50 |
|
!! @author Matthew Meineke |
51 |
|
!! @author Christopher Fennell |
52 |
|
!! @author J. Daniel Gezelter |
53 |
< |
!! @version $Id: sticky.F90,v 1.5 2005-03-12 19:05:16 chrisfen Exp $, $Date: 2005-03-12 19:05:16 $, $Name: not supported by cvs2svn $, $Revision: 1.5 $ |
53 |
> |
!! @version $Id: sticky.F90,v 1.8 2005-05-05 14:47:35 chrisfen Exp $, $Date: 2005-05-05 14:47:35 $, $Name: not supported by cvs2svn $, $Revision: 1.8 $ |
54 |
|
|
55 |
|
module sticky |
56 |
|
|
69 |
|
|
70 |
|
public :: newStickyType |
71 |
|
public :: do_sticky_pair |
72 |
+ |
public :: destroyStickyTypes |
73 |
+ |
public :: do_sticky_power_pair |
74 |
|
|
75 |
|
|
76 |
|
type :: StickyList |
84 |
|
real( kind = dp ) :: rup = 0.0_dp |
85 |
|
real( kind = dp ) :: rbig = 0.0_dp |
86 |
|
end type StickyList |
87 |
< |
|
87 |
> |
|
88 |
|
type(StickyList), dimension(:),allocatable :: StickyMap |
89 |
|
|
90 |
|
contains |
98 |
|
real( kind = dp ), intent(in) :: rlp, rup |
99 |
|
integer :: nATypes, myATID |
100 |
|
|
101 |
< |
|
101 |
> |
|
102 |
|
isError = 0 |
103 |
|
myATID = getFirstMatchingElement(atypes, "c_ident", c_ident) |
104 |
< |
|
104 |
> |
|
105 |
|
!! Be simple-minded and assume that we need a StickyMap that |
106 |
|
!! is the same size as the total number of atom types |
107 |
|
|
130 |
|
StickyMap(myATID)%c_ident = c_ident |
131 |
|
|
132 |
|
! we could pass all 5 parameters if we felt like it... |
133 |
< |
|
133 |
> |
|
134 |
|
StickyMap(myATID)%w0 = w0 |
135 |
|
StickyMap(myATID)%v0 = v0 |
136 |
|
StickyMap(myATID)%v0p = v0p |
144 |
|
else |
145 |
|
StickyMap(myATID)%rbig = StickyMap(myATID)%rup |
146 |
|
endif |
147 |
< |
|
147 |
> |
|
148 |
|
return |
149 |
|
end subroutine newStickyType |
150 |
|
|
151 |
|
subroutine do_sticky_pair(atom1, atom2, d, rij, r2, sw, vpair, fpair, & |
152 |
|
pot, A, f, t, do_pot) |
153 |
< |
|
153 |
> |
|
154 |
|
!! This routine does only the sticky portion of the SSD potential |
155 |
|
!! [Chandra and Ichiye, J. Chem. Phys. 111, 2701 (1999)]. |
156 |
|
!! The Lennard-Jones and dipolar interaction must be handled separately. |
157 |
< |
|
157 |
> |
|
158 |
|
!! We assume that the rotation matrices have already been calculated |
159 |
|
!! and placed in the A array. |
160 |
|
|
188 |
|
real (kind=dp) :: radcomxj, radcomyj, radcomzj |
189 |
|
integer :: id1, id2 |
