48 |
|
!! Corresponds to the force field defined in ssd_FF.cpp |
49 |
|
!! @author Charles F. Vardeman II |
50 |
|
!! @author Matthew Meineke |
51 |
< |
!! @author Christopher Fennel |
51 |
> |
!! @author Christopher Fennell |
52 |
|
!! @author J. Daniel Gezelter |
53 |
< |
!! @version $Id: sticky.F90,v 1.4 2005-01-14 20:31:16 gezelter Exp $, $Date: 2005-01-14 20:31:16 $, $Name: not supported by cvs2svn $, $Revision: 1.4 $ |
53 |
> |
!! @version $Id: sticky.F90,v 1.9 2005-05-12 19:43:48 chrisfen Exp $, $Date: 2005-05-12 19:43:48 $, $Name: not supported by cvs2svn $, $Revision: 1.9 $ |
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) :: xihat, yihat, zihat, xjhat, yjhat, zjhat |
534 |
+ |
real (kind=dp) :: rI, rI2, rI3, rI4, rI5, rI6, rI7, s, sp, dsdr, dspdr |
535 |
+ |
real (kind=dp) :: wi, wj, w, wip, wjp, wp, wi2, wj2, wip3, wjp3 |
536 |
+ |
real (kind=dp) :: dwidx, dwidy, dwidz, dwjdx, dwjdy, dwjdz |
537 |
+ |
real (kind=dp) :: dwipdx, dwipdy, dwipdz, dwjpdx, dwjpdy, dwjpdz |
538 |
+ |
real (kind=dp) :: dwidux, dwiduy, dwiduz, dwjdux, dwjduy, dwjduz |
539 |
+ |
real (kind=dp) :: dwipdux, dwipduy, dwipduz, dwjpdux, dwjpduy, dwjpduz |
540 |
+ |
real (kind=dp) :: zif, zis, zjf, zjs, uglyi, uglyj |
541 |
+ |
real (kind=dp) :: drdx, drdy, drdz |
542 |
+ |
real (kind=dp) :: txi, tyi, tzi, txj, tyj, tzj |
543 |
+ |
real (kind=dp) :: fxii, fyii, fzii, fxjj, fyjj, fzjj |
544 |
+ |
real (kind=dp) :: fxij, fyij, fzij, fxji, fyji, fzji |
545 |
+ |
real (kind=dp) :: fxradial, fyradial, fzradial |
546 |
+ |
real (kind=dp) :: rijtest, rjitest |
547 |
+ |
real (kind=dp) :: radcomxi, radcomyi, radcomzi |
548 |
+ |
real (kind=dp) :: radcomxj, radcomyj, radcomzj |
549 |
+ |
integer :: id1, id2 |
550 |
+ |
integer :: me1, me2 |
551 |
+ |
real (kind=dp) :: w0, v0, v0p, rl, ru, rlp, rup, rbig |
552 |
+ |
real (kind=dp) :: zi3, zi4, zi5, zj3, zj4, zj5 |
553 |
+ |
real (kind=dp) :: oSw1, oSw2, prodVal |
554 |
+ |
real (kind=dp) :: prei1, prei2, prei, prej1, prej2, prej |
555 |
+ |
real (kind=dp) :: walt, walti, waltj, dwaltidx, dwaltidy, dwaltidz |
556 |
+ |
real (kind=dp) :: dwaltjdx, dwaltjdy, dwaltjdz |
557 |
+ |
real (kind=dp) :: dwaltidux, dwaltiduy, dwaltiduz |
558 |
+ |
real (kind=dp) :: dwaltjdux, dwaltjduy, dwaltjduz |
559 |
+ |
