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 1.3 2005-01-12 22:40:45 gezelter Exp $, $Date: 2005-01-12 22:40:45 $, $Name: not supported by cvs2svn $, $Revision: 1.3 $ |
53 |
> |
!! @version $Id: sticky.F90,v 1.12 2005-05-18 19:06:22 chrisfen Exp $, $Date: 2005-05-18 19:06:22 $, $Name: not supported by cvs2svn $, $Revision: 1.12 $ |
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 |
508 |
– |
end module sticky |
510 |
|
|
511 |
< |
subroutine newStickyType(c_ident, w0, v0, v0p, rl, ru, rlp, rup, isError) |
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, ebalance) |
517 |
> |
!! We assume that the rotation matrices have already been calculated |
518 |
> |
!! and placed in the A array. |
519 |
|
|
520 |
< |
use definitions, ONLY : dp |
513 |
< |
use sticky, ONLY : module_newStickyType => newStickyType |
520 |
> |
!! i and j are pointers to the two SSD atoms |
521 |
|
|
522 |
< |
integer, intent(inout) :: c_ident, isError |
523 |
< |
real( kind = dp ), intent(inout) :: w0, v0, v0p, rl, ru, rlp, rup |
524 |
< |
|
525 |
< |
call module_newStickyType(c_ident, w0, v0, v0p, rl, ru, rlp, rup, & |
526 |
< |
isError) |
527 |
< |
|
528 |
< |
end subroutine newStickyType |
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 |
> |
real (kind=dp), intent(in) :: ebalance |
531 |
> |
logical, intent(in) :: do_pot |
532 |
> |
|
533 |
> |
real (kind=dp) :: xi, yi, zi, xj, yj, zj, xi2, yi2, zi2, xj2, yj2, zj2 |
534 |
> |
real (kind=dp) :: xihat, yihat, zihat, xjhat, yjhat, zjhat |
535 |
> |
real (kind=dp) :: rI, rI2, rI3, rI4, rI5, rI6, rI7, s, sp, dsdr, dspdr |
536 |
> |
real (kind=dp) :: wi, wj, w, wi2, wj2 |
537 |
> |
real (kind=dp) :: dwidx, dwidy, dwidz, dwjdx, dwjdy, dwjdz |
538 |
> |
real (kind=dp) :: dwidux, dwiduy, dwiduz, dwjdux, dwjduy, dwjduz |
539 |
> |
real (kind=dp) :: drdx, drdy, drdz |
540 |
> |
real (kind=dp) :: txi, tyi, tzi, txj, tyj, tzj |
541 |
> |
real (kind=dp) :: fxii, fyii, fzii, fxjj, fyjj, fzjj |
542 |
> |
real (kind=dp) :: fxij, fyij, fzij, fxji, fyji, fzji |
543 |
> |
real (kind=dp) :: fxradial, fyradial, fzradial |
544 |
> |
real (kind=dp) :: rijtest, rjitest |
545 |
> |
real (kind=dp) :: radcomxi, radcomyi, radcomzi |
546 |
> |
real (kind=dp) :: radcomxj, radcomyj, radcomzj |
547 |
> |
integer :: id1, id2 |
548 |
> |
integer :: me1, me2 |
549 |
> |
real (kind=dp) :: w0, v0, v0p, rl, ru, rlp, rup, rbig |
550 |
> |
real (kind=dp) :: zi3, zi4, zi5, zj3, zj4, zj5 |
551 |
> |
real (kind=dp) :: frac1, frac2 |
552 |
> |
|
553 |
> |
if (.not.allocated(StickyMap)) then |
554 |
> |
call handleError("sticky", "no StickyMap was present before first call of do_sticky_power_pair!") |