190 |
|
integer :: me1, me2 |
191 |
< |
real (kind=dp) :: w0, v0, v0p, rl, ru, rlp, rup, rbig |
191 |
> |
real (kind=dp) :: w0, v0, v0p, rl, ru, rlp, rup, rbig |
192 |
|
|
193 |
< |
if (.not.allocated(StickyMap)) then |
193 |
> |
if (.not.allocated(StickyMap)) then |
194 |
|
call handleError("sticky", "no StickyMap was present before first call of do_sticky_pair!") |
195 |
|
return |
196 |
|
end if |
197 |
< |
|
197 |
> |
|
198 |
|
#ifdef IS_MPI |
199 |
|
me1 = atid_Row(atom1) |
200 |
|
me2 = atid_Col(atom2) |
462 |
|
id1 = atom1 |
463 |
|
id2 = atom2 |
464 |
|
#endif |
465 |
< |
|
465 |
> |
|
466 |
|
if (molMembershipList(id1) .ne. molMembershipList(id2)) then |
467 |
< |
|
467 |
> |
|
468 |
|
fpair(1) = fpair(1) + fxradial |
469 |
|
fpair(2) = fpair(2) + fyradial |
470 |
|
fpair(3) = fpair(3) + fzradial |
471 |
< |
|
471 |
> |
|
472 |
|
endif |
473 |
|
endif |
474 |
|
end subroutine do_sticky_pair |
475 |
|
|
476 |
|
!! calculates the switching functions and their derivatives for a given |
477 |
|
subroutine calc_sw_fnc(r, rl, ru, rlp, rup, s, sp, dsdr, dspdr) |
478 |
< |
|
478 |
> |
|
479 |
|
real (kind=dp), intent(in) :: r, rl, ru, rlp, rup |
480 |
|
real (kind=dp), intent(inout) :: s, sp, dsdr, dspdr |
481 |
< |
|
481 |
> |
|
482 |
|
! distances must be in angstroms |
483 |
< |
|
483 |
> |
|
484 |
|
if (r.lt.rl) then |
485 |
|
s = 1.0d0 |
486 |
|
dsdr = 0.0d0 |
504 |
|
((rup - rlp)**3) |
505 |
|
dspdr = 6.0d0*(r-rup)*(r-rlp)/((rup - rlp)**3) |
506 |
|
endif |
507 |
< |
|
507 |
> |
|
508 |
|
return |
509 |
|
end subroutine calc_sw_fnc |
510 |
+ |
|
511 |
+ |
subroutine destroyStickyTypes() |
512 |
+ |
if(allocated(StickyMap)) deallocate(StickyMap) |
513 |
+ |
end subroutine destroyStickyTypes |
514 |
+ |
|
515 |
+ |
subroutine do_sticky_power_pair(atom1, atom2, d, rij, r2, sw, vpair, fpair, & |
516 |
+ |
pot, A, f, t, do_pot) |
517 |
+ |
!! We assume that the rotation matrices have already been calculated |
518 |
+ |
!! and placed in the A array. |
519 |
+ |
|
520 |
+ |
!! i and j are pointers to the two SSD atoms |
521 |
+ |
|
522 |
+ |
integer, intent(in) :: atom1, atom2 |
523 |
+ |
real (kind=dp), intent(inout) :: rij, r2 |
524 |
+ |
real (kind=dp), dimension(3), intent(in) :: d |
525 |
+ |
real (kind=dp), dimension(3), intent(inout) :: fpair |
526 |
+ |
real (kind=dp) :: pot, vpair, sw |
