dp*cy_j*uy_j(3)) - & |
725 |
> |
qyy_j*2.0_dp*(zhat - rcuti*d(3))) + & |
726 |
> |
(ri4 - rcuti4)*(qzz_j*(6.0_dp*cz_j*uz_j(3)) - & |
727 |
> |
qzz_j*2.0_dp*(zhat - rcuti*d(3))) ) |
728 |
> |
|
729 |
> |
dudux_j(1) = dudux_j(1) + pref * (ri3*(qxx_j*6.0_dp*cx_j*xhat) - & |
730 |
> |
rcuti4*(qxx_j*6.0_dp*cx_j*d(1))) |
731 |
> |
dudux_j(2) = dudux_j(2) + pref * (ri3*(qxx_j*6.0_dp*cx_j*yhat) - & |
732 |
> |
rcuti4*(qxx_j*6.0_dp*cx_j*d(2))) |
733 |
> |
dudux_j(3) = dudux_j(3) + pref * (ri3*(qxx_j*6.0_dp*cx_j*zhat) - & |
734 |
> |
rcuti4*(qxx_j*6.0_dp*cx_j*d(3))) |
735 |
> |
|
736 |
> |
duduy_j(1) = duduy_j(1) + pref * (ri3*(qyy_j*6.0_dp*cy_j*xhat) - & |
737 |
> |
rcuti4*(qyy_j*6.0_dp*cx_j*d(1))) |
738 |
> |
duduy_j(2) = duduy_j(2) + pref * (ri3*(qyy_j*6.0_dp*cy_j*yhat) - & |
739 |
> |
rcuti4*(qyy_j*6.0_dp*cx_j*d(2))) |
740 |
> |
duduy_j(3) = duduy_j(3) + pref * (ri3*(qyy_j*6.0_dp*cy_j*zhat) - & |
741 |
> |
rcuti4*(qyy_j*6.0_dp*cx_j*d(3))) |
742 |
> |
|
743 |
> |
duduz_j(1) = duduz_j(1) + pref * (ri3*(qzz_j*6.0_dp*cz_j*xhat) - & |
744 |
> |
rcuti4*(qzz_j*6.0_dp*cx_j*d(1))) |
745 |
> |
duduz_j(2) = duduz_j(2) + pref * (ri3*(qzz_j*6.0_dp*cz_j*yhat) - & |
746 |
> |
rcuti4*(qzz_j*6.0_dp*cx_j*d(2))) |
747 |
> |
duduz_j(3) = duduz_j(3) + pref * (ri3*(qzz_j*6.0_dp*cz_j*zhat) - & |
748 |
> |
rcuti4*(qzz_j*6.0_dp*cx_j*d(3))) |
749 |
> |
|
750 |
> |
else |
751 |
> |
vterm = pref * ri3 * (qxx_j * (3.0_dp*cx2 - 1.0_dp) + & |
752 |
> |
qyy_j * (3.0_dp*cy2 - 1.0_dp) + & |
753 |
> |
qzz_j * (3.0_dp*cz2 - 1.0_dp)) |
754 |
> |
vpair = vpair + swi * vterm |
755 |
> |
epot = epot + vterm |
756 |
> |
|
757 |
> |
dudx = dudx - 5.0_dp*vterm*riji*xhat + pref * ri4 * ( & |
758 |
> |
qxx_j*(6.0_dp*cx_j*ux_j(1) - 2.0_dp*xhat) + & |
759 |
> |
qyy_j*(6.0_dp*cy_j*uy_j(1) - 2.0_dp*xhat) + & |
760 |
> |
qzz_j*(6.0_dp*cz_j*uz_j(1) - 2.0_dp*xhat) ) |
761 |
> |
dudy = dudy - 5.0_dp*vterm*riji*yhat + pref * ri4 * ( & |
762 |
> |
qxx_j*(6.0_dp*cx_j*ux_j(2) - 2.0_dp*yhat) + & |
763 |
> |
qyy_j*(6.0_dp*cy_j*uy_j(2) - 2.0_dp*yhat) + & |
764 |
> |
qzz_j*(6.0_dp*cz_j*uz_j(2) - 2.0_dp*yhat) ) |
765 |
> |
dudz = dudz - 5.0_dp*vterm*riji*zhat + pref * ri4 * ( & |
766 |
> |
qxx_j*(6.0_dp*cx_j*ux_j(3) - 2.0_dp*zhat) + & |
767 |
> |
qyy_j*(6.0_dp*cy_j*uy_j(3) - 2.0_dp*zhat) + & |
768 |
> |
qzz_j*(6.0_dp*cz_j*uz_j(3) - 2.0_dp*zhat) ) |
769 |
> |
|
770 |
> |