real (kind=dp) :: doSw1idx, doSw1idy, doSw1idz, doSw1jdx, doSw1jdy, doSw1jdz |
560 |
+ |
real (kind=dp) :: doSw1idux, doSw1iduy, doSw1iduz |
561 |
+ |
real (kind=dp) :: doSw1jdux, doSw1jduy, doSw1jduz |
562 |
+ |
real (kind=dp) :: doSw2idx, doSw2idy, doSw2idz, doSw2jdx, doSw2jdy, doSw2jdz |
563 |
+ |
real (kind=dp) :: doSw2idux, doSw2iduy, doSw2iduz |
564 |
+ |
real (kind=dp) :: doSw2jdux, doSw2jduy, doSw2jduz |
565 |
+ |
|
566 |
+ |
if (.not.allocated(StickyMap)) then |
567 |
+ |
call handleError("sticky", "no StickyMap was present before first call of do_sticky_power_pair!") |
568 |
+ |
return |
569 |
+ |
end if |
570 |
+ |
|
571 |
+ |
#ifdef IS_MPI |
572 |
+ |
me1 = atid_Row(atom1) |
573 |
+ |
me2 = atid_Col(atom2) |
574 |
+ |
#else |
575 |
+ |
me1 = atid(atom1) |
576 |
+ |
me2 = atid(atom2) |
577 |
+ |
#endif |
578 |
+ |
|
579 |
+ |
if (me1.eq.me2) then |
580 |
+ |
w0 = StickyMap(me1)%w0 |
581 |
+ |
v0 = StickyMap(me1)%v0 |
582 |
+ |
v0p = StickyMap(me1)%v0p |
583 |
+ |
rl = StickyMap(me1)%rl |
584 |
+ |
ru = StickyMap(me1)%ru |
585 |
+ |
rlp = StickyMap(me1)%rlp |
586 |
+ |
rup = StickyMap(me1)%rup |
587 |
+ |
rbig = StickyMap(me1)%rbig |
588 |
+ |
else |
589 |
+ |
! This is silly, but if you want 2 sticky types in your |
590 |
+ |
! simulation, we'll let you do it with the Lorentz- |
591 |
+ |
! Berthelot mixing rules. |
592 |
+ |
! (Warning: you'll be SLLLLLLLLLLLLLLLOOOOOOOOOOWWWWWWWWWWW) |
593 |
+ |
rl = 0.5_dp * ( StickyMap(me1)%rl + StickyMap(me2)%rl ) |
594 |
+ |
ru = 0.5_dp * ( StickyMap(me1)%ru + StickyMap(me2)%ru ) |
595 |
+ |
rlp = 0.5_dp * ( StickyMap(me1)%rlp + StickyMap(me2)%rlp ) |
596 |
+ |
rup = 0.5_dp * ( StickyMap(me1)%rup + StickyMap(me2)%rup ) |
597 |
+ |
rbig = max(ru, rup) |
598 |
+ |
w0 = sqrt( StickyMap(me1)%w0 * StickyMap(me2)%w0 ) |
599 |
+ |
v0 = sqrt( StickyMap(me1)%v0 * StickyMap(me2)%v0 ) |
600 |
+ |
v0p = sqrt( StickyMap(me1)%v0p * StickyMap(me2)%v0p ) |
601 |
+ |
endif |
602 |
+ |
|
603 |
+ |
if ( rij .LE. rbig ) then |
604 |
+ |
|
605 |
+ |
rI = 1.0d0/rij |
606 |
+ |
rI2 = rI*rI |
607 |
+ |
rI3 = rI2*rI |
608 |
+ |
rI4 = rI2*rI2 |
609 |
+ |
rI5 = rI3*rI2 |
610 |
+ |
rI6 = rI3*rI3 |
611 |
+ |
rI7 = rI5*rI2 |
612 |
+ |
|
613 |
+ |
drdx = d(1) * rI |
614 |
+ |
drdy = d(2) * rI |
615 |
+ |
drdz = d(3) * rI |
616 |
+ |
|
617 |
+ |