527 |
+ |
real (kind=dp), dimension(9,nLocal) :: A |
528 |
+ |
real (kind=dp), dimension(3,nLocal) :: f |
529 |
+ |
real (kind=dp), dimension(3,nLocal) :: t |
530 |
+ |
logical, intent(in) :: do_pot |
531 |
+ |
|
532 |
+ |
real (kind=dp) :: xi, yi, zi, xj, yj, zj, xi2, yi2, zi2, xj2, yj2, zj2 |
533 |
+ |
real (kind=dp) :: r3, r5, r6, s, sp, dsdr, dspdr |
534 |
+ |
real (kind=dp) :: wi, wj, w, wip, wjp, wp, wi2, wj2 |
535 |
+ |
real (kind=dp) :: dwidx, dwidy, dwidz, dwjdx, dwjdy, dwjdz |
536 |
+ |
real (kind=dp) :: dwipdx, dwipdy, dwipdz, dwjpdx, dwjpdy, dwjpdz |
537 |
+ |
real (kind=dp) :: dwidux, dwiduy, dwiduz, dwjdux, dwjduy, dwjduz |
538 |
+ |
real (kind=dp) :: dwipdux, dwipduy, dwipduz, dwjpdux, dwjpduy, dwjpduz |
539 |
+ |
real (kind=dp) :: zif, zis, zjf, zjs, uglyi, uglyj |
540 |
+ |
real (kind=dp) :: drdx, drdy, drdz |
541 |
+ |
real (kind=dp) :: txi, tyi, tzi, txj, tyj, tzj |
542 |
+ |
real (kind=dp) :: fxii, fyii, fzii, fxjj, fyjj, fzjj |
543 |
+ |
real (kind=dp) :: fxij, fyij, fzij, fxji, fyji, fzji |
544 |
+ |
real (kind=dp) :: fxradial, fyradial, fzradial |
545 |
+ |
real (kind=dp) :: rijtest, rjitest |
546 |
+ |
real (kind=dp) :: radcomxi, radcomyi, radcomzi |
547 |
+ |
real (kind=dp) :: radcomxj, radcomyj, radcomzj |
548 |
+ |
integer :: id1, id2 |
549 |
+ |
integer :: me1, me2 |
550 |
+ |
real (kind=dp) :: w0, v0, v0p, rl, ru, rlp, rup, rbig |
551 |
+ |
|
552 |
+ |
if (.not.allocated(StickyMap)) then |
553 |
+ |
call handleError("sticky", "no StickyMap was present before first call of do_sticky_power_pair!") |
554 |
+ |
return |
555 |
+ |
end if |
556 |
+ |
|
557 |
+ |
#ifdef IS_MPI |
558 |
+ |
me1 = atid_Row(atom1) |
559 |
+ |
me2 = atid_Col(atom2) |
560 |
+ |
#else |
561 |
+ |
me1 = atid(atom1) |
562 |
+ |
me2 = atid(atom2) |
563 |
+ |
#endif |
564 |
+ |
|
565 |
+ |
if (me1.eq.me2) then |
566 |
+ |
w0 = StickyMap(me1)%w0 |
567 |
+ |
v0 = StickyMap(me1)%v0 |
568 |
+ |
v0p = StickyMap(me1)%v0p |
569 |
+ |
rl = StickyMap(me1)%rl |
570 |
+ |
ru = StickyMap(me1)%ru |
571 |
+ |
rlp = StickyMap(me1)%rlp |
572 |
+ |
rup = StickyMap(me1)%rup |
573 |
+ |
rbig = StickyMap(me1)%rbig |
574 |
+ |
else |
575 |
+ |
! This is silly, but if you want 2 sticky types in your |
576 |
+ |
! simulation, we'll let you do it with the Lorentz- |
577 |
+ |
! Berthelot mixing rules. |
578 |
+ |