dudux_j(1) = dudux_j(1) + pref * ri3*(qxx_j*6.0_dp*cx_j*xhat) |
771 |
> |
dudux_j(2) = dudux_j(2) + pref * ri3*(qxx_j*6.0_dp*cx_j*yhat) |
772 |
> |
dudux_j(3) = dudux_j(3) + pref * ri3*(qxx_j*6.0_dp*cx_j*zhat) |
773 |
> |
|
774 |
> |
duduy_j(1) = duduy_j(1) + pref * ri3*(qyy_j*6.0_dp*cy_j*xhat) |
775 |
> |
duduy_j(2) = duduy_j(2) + pref * ri3*(qyy_j*6.0_dp*cy_j*yhat) |
776 |
> |
duduy_j(3) = duduy_j(3) + pref * ri3*(qyy_j*6.0_dp*cy_j*zhat) |
777 |
> |
|
778 |
> |
duduz_j(1) = duduz_j(1) + pref * ri3*(qzz_j*6.0_dp*cz_j*xhat) |
779 |
> |
duduz_j(2) = duduz_j(2) + pref * ri3*(qzz_j*6.0_dp*cz_j*yhat) |
780 |
> |
duduz_j(3) = duduz_j(3) + pref * ri3*(qzz_j*6.0_dp*cz_j*zhat) |
781 |
> |
|
782 |
> |
endif |
783 |
|
endif |
598 |
– |
|
784 |
|
endif |
785 |
|
|
786 |
|
if (i_is_Dipole) then |
787 |
|
|
788 |
|
if (j_is_Charge) then |
789 |
|
|
790 |
< |
if (i_is_SplitDipole) then |
606 |
< |
BigR = sqrt(r2 + 0.25_dp * d_i * d_i) |
607 |
< |
ri = 1.0_dp / BigR |
608 |
< |
scale = rij * ri |
609 |
< |
else |
610 |
< |
ri = riji |
611 |
< |
scale = 1.0_dp |
612 |
< |
endif |
790 |
> |
pref = sw * pre12 * q_j * mu_i |
791 |
|
|
792 |
< |
ri2 = ri * ri |
793 |
< |
ri3 = ri2 * ri |
794 |
< |
sc2 = scale * scale |
792 |
> |
if (corrMethod .eq. 1) then |
793 |
> |
ri2 = riji * riji |
794 |
> |
ri3 = ri2 * riji |
795 |
|
|
796 |
< |
pref = pre12 * q_j * mu_i |
797 |
< |
vterm = pref * ct_i * ri2 * scale |
798 |
< |
vpair = vpair + vterm |
799 |
< |
epot = epot + sw * vterm |
796 |
> |
vterm = pref * ct_i * (ri2 - rcuti2) |
797 |
> |
vpair = vpair + swi * vterm |
798 |
> |
epot = epot + vterm |
799 |
> |
|
800 |
> |
!! this has a + sign in the () because the rij vector is |
801 |
> |
!! r_j - r_i and the charge-dipole potential takes the origin |
802 |
> |
!! as the point dipole, which is atom j in this case. |
803 |
> |
|
804 |
> |
dudx = dudx + pref * ( ri3*( uz_i(1) - 3.0d0*ct_i*xhat) & |
805 |
> |
- rcuti3*( uz_i(1) - 3.0d0*ct_i*d(1)*rcuti ) ) |
806 |
> |
dudy = dudy + pref * ( ri3*( uz_i(2) - 3.0d0*ct_i*yhat) & |
807 |
> |
- rcuti3*( uz_i(2) - 3.0d0*ct_i*d(2)*rcuti ) ) |
808 |
> |
dudz = dudz + pref * ( ri3*( uz_i(3) - 3.0d0*ct_i*zhat) & |
809 |
> |
- rcuti3*( uz_i(3) - 3.0d0*ct_i*d(3)*rcuti ) ) |
810 |
> |
|
811 |
> |
duduz_i(1) = duduz_i(1) - pref*( ri2*xhat - d(1)*rcuti3 ) |
812 |
> |
duduz_i(2) = duduz_i(2) - pref*( ri2*yhat - d(2)*rcuti3 ) |