#ifdef IS_MPI |
618 |
+ |
! rotate the inter-particle separation into the two different |
619 |
+ |
! body-fixed coordinate systems: |
620 |
+ |
|
621 |
+ |
xi = A_row(1,atom1)*d(1) + A_row(2,atom1)*d(2) + A_row(3,atom1)*d(3) |
622 |
+ |
yi = A_row(4,atom1)*d(1) + A_row(5,atom1)*d(2) + A_row(6,atom1)*d(3) |
623 |
+ |
zi = A_row(7,atom1)*d(1) + A_row(8,atom1)*d(2) + A_row(9,atom1)*d(3) |
624 |
+ |
|
625 |
+ |
! negative sign because this is the vector from j to i: |
626 |
+ |
|
627 |
+ |
xj = -(A_Col(1,atom2)*d(1) + A_Col(2,atom2)*d(2) + A_Col(3,atom2)*d(3)) |
628 |
+ |
yj = -(A_Col(4,atom2)*d(1) + A_Col(5,atom2)*d(2) + A_Col(6,atom2)*d(3)) |
629 |
+ |
zj = -(A_Col(7,atom2)*d(1) + A_Col(8,atom2)*d(2) + A_Col(9,atom2)*d(3)) |
630 |
+ |
#else |
631 |
+ |
! rotate the inter-particle separation into the two different |
632 |
+ |
! body-fixed coordinate systems: |
633 |
+ |
|
634 |
+ |
xi = a(1,atom1)*d(1) + a(2,atom1)*d(2) + a(3,atom1)*d(3) |
635 |
+ |
yi = a(4,atom1)*d(1) + a(5,atom1)*d(2) + a(6,atom1)*d(3) |
636 |
+ |
zi = a(7,atom1)*d(1) + a(8,atom1)*d(2) + a(9,atom1)*d(3) |
637 |
+ |
|
638 |
+ |
! negative sign because this is the vector from j to i: |
639 |
+ |
|
640 |
+ |
xj = -(a(1,atom2)*d(1) + a(2,atom2)*d(2) + a(3,atom2)*d(3)) |
641 |
+ |
yj = -(a(4,atom2)*d(1) + a(5,atom2)*d(2) + a(6,atom2)*d(3)) |
642 |
+ |
zj = -(a(7,atom2)*d(1) + a(8,atom2)*d(2) + a(9,atom2)*d(3)) |
643 |
+ |
#endif |
644 |
+ |
|
645 |
+ |
xi2 = xi*xi |
646 |
+ |
yi2 = yi*yi |
647 |
+ |
zi2 = zi*zi |
648 |
+ |
zi3 = zi2*zi |
649 |
+ |
zi4 = zi2*zi2 |
650 |
+ |
zi5 = zi4*zi |
651 |
+ |
xihat = xi*rI |
652 |
+ |
yihat = yi*rI |
653 |
+ |
zihat = zi*rI |
654 |
+ |
|
655 |
+ |
xj2 = xj*xj |
656 |
+ |
yj2 = yj*yj |
657 |
+ |
zj2 = zj*zj |
658 |
+ |
zj3 = zj2*zj |
659 |
+ |
zj4 = zj2*zj2 |
660 |
+ |
zj5 = zj4*zj |
661 |
+ |
xjhat = xj*rI |
662 |
+ |
yjhat = yj*rI |
663 |
+ |
zjhat = zj*rI |
664 |
+ |
|
665 |
+ |
call calc_sw_fnc(rij, rl, ru, rlp, rup, s, sp, dsdr, dspdr) |
666 |
+ |
|
667 |
+ |
wi = 2.0d0*(xi2-yi2)*zi * rI3 |
668 |
+ |
wj = 2.0d0*(xj2-yj2)*zj * rI3 |
669 |
+ |
|
670 |
+ |
! prodVal = zihat*zjhat |
671 |
+ |
! if (prodVal .ge. 0.0d0) then |
672 |
+ |
! wi = 0.0d0 |
673 |
+ |
! wj = 0.0d0 |
674 |
+ |
! endif |
675 |
+ |
|
676 |
+ |
wi2 = wi*wi |
677 |
+ |
wj2 = wj*wj |