! (Warning: you'll be SLLLLLLLLLLLLLLLOOOOOOOOOOWWWWWWWWWWW) |
579 |
+ |
rl = 0.5_dp * ( StickyMap(me1)%rl + StickyMap(me2)%rl ) |
580 |
+ |
ru = 0.5_dp * ( StickyMap(me1)%ru + StickyMap(me2)%ru ) |
581 |
+ |
rlp = 0.5_dp * ( StickyMap(me1)%rlp + StickyMap(me2)%rlp ) |
582 |
+ |
rup = 0.5_dp * ( StickyMap(me1)%rup + StickyMap(me2)%rup ) |
583 |
+ |
rbig = max(ru, rup) |
584 |
+ |
w0 = sqrt( StickyMap(me1)%w0 * StickyMap(me2)%w0 ) |
585 |
+ |
v0 = sqrt( StickyMap(me1)%v0 * StickyMap(me2)%v0 ) |
586 |
+ |
v0p = sqrt( StickyMap(me1)%v0p * StickyMap(me2)%v0p ) |
587 |
+ |
endif |
588 |
+ |
|
589 |
+ |
if ( rij .LE. rbig ) then |
590 |
+ |
|
591 |
+ |
r3 = r2*rij |
592 |
+ |
r5 = r3*r2 |
593 |
+ |
|
594 |
+ |
drdx = d(1) / rij |
595 |
+ |
drdy = d(2) / rij |
596 |
+ |
drdz = d(3) / rij |
597 |
+ |
|
598 |
+ |
#ifdef IS_MPI |
599 |
+ |
! rotate the inter-particle separation into the two different |
600 |
+ |
! body-fixed coordinate systems: |
601 |
+ |
|
602 |
+ |
xi = A_row(1,atom1)*d(1) + A_row(2,atom1)*d(2) + A_row(3,atom1)*d(3) |
603 |
+ |
yi = A_row(4,atom1)*d(1) + A_row(5,atom1)*d(2) + A_row(6,atom1)*d(3) |
604 |
+ |
zi = A_row(7,atom1)*d(1) + A_row(8,atom1)*d(2) + A_row(9,atom1)*d(3) |
605 |
+ |
|
606 |
+ |
! negative sign because this is the vector from j to i: |
607 |
+ |
|
608 |
+ |
xj = -(A_Col(1,atom2)*d(1) + A_Col(2,atom2)*d(2) + A_Col(3,atom2)*d(3)) |
609 |
+ |
yj = -(A_Col(4,atom2)*d(1) + A_Col(5,atom2)*d(2) + A_Col(6,atom2)*d(3)) |
610 |
+ |
zj = -(A_Col(7,atom2)*d(1) + A_Col(8,atom2)*d(2) + A_Col(9,atom2)*d(3)) |
611 |
+ |
#else |
612 |
+ |
! rotate the inter-particle separation into the two different |
613 |
+ |
! body-fixed coordinate systems: |
614 |
+ |
|
615 |
+ |
xi = a(1,atom1)*d(1) + a(2,atom1)*d(2) + a(3,atom1)*d(3) |
616 |
+ |
yi = a(4,atom1)*d(1) + a(5,atom1)*d(2) + a(6,atom1)*d(3) |
617 |
+ |
zi = a(7,atom1)*d(1) + a(8,atom1)*d(2) + a(9,atom1)*d(3) |
618 |
+ |
|
619 |
+ |
! negative sign because this is the vector from j to i: |
620 |
+ |
|
621 |
+ |
xj = -(a(1,atom2)*d(1) + a(2,atom2)*d(2) + a(3,atom2)*d(3)) |
622 |
+ |
yj = -(a(4,atom2)*d(1) + a(5,atom2)*d(2) + a(6,atom2)*d(3)) |
623 |
+ |
zj = -(a(7,atom2)*d(1) + a(8,atom2)*d(2) + a(9,atom2)*d(3)) |
624 |
+ |
#endif |
625 |
+ |
|
626 |
+ |
xi2 = xi*xi |
627 |
+ |
yi2 = yi*yi |
628 |
+ |
zi2 = zi*zi |
629 |
+ |
|
630 |
+ |
xj2 = xj*xj |