813 |
> |
duduz_i(3) = duduz_i(3) - pref*( ri2*zhat - d(3)*rcuti3 ) |
814 |
|
|
623 |
– |
dudx = dudx + pref * sw * ri3 * ( uz_i(1) - 3.0d0 * ct_i * xhat*sc2) |
624 |
– |
dudy = dudy + pref * sw * ri3 * ( uz_i(2) - 3.0d0 * ct_i * yhat*sc2) |
625 |
– |
dudz = dudz + pref * sw * ri3 * ( uz_i(3) - 3.0d0 * ct_i * zhat*sc2) |
626 |
– |
|
627 |
– |
duduz_i(1) = duduz_i(1) + pref * sw * ri2 * xhat * scale |
628 |
– |
duduz_i(2) = duduz_i(2) + pref * sw * ri2 * yhat * scale |
629 |
– |
duduz_i(3) = duduz_i(3) + pref * sw * ri2 * zhat * scale |
630 |
– |
endif |
631 |
– |
|
632 |
– |
if (j_is_Dipole) then |
633 |
– |
|
634 |
– |
if (i_is_SplitDipole) then |
635 |
– |
if (j_is_SplitDipole) then |
636 |
– |
BigR = sqrt(r2 + 0.25_dp * d_i * d_i + 0.25_dp * d_j * d_j) |
637 |
– |
else |
638 |
– |
BigR = sqrt(r2 + 0.25_dp * d_i * d_i) |
639 |
– |
endif |
640 |
– |
ri = 1.0_dp / BigR |
641 |
– |
scale = rij * ri |
815 |
|
else |
816 |
< |
if (j_is_SplitDipole) then |
817 |
< |
BigR = sqrt(r2 + 0.25_dp * d_j * d_j) |
816 |
> |
if (i_is_SplitDipole) then |
817 |
> |
BigR = sqrt(r2 + 0.25_dp * d_i * d_i) |
818 |
|
ri = 1.0_dp / BigR |
819 |
< |
scale = rij * ri |
820 |
< |
else |
819 |
> |
scale = rij * ri |
820 |
> |
else |
821 |
|
ri = riji |
822 |
|
scale = 1.0_dp |
823 |
|
endif |
824 |
+ |
|
825 |
+ |
ri2 = ri * ri |
826 |
+ |
ri3 = ri2 * ri |
827 |
+ |
sc2 = scale * scale |
828 |
+ |
|
829 |
+ |
vterm = pref * ct_i * ri2 * scale |
830 |
+ |
vpair = vpair + swi * vterm |
831 |
+ |
epot = epot + vterm |
832 |
+ |
|
833 |
+ |
dudx = dudx + pref * ri3 * ( uz_i(1) - 3.0d0 * ct_i * xhat*sc2) |
834 |
+ |
dudy = dudy + pref * ri3 * ( uz_i(2) - 3.0d0 * ct_i * yhat*sc2) |
835 |
+ |
dudz = dudz + pref * ri3 * ( uz_i(3) - 3.0d0 * ct_i * zhat*sc2) |
836 |
+ |
|
837 |
+ |
duduz_i(1) = duduz_i(1) + pref * ri2 * xhat * scale |
838 |
+ |
duduz_i(2) = duduz_i(2) + pref * ri2 * yhat * scale |
839 |
+ |
duduz_i(3) = duduz_i(3) + pref * ri2 * zhat * scale |
840 |
|
endif |
841 |
+ |
endif |
842 |
|
|
843 |
< |
ct_ij = uz_i(1)*uz_j(1) + uz_i(2)*uz_j(2) + uz_i(3)*uz_j(3) |
843 |
> |
if (j_is_Dipole) then |
844 |
|
|
845 |
< |
ri2 = ri * ri |
656 |
< |
ri3 = ri2 * ri |
657 |
< |
ri4 = ri2 * ri2 |
658 |
< |
sc2 = scale * scale |
845 |
> |
pref = sw * pre22 * mu_i * mu_j |
846 |
|
|
847 |
< |
pref = pre22 * mu_i * mu_j |
848 |
< |