678 |
+ |
|
679 |
+ |
w = wi*wi2+wj*wj2 |
680 |
+ |
|
681 |
+ |
zif = zihat - 0.6d0 |
682 |
+ |
zis = zihat + 0.8d0 |
683 |
+ |
|
684 |
+ |
zjf = zjhat - 0.6d0 |
685 |
+ |
zjs = zjhat + 0.8d0 |
686 |
+ |
|
687 |
+ |
wip = zif*zif*zis*zis - w0 |
688 |
+ |
wjp = zjf*zjf*zjs*zjs - w0 |
689 |
+ |
wp = wip + wjp |
690 |
+ |
|
691 |
+ |
!wip = zihat - 0.2d0 |
692 |
+ |
!wjp = zjhat - 0.2d0 |
693 |
+ |
!wip3 = wip*wip*wip |
694 |
+ |
!wjp3 = wjp*wjp*wjp |
695 |
+ |
|
696 |
+ |
!wp = wip3*wip + wjp3*wjp |
697 |
+ |
|
698 |
+ |
vpair = vpair + 0.5d0*(v0*s*w + v0p*sp*wp) |
699 |
+ |
|
700 |
+ |
if (do_pot) then |
701 |
+ |
#ifdef IS_MPI |
702 |
+ |
pot_row(atom1) = pot_row(atom1) + 0.25d0*(v0*s*w + v0p*sp*wp)*sw |
703 |
+ |
pot_col(atom2) = pot_col(atom2) + 0.25d0*(v0*s*w + v0p*sp*wp)*sw |
704 |
+ |
#else |
705 |
+ |
pot = pot + 0.5d0*(v0*s*w + v0p*sp*wp)*sw |
706 |
+ |
#endif |
707 |
+ |
endif |
708 |
+ |
|
709 |
+ |
dwidx = 3.0d0*wi2*( 4.0d0*xi*zi*rI3 - 6.0d0*xi*zi*(xi2-yi2)*rI5 ) |
710 |
+ |
dwidy = 3.0d0*wi2*( -4.0d0*yi*zi*rI3 - 6.0d0*yi*zi*(xi2-yi2)*rI5 ) |
711 |
+ |
dwidz = 3.0d0*wi2*( 2.0d0*(xi2-yi2)*rI3 - 6.0d0*zi2*(xi2-yi2)*rI5 ) |
712 |
+ |
|
713 |
+ |
dwjdx = 3.0d0*wj2*( 4.0d0*xj*zj*rI3 - 6.0d0*xj*zj*(xj2-yj2)*rI5 ) |
714 |
+ |
dwjdy = 3.0d0*wj2*( -4.0d0*yj*zj*rI3 - 6.0d0*yj*zj*(xj2-yj2)*rI5 ) |
715 |
+ |
dwjdz = 3.0d0*wj2*( 2.0d0*(xj2-yj2)*rI3 - 6.0d0*zj2*(xj2-yj2)*rI5 ) |
716 |
+ |
|
717 |
+ |
uglyi = zif*zif*zis + zif*zis*zis |
718 |
+ |
uglyj = zjf*zjf*zjs + zjf*zjs*zjs |
719 |
+ |
|
720 |
+ |
dwipdx = -2.0d0*xi*zi*uglyi*rI3 |
721 |
+ |
dwipdy = -2.0d0*yi*zi*uglyi*rI3 |
722 |
+ |
dwipdz = 2.0d0*(rI - zi2*rI3)*uglyi |
723 |
+ |
|
724 |
+ |
dwjpdx = -2.0d0*xj*zj*uglyj*rI3 |
725 |
+ |
dwjpdy = -2.0d0*yj*zj*uglyj*rI3 |
726 |
+ |
dwjpdz = 2.0d0*(rI - zj2*rI3)*uglyj |
727 |
+ |
|
728 |
+ |
!dwipdx = -4.0d0*wip3*zi*xihat |
729 |
+ |
!dwipdy = -4.0d0*wip3*zi*yihat |
730 |
+ |
!dwipdz = -4.0d0*wip3*(zi2 - 1.0d0)*rI |
731 |
+ |
|
732 |
+ |
!dwjpdx = -4.0d0*wjp3*zj*xjhat |
733 |
+ |
!dwjpdy = -4.0d0*wjp3*zj*yjhat |
734 |
+ |
!dwjpdz = -4.0d0*wjp3*(zj2 - 1.0d0)*rI |
735 |
+ |
|
736 |
+ |
!dwipdx = 0.0d0 |
737 |
+ |
!dwipdy = 0.0d0 |
738 |
+ |
!dwipdz = 0.0d0 |
739 |
+ |
|
740 |
+ |
!dwjpdx = 0.0d0 |
741 |
+ |
!dwjpdy = 0.0d0 |
742 |
+ |
!dwjpdz = 0.0d0 |