631 |
+ |
yj2 = yj*yj |
632 |
+ |
zj2 = zj*zj |
633 |
+ |
|
634 |
+ |
call calc_sw_fnc(rij, rl, ru, rlp, rup, s, sp, dsdr, dspdr) |
635 |
+ |
|
636 |
+ |
wi = 2.0d0*(xi2-yi2)*zi / r3 |
637 |
+ |
wj = 2.0d0*(xj2-yj2)*zj / r3 |
638 |
+ |
!rootwi = sqrt(abs(wi)) |
639 |
+ |
!rootwj = sqrt(abs(wj)) |
640 |
+ |
wi2 = wi*wi |
641 |
+ |
wj2 = wj*wj |
642 |
+ |
|
643 |
+ |
|
644 |
+ |
w = wi*wi2+wj*wj2 |
645 |
+ |
|
646 |
+ |
zif = zi/rij - 0.6d0 |
647 |
+ |
zis = zi/rij + 0.8d0 |
648 |
+ |
|
649 |
+ |
zjf = zj/rij - 0.6d0 |
650 |
+ |
zjs = zj/rij + 0.8d0 |
651 |
+ |
|
652 |
+ |
wip = zif*zif*zis*zis - w0 |
653 |
+ |
wjp = zjf*zjf*zjs*zjs - w0 |
654 |
+ |
wp = wip + wjp |
655 |
+ |
|
656 |
+ |
vpair = vpair + 0.5d0*(v0*s*w + v0p*sp*wp) |
657 |
+ |
if (do_pot) then |
658 |
+ |
#ifdef IS_MPI |
659 |
+ |
pot_row(atom1) = pot_row(atom1) + 0.25d0*(v0*s*w + v0p*sp*wp)*sw |
660 |
+ |
pot_col(atom2) = pot_col(atom2) + 0.25d0*(v0*s*w + v0p*sp*wp)*sw |
661 |
+ |
#else |
662 |
+ |
pot = pot + 0.5d0*(v0*s*w + v0p*sp*wp)*sw |
663 |
+ |
#endif |
664 |
+ |
endif |
665 |
+ |
|
666 |
+ |
! dwidx = 1.5d0*rootwi*( 4.0d0*xi*zi/r3 - 6.0d0*xi*zi*(xi2-yi2)/r5 ) |
667 |
+ |
! dwidy = 1.5d0*rootwi*( -4.0d0*yi*zi/r3 - 6.0d0*yi*zi*(xi2-yi2)/r5 ) |
668 |
+ |
! dwidz = 1.5d0*rootwi*( 2.0d0*(xi2-yi2)/r3 - 6.0d0*zi2*(xi2-yi2)/r5 ) |
669 |
+ |
|
670 |
+ |
! dwjdx = 1.5d0*rootwj*( 4.0d0*xj*zj/r3 - 6.0d0*xj*zj*(xj2-yj2)/r5 ) |
671 |
+ |
! dwjdy = 1.5d0*rootwj*( -4.0d0*yj*zj/r3 - 6.0d0*yj*zj*(xj2-yj2)/r5 ) |
672 |
+ |
! dwjdz = 1.5d0*rootwj*( 2.0d0*(xj2-yj2)/r3 - 6.0d0*zj2*(xj2-yj2)/r5 ) |
673 |
+ |
|
674 |
+ |
dwidx = 3.0d0*wi2*( 4.0d0*xi*zi/r3 - 6.0d0*xi*zi*(xi2-yi2)/r5 ) |
675 |
+ |
dwidy = 3.0d0*wi2*( -4.0d0*yi*zi/r3 - 6.0d0*yi*zi*(xi2-yi2)/r5 ) |
676 |
+ |
dwidz = 3.0d0*wi2*( 2.0d0*(xi2-yi2)/r3 - 6.0d0*zi2*(xi2-yi2)/r5 ) |
677 |
+ |
|
678 |
+ |
dwjdx = 3.0d0*wj2*( 4.0d0*xj*zj/r3 - 6.0d0*xj*zj*(xj2-yj2)/r5 ) |
679 |
+ |
dwjdy = 3.0d0*wj2*( -4.0d0*yj*zj/r3 - 6.0d0*yj*zj*(xj2-yj2)/r5 ) |
680 |
+ |
dwjdz = 3.0d0*wj2*( 2.0d0*(xj2-yj2)/r3 - 6.0d0*zj2*(xj2-yj2)/r5 ) |
681 |
+ |
|
682 |
+ |
uglyi = zif*zif*zis + zif*zis*zis |
683 |
+ |
uglyj = zjf*zjf*zjs + zjf*zjs*zjs |
684 |
+ |
|
685 |
+ |
dwipdx = -2.0d0*xi*zi*uglyi/r3 |
686 |
+ |
dwipdy = -2.0d0*yi*zi*uglyi/r3 |
687 |
+ |
dwipdz = 2.0d0*(1.0d0/rij - zi2/r3)*uglyi |
688 |
+ |
|
689 |