vterm = pref * ri3 * (ct_ij - 3.0d0 * ct_i * ct_j * sc2) |
849 |
< |
vpair = vpair + vterm |
850 |
< |
epot = epot + sw * vterm |
847 |
> |
if (corrMethod .eq. 1) then |
848 |
> |
ri2 = riji * riji |
849 |
> |
ri3 = ri2 * riji |
850 |
> |
ri4 = ri2 * ri2 |
851 |
|
|
852 |
< |
a1 = 5.0d0 * ct_i * ct_j * sc2 - ct_ij |
853 |
< |
|
854 |
< |
dudx = dudx + switcher*pref*sw*3.0d0*ri4*scale & |
855 |
< |
*(a1*xhat-ct_i*uz_j(1)-ct_j*uz_i(1)) + vterm*dswitcher |
856 |
< |
dudy = dudy + switcher*pref*sw*3.0d0*ri4*scale & |
857 |
< |
*(a1*yhat-ct_i*uz_j(2)-ct_j*uz_i(2)) + vterm*dswitcher |
858 |
< |
dudz = dudz + switcher*pref*sw*3.0d0*ri4*scale & |
859 |
< |
*(a1*zhat-ct_i*uz_j(3)-ct_j*uz_i(3)) + vterm*dswitcher |
860 |
< |
|
861 |
< |
duduz_i(1) = duduz_i(1) + switcher*pref*sw*ri3 & |
862 |
< |
*(uz_j(1) - 3.0d0*ct_j*xhat*sc2) |
863 |
< |
duduz_i(2) = duduz_i(2) + switcher*pref*sw*ri3 & |
864 |
< |
*(uz_j(2) - 3.0d0*ct_j*yhat*sc2) |
865 |
< |
duduz_i(3) = duduz_i(3) + switcher*pref*sw*ri3 & |
866 |
< |
*(uz_j(3) - 3.0d0*ct_j*zhat*sc2) |
867 |
< |
|
868 |
< |
duduz_j(1) = duduz_j(1) + switcher*pref*sw*ri3 & |
869 |
< |
*(uz_i(1) - 3.0d0*ct_i*xhat*sc2) |
870 |
< |
duduz_j(2) = duduz_j(2) + switcher*pref*sw*ri3 & |
871 |
< |
*(uz_i(2) - 3.0d0*ct_i*yhat*sc2) |
872 |
< |
duduz_j(3) = duduz_j(3) + switcher*pref*sw*ri3 & |
873 |
< |
*(uz_i(3) - 3.0d0*ct_i*zhat*sc2) |
852 |
> |
vterm = pref * (ri3 - rcuti3) * (ct_ij - 3.0d0 * ct_i * ct_j) |
853 |
> |
vpair = vpair + swi * vterm |
854 |
> |
epot = epot + vterm |
855 |
> |
|
856 |
> |
a1 = 5.0d0 * ct_i * ct_j - ct_ij |
857 |
> |
|
858 |
> |
dudx = dudx + pref*3.0d0*ri4 & |
859 |
> |
*(a1*xhat-ct_i*uz_j(1)-ct_j*uz_i(1)) - & |
860 |
> |
pref*3.0d0*rcuti4*(a1*rcuti*d(1)-ct_i*uz_j(1)-ct_j*uz_i(1)) |
861 |
> |
dudy = dudy + pref*3.0d0*ri4 & |
862 |
> |
*(a1*yhat-ct_i*uz_j(2)-ct_j*uz_i(2)) - & |
863 |
> |
pref*3.0d0*rcuti4*(a1*rcuti*d(2)-ct_i*uz_j(2)-ct_j*uz_i(2)) |
864 |
> |
dudz = dudz + pref*3.0d0*ri4 & |
865 |
> |
*(a1*zhat-ct_i*uz_j(3)-ct_j*uz_i(3)) - & |
866 |
> |
pref*3.0d0*rcuti4*(a1*rcuti*d(3)-ct_i*uz_j(3)-ct_j*uz_i(3)) |
867 |
> |
|
868 |
> |
duduz_i(1) = duduz_i(1) + pref*(ri3*(uz_j(1) - 3.0d0*ct_j*xhat) & |
869 |
> |
- rcuti3*(uz_j(1) - 3.0d0*ct_j*d(1)*rcuti)) |
870 |
> |
duduz_i(2) = duduz_i(2) + pref*(ri3*(uz_j(2) - 3.0d0*ct_j*yhat) & |
871 |
> |
- rcuti3*(uz_j(2) - 3.0d0*ct_j*d(2)*rcuti)) |