743 |
+ |
|
744 |
+ |
dwidux = 3.0d0*wi2*( 4.0d0*(yi*zi2 + 0.5d0*yi*(xi2-yi2))*rI3 ) |
745 |
+ |
dwiduy = 3.0d0*wi2*( 4.0d0*(xi*zi2 - 0.5d0*xi*(xi2-yi2))*rI3 ) |
746 |
+ |
dwiduz = 3.0d0*wi2*( -8.0d0*xi*yi*zi*rI3 ) |
747 |
+ |
|
748 |
+ |
dwjdux = 3.0d0*wj2*( 4.0d0*(yj*zj2 + 0.5d0*yj*(xj2-yj2))*rI3 ) |
749 |
+ |
dwjduy = 3.0d0*wj2*( 4.0d0*(xj*zj2 - 0.5d0*xj*(xj2-yj2))*rI3 ) |
750 |
+ |
dwjduz = 3.0d0*wj2*( -8.0d0*xj*yj*zj*rI3 ) |
751 |
+ |
|
752 |
+ |
dwipdux = 2.0d0*yi*uglyi*rI |
753 |
+ |
dwipduy = -2.0d0*xi*uglyi*rI |
754 |
+ |
dwipduz = 0.0d0 |
755 |
+ |
|
756 |
+ |
dwjpdux = 2.0d0*yj*uglyj*rI |
757 |
+ |
dwjpduy = -2.0d0*xj*uglyj*rI |
758 |
+ |
dwjpduz = 0.0d0 |
759 |
+ |
|
760 |
+ |
!dwipdux = 4.0d0*wip3*yihat |
761 |
+ |
!dwipduy = -4.0d0*wip3*xihat |
762 |
+ |
!dwipduz = 0.0d0 |
763 |
+ |
|
764 |
+ |
!dwjpdux = 4.0d0*wjp3*yjhat |
765 |
+ |
!dwjpduy = -4.0d0*wjp3*xjhat |
766 |
+ |
!dwjpduz = 0.0d0 |
767 |
+ |
|
768 |
+ |
!dwipdux = 0.0d0 |
769 |
+ |
!dwipduy = 0.0d0 |
770 |
+ |
!dwipduz = 0.0d0 |
771 |
+ |
|
772 |
+ |
!dwjpdux = 0.0d0 |
773 |
+ |
!dwjpduy = 0.0d0 |
774 |
+ |
!dwjpduz = 0.0d0 |
775 |
+ |
|
776 |
+ |
! do the torques first since they are easy: |
777 |
+ |
! remember that these are still in the body fixed axes |
778 |
+ |
|
779 |
+ |
txi = 0.5d0*(v0*s*dwidux + v0p*sp*dwipdux)*sw |
780 |
+ |
tyi = 0.5d0*(v0*s*dwiduy + v0p*sp*dwipduy)*sw |
781 |
+ |
tzi = 0.5d0*(v0*s*dwiduz + v0p*sp*dwipduz)*sw |
782 |
+ |
|
783 |
+ |
txj = 0.5d0*(v0*s*dwjdux + v0p*sp*dwjpdux)*sw |
784 |
+ |
tyj = 0.5d0*(v0*s*dwjduy + v0p*sp*dwjpduy)*sw |
785 |
+ |
tzj = 0.5d0*(v0*s*dwjduz + v0p*sp*dwjpduz)*sw |
786 |
+ |
|
787 |
+ |
! go back to lab frame using transpose of rotation matrix: |
788 |
+ |
|
789 |
+ |
#ifdef IS_MPI |
790 |
+ |
t_Row(1,atom1) = t_Row(1,atom1) + a_Row(1,atom1)*txi + & |
791 |
+ |
a_Row(4,atom1)*tyi + a_Row(7,atom1)*tzi |
792 |
+ |
t_Row(2,atom1) = t_Row(2,atom1) + a_Row(2,atom1)*txi + & |
793 |
+ |
a_Row(5,atom1)*tyi + a_Row(8,atom1)*tzi |
794 |
+ |
t_Row(3,atom1) = t_Row(3,atom1) + a_Row(3,atom1)*txi + & |
795 |
+ |
a_Row(6,atom1)*tyi + a_Row(9,atom1)*tzi |
796 |
+ |
|
797 |
+ |
t_Col(1,atom2) = t_Col(1,atom2) + a_Col(1,atom2)*txj + & |
798 |
+ |
a_Col(4,atom2)*tyj + a_Col(7,atom2)*tzj |
799 |
+ |