+ |
dwjpdx = -2.0d0*xj*zj*uglyj/r3 |
690 |
+ |
dwjpdy = -2.0d0*yj*zj*uglyj/r3 |
691 |
+ |
dwjpdz = 2.0d0*(1.0d0/rij - zj2/r3)*uglyj |
692 |
+ |
|
693 |
+ |
! dwidux = 1.5d0*rootwi*( 4.0d0*(yi*zi2 + 0.5d0*yi*(xi2-yi2))/r3 ) |
694 |
+ |
! dwiduy = 1.5d0*rootwi*( 4.0d0*(xi*zi2 - 0.5d0*xi*(xi2-yi2))/r3 ) |
695 |
+ |
! dwiduz = 1.5d0*rootwi*( -8.0d0*xi*yi*zi/r3 ) |
696 |
+ |
|
697 |
+ |
! dwjdux = 1.5d0*rootwj*( 4.0d0*(yj*zj2 + 0.5d0*yj*(xj2-yj2))/r3 ) |
698 |
+ |
! dwjduy = 1.5d0*rootwj*( 4.0d0*(xj*zj2 - 0.5d0*xj*(xj2-yj2))/r3 ) |
699 |
+ |
! dwjduz = 1.5d0*rootwj*( -8.0d0*xj*yj*zj/r3 ) |
700 |
+ |
|
701 |
+ |
dwidux = 3.0d0*wi2*( 4.0d0*(yi*zi2 + 0.5d0*yi*(xi2-yi2))/r3 ) |
702 |
+ |
dwiduy = 3.0d0*wi2*( 4.0d0*(xi*zi2 - 0.5d0*xi*(xi2-yi2))/r3 ) |
703 |
+ |
dwiduz = 3.0d0*wi2*( -8.0d0*xi*yi*zi/r3 ) |
704 |
+ |
|
705 |
+ |
dwjdux = 3.0d0*wj2*( 4.0d0*(yj*zj2 + 0.5d0*yj*(xj2-yj2))/r3 ) |
706 |
+ |
dwjduy = 3.0d0*wj2*( 4.0d0*(xj*zj2 - 0.5d0*xj*(xj2-yj2))/r3 ) |
707 |
+ |
dwjduz = 3.0d0*wj2*( -8.0d0*xj*yj*zj/r3 ) |
708 |
+ |
|
709 |
+ |
dwipdux = 2.0d0*yi*uglyi/rij |
710 |
+ |
dwipduy = -2.0d0*xi*uglyi/rij |
711 |
+ |
dwipduz = 0.0d0 |
712 |
+ |
|
713 |
+ |
dwjpdux = 2.0d0*yj*uglyj/rij |
714 |
+ |
dwjpduy = -2.0d0*xj*uglyj/rij |
715 |
+ |
dwjpduz = 0.0d0 |
716 |
+ |
|
717 |
+ |
! do the torques first since they are easy: |
718 |
+ |
! remember that these are still in the body fixed axes |
719 |
+ |
|
720 |
+ |
txi = 0.5d0*(v0*s*dwidux + v0p*sp*dwipdux)*sw |
721 |
+ |
tyi = 0.5d0*(v0*s*dwiduy + v0p*sp*dwipduy)*sw |
722 |
+ |
tzi = 0.5d0*(v0*s*dwiduz + v0p*sp*dwipduz)*sw |
723 |
+ |
|
724 |
+ |
txj = 0.5d0*(v0*s*dwjdux + v0p*sp*dwjpdux)*sw |
725 |
+ |
tyj = 0.5d0*(v0*s*dwjduy + v0p*sp*dwjpduy)*sw |
726 |
+ |
tzj = 0.5d0*(v0*s*dwjduz + v0p*sp*dwjpduz)*sw |
727 |
+ |
|
728 |
+ |
! go back to lab frame using transpose of rotation matrix: |
729 |
+ |
|
730 |
+ |
#ifdef IS_MPI |
731 |
+ |
t_Row(1,atom1) = t_Row(1,atom1) + a_Row(1,atom1)*txi + & |
732 |
+ |
a_Row(4,atom1)*tyi + a_Row(7,atom1)*tzi |
733 |
+ |
t_Row(2,atom1) = t_Row(2,atom1) + a_Row(2,atom1)*txi + & |
734 |
+ |
a_Row(5,atom1)*tyi + a_Row(8,atom1)*tzi |
735 |
+ |
t_Row(3,atom1) = t_Row(3,atom1) + a_Row(3,atom1)*txi + & |
736 |
+ |
a_Row(6,atom1)*tyi + a_Row(9,atom1)*tzi |
737 |
+ |
|
738 |
+ |
t_Col(1,atom2) = t_Col(1,atom2) + a_Col(1,atom2)*txj + & |