872 |
> |
duduz_i(3) = duduz_i(3) + pref*(ri3*(uz_j(3) - 3.0d0*ct_j*zhat) & |
873 |
> |
- rcuti3*(uz_j(3) - 3.0d0*ct_j*d(3)*rcuti)) |
874 |
> |
duduz_j(1) = duduz_j(1) + pref*(ri3*(uz_i(1) - 3.0d0*ct_i*xhat) & |
875 |
> |
- rcuti3*(uz_i(1) - 3.0d0*ct_i*d(1)*rcuti)) |
876 |
> |
duduz_j(2) = duduz_j(2) + pref*(ri3*(uz_i(2) - 3.0d0*ct_i*yhat) & |
877 |
> |
- rcuti3*(uz_i(2) - 3.0d0*ct_i*d(2)*rcuti)) |
878 |
> |
duduz_j(3) = duduz_j(3) + pref*(ri3*(uz_i(3) - 3.0d0*ct_i*zhat) & |
879 |
> |
- rcuti3*(uz_i(3) - 3.0d0*ct_i*d(3)*rcuti)) |
880 |
> |
else |
881 |
> |
|
882 |
> |
if (i_is_SplitDipole) then |
883 |
> |
if (j_is_SplitDipole) then |
884 |
> |
BigR = sqrt(r2 + 0.25_dp * d_i * d_i + 0.25_dp * d_j * d_j) |
885 |
> |
else |
886 |
> |
BigR = sqrt(r2 + 0.25_dp * d_i * d_i) |
887 |
> |
endif |
888 |
> |
ri = 1.0_dp / BigR |
889 |
> |
scale = rij * ri |
890 |
> |
else |
891 |
> |
if (j_is_SplitDipole) then |
892 |
> |
BigR = sqrt(r2 + 0.25_dp * d_j * d_j) |
893 |
> |
ri = 1.0_dp / BigR |
894 |
> |
scale = rij * ri |
895 |
> |
else |
896 |
> |
ri = riji |
897 |
> |
scale = 1.0_dp |
898 |
> |
endif |
899 |
> |
endif |
900 |
> |
|
901 |
> |
ct_ij = uz_i(1)*uz_j(1) + uz_i(2)*uz_j(2) + uz_i(3)*uz_j(3) |
902 |
> |
|
903 |
> |
ri2 = ri * ri |
904 |
> |
ri3 = ri2 * ri |
905 |
> |
ri4 = ri2 * ri2 |
906 |
> |
sc2 = scale * scale |
907 |
> |
|
908 |
> |
vterm = pref * ri3 * (ct_ij - 3.0d0 * ct_i * ct_j * sc2) |
909 |
> |
vpair = vpair + swi * vterm |
910 |
> |
epot = epot + vterm |
911 |
> |
|
912 |
> |
a1 = 5.0d0 * ct_i * ct_j * sc2 - ct_ij |
913 |
> |
|
914 |
> |
dudx = dudx + pref*3.0d0*ri4*scale & |
915 |
> |
*(a1*xhat-ct_i*uz_j(1)-ct_j*uz_i(1)) |
916 |
> |
dudy = dudy + pref*3.0d0*ri4*scale & |
917 |
> |
*(a1*yhat-ct_i*uz_j(2)-ct_j*uz_i(2)) |
918 |
> |
dudz = dudz + pref*3.0d0*ri4*scale & |
919 |
> |
*(a1*zhat-ct_i*uz_j(3)-ct_j*uz_i(3)) |
920 |
> |
|
921 |
> |
duduz_i(1) = duduz_i(1) + pref*ri3 & |
922 |
> |
*(uz_j(1) - 3.0d0*ct_j*xhat*sc2) |
923 |
> |
duduz_i(2) = duduz_i(2) + pref*ri3 & |
924 |
> |
*(uz_j(2) - 3.0d0*ct_j*yhat*sc2) |
925 |
> |
duduz_i(3) = duduz_i(3) + pref*ri3 & |
926 |
> |
*(uz_j(3) - 3.0d0*ct_j*zhat*sc2) |
927 |
> |
|
928 |
> |
duduz_j(1) = duduz_j(1) + pref*ri3 & |
929 |
> |
*(uz_i(1) - 3.0d0*ct_i*xhat*sc2) |
930 |
> |
duduz_j(2) = duduz_j(2) + pref*ri3 & |
931 |
> |
*(uz_i(2) - 3.0d0*ct_i*yhat*sc2) |