t_Col(2,atom2) = t_Col(2,atom2) + a_Col(2,atom2)*txj + & |
800 |
+ |
a_Col(5,atom2)*tyj + a_Col(8,atom2)*tzj |
801 |
+ |
t_Col(3,atom2) = t_Col(3,atom2) + a_Col(3,atom2)*txj + & |
802 |
+ |
a_Col(6,atom2)*tyj + a_Col(9,atom2)*tzj |
803 |
+ |
#else |
804 |
+ |
t(1,atom1) = t(1,atom1) + a(1,atom1)*txi + a(4,atom1)*tyi + a(7,atom1)*tzi |
805 |
+ |
t(2,atom1) = t(2,atom1) + a(2,atom1)*txi + a(5,atom1)*tyi + a(8,atom1)*tzi |
806 |
+ |
t(3,atom1) = t(3,atom1) + a(3,atom1)*txi + a(6,atom1)*tyi + a(9,atom1)*tzi |
807 |
+ |
|
808 |
+ |
t(1,atom2) = t(1,atom2) + a(1,atom2)*txj + a(4,atom2)*tyj + a(7,atom2)*tzj |
809 |
+ |
t(2,atom2) = t(2,atom2) + a(2,atom2)*txj + a(5,atom2)*tyj + a(8,atom2)*tzj |
810 |
+ |
t(3,atom2) = t(3,atom2) + a(3,atom2)*txj + a(6,atom2)*tyj + a(9,atom2)*tzj |
811 |
+ |
#endif |
812 |
+ |
! Now, on to the forces: |
813 |
+ |
|
814 |
+ |
! first rotate the i terms back into the lab frame: |
815 |
+ |
|
816 |
+ |
radcomxi = (v0*s*dwidx+v0p*sp*dwipdx)*sw |
817 |
+ |
radcomyi = (v0*s*dwidy+v0p*sp*dwipdy)*sw |
818 |
+ |
radcomzi = (v0*s*dwidz+v0p*sp*dwipdz)*sw |
819 |
+ |
|
820 |
+ |
radcomxj = (v0*s*dwjdx+v0p*sp*dwjpdx)*sw |
821 |
+ |
radcomyj = (v0*s*dwjdy+v0p*sp*dwjpdy)*sw |
822 |
+ |
radcomzj = (v0*s*dwjdz+v0p*sp*dwjpdz)*sw |
823 |
+ |
|
824 |
+ |
#ifdef IS_MPI |
825 |
+ |
fxii = a_Row(1,atom1)*(radcomxi) + & |
826 |
+ |
a_Row(4,atom1)*(radcomyi) + & |
827 |
+ |
a_Row(7,atom1)*(radcomzi) |
828 |
+ |
fyii = a_Row(2,atom1)*(radcomxi) + & |
829 |
+ |
a_Row(5,atom1)*(radcomyi) + & |
830 |
+ |
a_Row(8,atom1)*(radcomzi) |
831 |
+ |
fzii = a_Row(3,atom1)*(radcomxi) + & |
832 |
+ |
a_Row(6,atom1)*(radcomyi) + & |
833 |
+ |
a_Row(9,atom1)*(radcomzi) |
834 |
+ |
|
835 |
+ |
fxjj = a_Col(1,atom2)*(radcomxj) + & |
836 |
+ |
a_Col(4,atom2)*(radcomyj) + & |
837 |
+ |
a_Col(7,atom2)*(radcomzj) |
838 |
+ |
fyjj = a_Col(2,atom2)*(radcomxj) + & |
839 |
+ |
a_Col(5,atom2)*(radcomyj) + & |
840 |
+ |
a_Col(8,atom2)*(radcomzj) |
841 |
+ |
fzjj = a_Col(3,atom2)*(radcomxj)+ & |
842 |
+ |
a_Col(6,atom2)*(radcomyj) + & |
843 |
+ |
a_Col(9,atom2)*(radcomzj) |
844 |
+ |
#else |
845 |
+ |
fxii = a(1,atom1)*(radcomxi) + & |
846 |
+ |
a(4,atom1)*(radcomyi) + & |
847 |
+ |
a(7,atom1)*(radcomzi) |
848 |
+ |
fyii = a(2,atom1)*(radcomxi) + & |
849 |
+ |
a(5,atom1)*(radcomyi) + & |
850 |
+ |