739 |
+ |
a_Col(4,atom2)*tyj + a_Col(7,atom2)*tzj |
740 |
+ |
t_Col(2,atom2) = t_Col(2,atom2) + a_Col(2,atom2)*txj + & |
741 |
+ |
a_Col(5,atom2)*tyj + a_Col(8,atom2)*tzj |
742 |
+ |
t_Col(3,atom2) = t_Col(3,atom2) + a_Col(3,atom2)*txj + & |
743 |
+ |
a_Col(6,atom2)*tyj + a_Col(9,atom2)*tzj |
744 |
+ |
#else |
745 |
+ |
t(1,atom1) = t(1,atom1) + a(1,atom1)*txi + a(4,atom1)*tyi + a(7,atom1)*tzi |
746 |
+ |
t(2,atom1) = t(2,atom1) + a(2,atom1)*txi + a(5,atom1)*tyi + a(8,atom1)*tzi |
747 |
+ |
t(3,atom1) = t(3,atom1) + a(3,atom1)*txi + a(6,atom1)*tyi + a(9,atom1)*tzi |
748 |
+ |
|
749 |
+ |
t(1,atom2) = t(1,atom2) + a(1,atom2)*txj + a(4,atom2)*tyj + a(7,atom2)*tzj |
750 |
+ |
t(2,atom2) = t(2,atom2) + a(2,atom2)*txj + a(5,atom2)*tyj + a(8,atom2)*tzj |
751 |
+ |
t(3,atom2) = t(3,atom2) + a(3,atom2)*txj + a(6,atom2)*tyj + a(9,atom2)*tzj |
752 |
+ |
#endif |
753 |
+ |
! Now, on to the forces: |
754 |
+ |
|
755 |
+ |
! first rotate the i terms back into the lab frame: |
756 |
+ |
|
757 |
+ |
radcomxi = (v0*s*dwidx+v0p*sp*dwipdx)*sw |
758 |
+ |
radcomyi = (v0*s*dwidy+v0p*sp*dwipdy)*sw |
759 |
+ |
radcomzi = (v0*s*dwidz+v0p*sp*dwipdz)*sw |
760 |
+ |
|
761 |
+ |
radcomxj = (v0*s*dwjdx+v0p*sp*dwjpdx)*sw |
762 |
+ |
radcomyj = (v0*s*dwjdy+v0p*sp*dwjpdy)*sw |
763 |
+ |
radcomzj = (v0*s*dwjdz+v0p*sp*dwjpdz)*sw |
764 |
+ |
|
765 |
+ |
#ifdef IS_MPI |
766 |
+ |
fxii = a_Row(1,atom1)*(radcomxi) + & |
767 |
+ |
a_Row(4,atom1)*(radcomyi) + & |
768 |
+ |
a_Row(7,atom1)*(radcomzi) |
769 |
+ |
fyii = a_Row(2,atom1)*(radcomxi) + & |
770 |
+ |
a_Row(5,atom1)*(radcomyi) + & |
771 |
+ |
a_Row(8,atom1)*(radcomzi) |
772 |
+ |
fzii = a_Row(3,atom1)*(radcomxi) + & |
773 |
+ |
a_Row(6,atom1)*(radcomyi) + & |
774 |
+ |
a_Row(9,atom1)*(radcomzi) |
775 |
+ |
|
776 |
+ |
fxjj = a_Col(1,atom2)*(radcomxj) + & |
777 |
+ |
a_Col(4,atom2)*(radcomyj) + & |
778 |
+ |
a_Col(7,atom2)*(radcomzj) |
779 |
+ |
fyjj = a_Col(2,atom2)*(radcomxj) + & |
780 |
+ |
a_Col(5,atom2)*(radcomyj) + & |
781 |
+ |
a_Col(8,atom2)*(radcomzj) |
782 |
+ |
fzjj = a_Col(3,atom2)*(radcomxj)+ & |
783 |
+ |
a_Col(6,atom2)*(radcomyj) + & |
784 |
+ |
a_Col(9,atom2)*(radcomzj) |
785 |
+ |
#else |
786 |
+ |
fxii = a(1,atom1)*(radcomxi) + & |
787 |
+ |
a(4,atom1)*(radcomyi) + & |
788 |
+ |
a(7,atom1)*(radcomzi) |
789 |
+ |
fyii = a(2,atom1)*(radcomxi) + & |
790 |
+ |