932 |
> |
duduz_j(3) = duduz_j(3) + pref*ri3 & |
933 |
> |
*(uz_i(3) - 3.0d0*ct_i*zhat*sc2) |
934 |
> |
endif |
935 |
|
endif |
688 |
– |
|
936 |
|
endif |
937 |
|
|
938 |
|
if (i_is_Quadrupole) then |
945 |
|
cy2 = cy_i * cy_i |
946 |
|
cz2 = cz_i * cz_i |
947 |
|
|
948 |
< |
pref = pre14 * q_j / 3.0_dp |
702 |
< |
vterm = pref * ri3 * (qxx_i * (3.0_dp*cx2 - 1.0_dp) + & |
703 |
< |
qyy_i * (3.0_dp*cy2 - 1.0_dp) + & |
704 |
< |
qzz_i * (3.0_dp*cz2 - 1.0_dp)) |
705 |
< |
vpair = vpair + vterm |
706 |
< |
epot = epot + sw * vterm |
948 |
> |
pref = sw * pre14 * q_j / 3.0_dp |
949 |
|
|
950 |
< |
dudx = dudx - 5.0_dp*sw*vterm*riji*xhat + pref * sw * ri4 * ( & |
951 |
< |
qxx_i*(6.0_dp*cx_i*ux_i(1) - 2.0_dp*xhat) + & |
952 |
< |
qyy_i*(6.0_dp*cy_i*uy_i(1) - 2.0_dp*xhat) + & |
953 |
< |
qzz_i*(6.0_dp*cz_i*uz_i(1) - 2.0_dp*xhat) ) |
954 |
< |
dudy = dudy - 5.0_dp*sw*vterm*riji*yhat + pref * sw * ri4 * ( & |
955 |
< |
qxx_i*(6.0_dp*cx_i*ux_i(2) - 2.0_dp*yhat) + & |
956 |
< |
qyy_i*(6.0_dp*cy_i*uy_i(2) - 2.0_dp*yhat) + & |
957 |
< |
qzz_i*(6.0_dp*cz_i*uz_i(2) - 2.0_dp*yhat) ) |
958 |
< |
dudz = dudz - 5.0_dp*sw*vterm*riji*zhat + pref * sw * ri4 * ( & |
959 |
< |
qxx_i*(6.0_dp*cx_i*ux_i(3) - 2.0_dp*zhat) + & |
960 |
< |
qyy_i*(6.0_dp*cy_i*uy_i(3) - 2.0_dp*zhat) + & |
961 |
< |
qzz_i*(6.0_dp*cz_i*uz_i(3) - 2.0_dp*zhat) ) |
950 |
> |
if (corrMethod .eq. 1) then |
951 |
> |
vterm1 = pref * ri3*( qxx_i * (3.0_dp*cx2 - 1.0_dp) + & |
952 |
> |
qyy_i * (3.0_dp*cy2 - 1.0_dp) + & |
953 |
> |
qzz_i * (3.0_dp*cz2 - 1.0_dp) ) |
954 |
> |
vterm2 = pref * rcuti3*( qxx_i * (3.0_dp*cx2 - 1.0_dp) + & |
955 |
> |
qyy_i * (3.0_dp*cy2 - 1.0_dp) + & |
956 |
> |
qzz_i * (3.0_dp*cz2 - 1.0_dp) ) |
957 |
> |
vpair = vpair + swi * ( vterm1 - vterm2 ) |
958 |
> |
epot = epot + ( vterm1 - vterm2 ) |
959 |
> |
|
960 |
> |
dudx = dudx - (5.0_dp*(vterm1*riji*xhat - vterm2*rcuti2*d(1))) + & |
961 |
> |
pref * ( (ri4 - rcuti4)*(qxx_i*(6.0_dp*cx_i*ux_i(1)) - & |
962 |
> |
qxx_i*2.0_dp*(xhat - rcuti*d(1))) + & |
963 |
> |
(ri4 - rcuti4)*(qyy_i*(6.0_dp*cy_i*uy_i(1)) - & |
964 |
> |
qyy_i*2.0_dp*(xhat - rcuti*d(1))) + & |
965 |
> |
(ri4 - rcuti4)*(qzz_i*(6.0_dp*cz_i*uz_i(1)) - & |
966 |
> |
qzz_i*2.0_dp*(xhat - rcuti*d(1))) ) |
967 |
> |
dudy = dudy - (5.0_dp*(vterm1*riji*yhat - vterm2*rcuti2*d(2))) + & |
968 |
> |
pref * ( (ri4 - rcuti4)*(qxx_i*(6.0_dp*cx_i*ux_i(2)) - & |