a(8,atom1)*(radcomzi) |
851 |
+ |
fzii = a(3,atom1)*(radcomxi) + & |
852 |
+ |
a(6,atom1)*(radcomyi) + & |
853 |
+ |
a(9,atom1)*(radcomzi) |
854 |
+ |
|
855 |
+ |
fxjj = a(1,atom2)*(radcomxj) + & |
856 |
+ |
a(4,atom2)*(radcomyj) + & |
857 |
+ |
a(7,atom2)*(radcomzj) |
858 |
+ |
fyjj = a(2,atom2)*(radcomxj) + & |
859 |
+ |
a(5,atom2)*(radcomyj) + & |
860 |
+ |
a(8,atom2)*(radcomzj) |
861 |
+ |
fzjj = a(3,atom2)*(radcomxj)+ & |
862 |
+ |
a(6,atom2)*(radcomyj) + & |
863 |
+ |
a(9,atom2)*(radcomzj) |
864 |
+ |
#endif |
865 |
+ |
|
866 |
+ |
fxij = -fxii |
867 |
+ |
fyij = -fyii |
868 |
+ |
fzij = -fzii |
869 |
+ |
|
870 |
+ |
fxji = -fxjj |
871 |
+ |
fyji = -fyjj |
872 |
+ |
fzji = -fzjj |
873 |
+ |
|
874 |
+ |
! now assemble these with the radial-only terms: |
875 |
+ |
|
876 |
+ |
fxradial = 0.5d0*((v0*dsdr*w + v0p*dspdr*wp)*drdx + fxii + fxji) |
877 |
+ |
fyradial = 0.5d0*((v0*dsdr*w + v0p*dspdr*wp)*drdy + fyii + fyji) |
878 |
+ |
fzradial = 0.5d0*((v0*dsdr*w + v0p*dspdr*wp)*drdz + fzii + fzji) |
879 |
+ |
|
880 |
+ |
#ifdef IS_MPI |
881 |
+ |
f_Row(1,atom1) = f_Row(1,atom1) + fxradial |
882 |
+ |
f_Row(2,atom1) = f_Row(2,atom1) + fyradial |
883 |
+ |
f_Row(3,atom1) = f_Row(3,atom1) + fzradial |
884 |
+ |
|
885 |
+ |
f_Col(1,atom2) = f_Col(1,atom2) - fxradial |
886 |
+ |
f_Col(2,atom2) = f_Col(2,atom2) - fyradial |
887 |
+ |
f_Col(3,atom2) = f_Col(3,atom2) - fzradial |
888 |
+ |
#else |
889 |
+ |
f(1,atom1) = f(1,atom1) + fxradial |
890 |
+ |
f(2,atom1) = f(2,atom1) + fyradial |
891 |
+ |
f(3,atom1) = f(3,atom1) + fzradial |
892 |
+ |
|
893 |
+ |
f(1,atom2) = f(1,atom2) - fxradial |
894 |
+ |
f(2,atom2) = f(2,atom2) - fyradial |
895 |
+ |
f(3,atom2) = f(3,atom2) - fzradial |
896 |
+ |
#endif |
897 |
+ |
|
898 |
+ |
#ifdef IS_MPI |
899 |
+ |
id1 = AtomRowToGlobal(atom1) |
900 |
+ |
id2 = AtomColToGlobal(atom2) |
901 |
+ |
#else |
902 |
+ |
id1 = atom1 |
903 |
+ |
id2 = atom2 |
904 |
+ |
#endif |
905 |
+ |
|
906 |
+ |
if (molMembershipList(id1) .ne. molMembershipList(id2)) then |
907 |
+ |
|
908 |
+ |
fpair(1) = fpair(1) + fxradial |
909 |
+ |
fpair(2) = fpair(2) + fyradial |
910 |
+ |
fpair(3) = fpair(3) + fzradial |
911 |
+ |
|
912 |
+ |
endif |
913 |
+ |
endif |
914 |
+ |
end subroutine do_sticky_power_pair |
915 |
+ |
|
916 |
|
end module sticky |