a(5,atom1)*(radcomyi) + & |
791 |
+ |
a(8,atom1)*(radcomzi) |
792 |
+ |
fzii = a(3,atom1)*(radcomxi) + & |
793 |
+ |
a(6,atom1)*(radcomyi) + & |
794 |
+ |
a(9,atom1)*(radcomzi) |
795 |
+ |
|
796 |
+ |
fxjj = a(1,atom2)*(radcomxj) + & |
797 |
+ |
a(4,atom2)*(radcomyj) + & |
798 |
+ |
a(7,atom2)*(radcomzj) |
799 |
+ |
fyjj = a(2,atom2)*(radcomxj) + & |
800 |
+ |
a(5,atom2)*(radcomyj) + & |
801 |
+ |
a(8,atom2)*(radcomzj) |
802 |
+ |
fzjj = a(3,atom2)*(radcomxj)+ & |
803 |
+ |
a(6,atom2)*(radcomyj) + & |
804 |
+ |
a(9,atom2)*(radcomzj) |
805 |
+ |
#endif |
806 |
+ |
|
807 |
+ |
fxij = -fxii |
808 |
+ |
fyij = -fyii |
809 |
+ |
fzij = -fzii |
810 |
+ |
|
811 |
+ |
fxji = -fxjj |
812 |
+ |
fyji = -fyjj |
813 |
+ |
fzji = -fzjj |
814 |
+ |
|
815 |
+ |
! now assemble these with the radial-only terms: |
816 |
+ |
|
817 |
+ |
fxradial = 0.5d0*(v0*dsdr*drdx*w + v0p*dspdr*drdx*wp + fxii + fxji) |
818 |
+ |
fyradial = 0.5d0*(v0*dsdr*drdy*w + v0p*dspdr*drdy*wp + fyii + fyji) |
819 |
+ |
fzradial = 0.5d0*(v0*dsdr*drdz*w + v0p*dspdr*drdz*wp + fzii + fzji) |
820 |
+ |
|
821 |
+ |
#ifdef IS_MPI |
822 |
+ |
f_Row(1,atom1) = f_Row(1,atom1) + fxradial |
823 |
+ |
f_Row(2,atom1) = f_Row(2,atom1) + fyradial |
824 |
+ |
f_Row(3,atom1) = f_Row(3,atom1) + fzradial |
825 |
+ |
|
826 |
+ |
f_Col(1,atom2) = f_Col(1,atom2) - fxradial |
827 |
+ |
f_Col(2,atom2) = f_Col(2,atom2) - fyradial |
828 |
+ |
f_Col(3,atom2) = f_Col(3,atom2) - fzradial |
829 |
+ |
#else |
830 |
+ |
f(1,atom1) = f(1,atom1) + fxradial |
831 |
+ |
f(2,atom1) = f(2,atom1) + fyradial |
832 |
+ |
f(3,atom1) = f(3,atom1) + fzradial |
833 |
+ |
|
834 |
+ |
f(1,atom2) = f(1,atom2) - fxradial |
835 |
+ |
f(2,atom2) = f(2,atom2) - fyradial |
836 |
+ |
f(3,atom2) = f(3,atom2) - fzradial |
837 |
+ |
#endif |
838 |
+ |
|
839 |
+ |
#ifdef IS_MPI |
840 |
+ |
id1 = AtomRowToGlobal(atom1) |
841 |
+ |
id2 = AtomColToGlobal(atom2) |
842 |
+ |
#else |
843 |
+ |
id1 = atom1 |
844 |
+ |
id2 = atom2 |
845 |
+ |
#endif |
846 |
+ |
|
847 |
+ |
if (molMembershipList(id1) .ne. molMembershipList(id2)) then |
848 |
+ |
|
849 |
+ |
fpair(1) = fpair(1) + fxradial |
850 |
+ |
fpair(2) = fpair(2) + fyradial |
851 |
+ |
fpair(3) = fpair(3) + fzradial |
852 |
+ |
|
853 |
+ |
endif |
854 |
+ |
endif |
855 |
+ |
end subroutine do_sticky_power_pair |
856 |
+ |
|
857 |
|
end module sticky |