969 |
> |
qxx_i*2.0_dp*(yhat - rcuti*d(2))) + & |
970 |
> |
(ri4 - rcuti4)*(qyy_i*(6.0_dp*cy_i*uy_i(2)) - & |
971 |
> |
qyy_i*2.0_dp*(yhat - rcuti*d(2))) + & |
972 |
> |
(ri4 - rcuti4)*(qzz_i*(6.0_dp*cz_i*uz_i(2)) - & |
973 |
> |
qzz_i*2.0_dp*(yhat - rcuti*d(2))) ) |
974 |
> |
dudz = dudz - (5.0_dp*(vterm1*riji*zhat - vterm2*rcuti2*d(3))) + & |
975 |
> |
pref * ( (ri4 - rcuti4)*(qxx_i*(6.0_dp*cx_i*ux_i(3)) - & |
976 |
> |
qxx_i*2.0_dp*(zhat - rcuti*d(3))) + & |
977 |
> |
(ri4 - rcuti4)*(qyy_i*(6.0_dp*cy_i*uy_i(3)) - & |
978 |
> |
qyy_i*2.0_dp*(zhat - rcuti*d(3))) + & |
979 |
> |
(ri4 - rcuti4)*(qzz_i*(6.0_dp*cz_i*uz_i(3)) - & |
980 |
> |
qzz_i*2.0_dp*(zhat - rcuti*d(3))) ) |
981 |
> |
|
982 |
> |
dudux_i(1) = dudux_i(1) + pref * (ri3*(qxx_i*6.0_dp*cx_i*xhat) - & |
983 |
> |
rcuti4*(qxx_i*6.0_dp*cx_i*d(1))) |
984 |
> |
dudux_i(2) = dudux_i(2) + pref * (ri3*(qxx_i*6.0_dp*cx_i*yhat) - & |
985 |
> |
rcuti4*(qxx_i*6.0_dp*cx_i*d(2))) |
986 |
> |
dudux_i(3) = dudux_i(3) + pref * (ri3*(qxx_i*6.0_dp*cx_i*zhat) - & |
987 |
> |
rcuti4*(qxx_i*6.0_dp*cx_i*d(3))) |
988 |
> |
|
989 |
> |
duduy_i(1) = duduy_i(1) + pref * (ri3*(qyy_i*6.0_dp*cy_i*xhat) - & |
990 |
> |
rcuti4*(qyy_i*6.0_dp*cx_i*d(1))) |
991 |
> |
duduy_i(2) = duduy_i(2) + pref * (ri3*(qyy_i*6.0_dp*cy_i*yhat) - & |
992 |
> |
rcuti4*(qyy_i*6.0_dp*cx_i*d(2))) |
993 |
> |
duduy_i(3) = duduy_i(3) + pref * (ri3*(qyy_i*6.0_dp*cy_i*zhat) - & |
994 |
> |
rcuti4*(qyy_i*6.0_dp*cx_i*d(3))) |
995 |
> |
|
996 |
> |
duduz_i(1) = duduz_i(1) + pref * (ri3*(qzz_i*6.0_dp*cz_i*xhat) - & |
997 |
> |
rcuti4*(qzz_i*6.0_dp*cx_i*d(1))) |
998 |
> |
duduz_i(2) = duduz_i(2) + pref * (ri3*(qzz_i*6.0_dp*cz_i*yhat) - & |
999 |
> |
rcuti4*(qzz_i*6.0_dp*cx_i*d(2))) |
1000 |
> |
duduz_i(3) = duduz_i(3) + pref * (ri3*(qzz_i*6.0_dp*cz_i*zhat) - & |
1001 |
> |
rcuti4*(qzz_i*6.0_dp*cx_i*d(3))) |
1002 |
|
|
1003 |
< |
dudux_i(1) = dudux_i(1) + pref * sw * ri3 * (qxx_i*6.0_dp*cx_i*xhat) |
1004 |
< |
dudux_i(2) = dudux_i(2) + pref * sw * ri3 * (qxx_i*6.0_dp*cx_i*yhat) |
1005 |
< |
dudux_i(3) = dudux_i(3) + pref * sw * ri3 * (qxx_i*6.0_dp*cx_i*zhat) |
1006 |
< |
|
1007 |
< |
duduy_i(1) = duduy_i(1) + pref * sw * ri3 * (qyy_i*6.0_dp*cy_i*xhat) |
1008 |
< |
duduy_i(2) = duduy_i(2) + pref * sw * ri3 * (qyy_i*6.0_dp*cy_i*yhat) |
1009 |
< |
duduy_i(3) = duduy_i(3) + pref * sw * ri3 * (qyy_i*6.0_dp*cy_i*zhat) |
1010 |
< |
|
1011 |
< |
duduz_i(1) = duduz_i(1) + pref * sw * ri3 * (qzz_i*6.0_dp*cz_i*xhat) |
1012 |
< |
duduz_i(2) = duduz_i(2) + pref * sw * ri3 * (qzz_i*6.0_dp*cz_i*yhat) |
1013 |
< |
duduz_i(3) = duduz_i(3) + pref * sw * ri3 * (qzz_i*6.0_dp*cz_i*zhat) |
1003 |
> |
else |
1004 |
> |
vterm = pref * ri3 * (qxx_i * (3.0_dp*cx2 - 1.0_dp) + & |
1005 |
> |
qyy_i * (3.0_dp*cy2 - 1.0_dp) + & |
1006 |
> |
qzz_i * (3.0_dp*cz2 - 1.0_dp)) |
1007 |
> |
vpair = vpair + swi * vterm |
1008 |
> |
epot = epot + vterm |
1009 |
> |
|
1010 |
> |
dudx = dudx - 5.0_dp*vterm*riji*xhat + pref * ri4 * ( & |
1011 |
> |
qxx_i*(6.0_dp*cx_i*ux_i(1) - 2.0_dp*xhat) + & |
1012 |
> |
qyy_i*(6.0_dp*cy_i*uy_i(1) - 2.0_dp*xhat) + & |
1013 |
> |
qzz_i*(6.0_dp*cz_i*uz_i(1) - 2.0_dp*xhat) ) |
1014 |
> |
dudy = dudy - 5.0_dp*vterm*riji*yhat + pref * ri4 * ( & |
1015 |
> |
qxx_i*(6.0_dp*cx_i*ux_i(2) - 2.0_dp*yhat) + & |
1016 |
> |
qyy_i*(6.0_dp*cy_i*uy_i(2) - 2.0_dp*yhat) + & |
1017 |
> |
qzz_i*(6.0_dp*cz_i*uz_i(2) - 2.0_dp*yhat) ) |
1018 |
> |
dudz = dudz - 5.0_dp*vterm*riji*zhat + pref * ri4 * ( & |
1019 |
> |
qxx_i*(6.0_dp*cx_i*ux_i(3) - 2.0_dp*zhat) + & |
1020 |
> |
qyy_i*(6.0_dp*cy_i*uy_i(3) - 2.0_dp*zhat) + & |
1021 |
> |
qzz_i*(6.0_dp*cz_i*uz_i(3) - 2.0_dp*zhat) ) |
1022 |
> |
|
1023 |
> |
dudux_i(1) = dudux_i(1) + pref * ri3*(qxx_i*6.0_dp*cx_i*xhat) |
1024 |
> |
dudux_i(2) = dudux_i(2) + pref * ri3*(qxx_i*6.0_dp*cx_i*yhat) |
1025 |
> |
dudux_i(3) = dudux_i(3) + pref * ri3*(qxx_i*6.0_dp*cx_i*zhat) |
1026 |
> |
|
1027 |
> |
duduy_i(1) = duduy_i(1) + pref * ri3*(qyy_i*6.0_dp*cy_i*xhat) |
1028 |
> |
duduy_i(2) = duduy_i(2) + pref * ri3*(qyy_i*6.0_dp*cy_i*yhat) |
1029 |
> |
duduy_i(3) = duduy_i(3) + pref * ri3*(qyy_i*6.0_dp*cy_i*zhat) |
1030 |
> |
|
1031 |
> |
duduz_i(1) = duduz_i(1) + pref * ri3*(qzz_i*6.0_dp*cz_i*xhat) |
1032 |
> |
duduz_i(2) = duduz_i(2) + pref * ri3*(qzz_i*6.0_dp*cz_i*yhat) |
1033 |
> |
duduz_i(3) = duduz_i(3) + pref * ri3*(qzz_i*6.0_dp*cz_i*zhat) |
1034 |
> |
endif |
1035 |
|
endif |
1036 |
|
endif |
1037 |
|
|
1153 |
|
|
1154 |
|
! distances must be in angstroms |
1155 |
|
rl = 2.75d0 |
1156 |
< |
ru = 2.85d0 |
1157 |
< |
mulow = 3.3856d0 ! 1.84 * 1.84 |
1156 |
> |
ru = 3.75d0 |
1157 |
> |
mulow = 0.0d0 !3.3856d0 ! 1.84 * 1.84 |
1158 |
|
minRatio = mulow / (mu*mu) |
1159 |
|
scaleVal = 1.0d0 - minRatio |
1160 |
|
|