555 |
> |
return |
556 |
> |
end if |
557 |
> |
|
558 |
> |
#ifdef IS_MPI |
559 |
> |
me1 = atid_Row(atom1) |
560 |
> |
me2 = atid_Col(atom2) |
561 |
> |
#else |
562 |
> |
me1 = atid(atom1) |
563 |
> |
me2 = atid(atom2) |
564 |
> |
#endif |
565 |
> |
|
566 |
> |
if (me1.eq.me2) then |
567 |
> |
w0 = StickyMap(me1)%w0 |
568 |
> |
v0 = StickyMap(me1)%v0 |
569 |
> |
v0p = StickyMap(me1)%v0p |
570 |
> |
rl = StickyMap(me1)%rl |
571 |
> |
ru = StickyMap(me1)%ru |
572 |
> |
rlp = StickyMap(me1)%rlp |
573 |
> |
rup = StickyMap(me1)%rup |
574 |
> |
rbig = StickyMap(me1)%rbig |
575 |
> |
else |
576 |
> |
! This is silly, but if you want 2 sticky types in your |
577 |
> |
! simulation, we'll let you do it with the Lorentz- |
578 |
> |
! Berthelot mixing rules. |
579 |
> |
! (Warning: you'll be SLLLLLLLLLLLLLLLOOOOOOOOOOWWWWWWWWWWW) |
580 |
> |
rl = 0.5_dp * ( StickyMap(me1)%rl + StickyMap(me2)%rl ) |
581 |
> |
ru = 0.5_dp * ( StickyMap(me1)%ru + StickyMap(me2)%ru ) |
582 |
> |
rlp = 0.5_dp * ( StickyMap(me1)%rlp + StickyMap(me2)%rlp ) |
583 |
> |
rup = 0.5_dp * ( StickyMap(me1)%rup + StickyMap(me2)%rup ) |
584 |
> |
rbig = max(ru, rup) |
585 |
> |
w0 = sqrt( StickyMap(me1)%w0 * StickyMap(me2)%w0 ) |
586 |
> |
v0 = sqrt( StickyMap(me1)%v0 * StickyMap(me2)%v0 ) |
587 |
> |
v0p = sqrt( StickyMap(me1)%v0p * StickyMap(me2)%v0p ) |
588 |
> |
endif |
589 |
> |
|
590 |
> |
if ( rij .LE. rbig ) then |
591 |
> |
|
592 |
> |
rI = 1.0d0/rij |
593 |
> |
rI2 = rI*rI |
594 |
> |
rI3 = rI2*rI |
595 |
> |
rI4 = rI2*rI2 |
596 |
> |
rI5 = rI3*rI2 |
597 |
> |
rI6 = rI3*rI3 |
598 |
> |
rI7 = rI4*rI3 |
599 |
> |
|
600 |
> |
drdx = d(1) * rI |
601 |
> |
drdy = d(2) * rI |
602 |
> |
drdz = d(3) * rI |
603 |
> |
|
604 |
> |
#ifdef IS_MPI |
605 |
> |
! rotate the inter-particle separation into the two different |
606 |
> |
! body-fixed coordinate systems: |
607 |
> |
|
608 |
> |
xi = A_row(1,atom1)*d(1) + A_row(2,atom1)*d(2) + A_row(3,atom1)*d(3) |
609 |
> |
yi = A_row(4,atom1)*d(1) + A_row(5,atom1)*d(2) + A_row(6,atom1)*d(3) |
610 |
> |
zi = A_row(7,atom1)*d(1) + A_row(8,atom1)*d(2) + A_row(9,atom1)*d(3) |
611 |
> |
|
612 |
> |
! negative sign because this is the vector from j to i: |
613 |
> |
|
614 |
> |
xj = -(A_Col(1,atom2)*d(1) + A_Col(2,atom2)*d(2) + A_Col(3,atom2)*d(3)) |
615 |
> |
yj = -(A_Col(4,atom2)*d(1) + A_Col(5,atom2)*d(2) + A_Col(6,atom2)*d(3)) |
616 |
> |
zj = -(A_Col(7,atom2)*d(1) + A_Col(8,atom2)*d(2) + A_Col(9,atom2)*d(3)) |
617 |
> |
#else |
618 |
> |
! rotate the inter-particle separation into the two different |
619 |
> |
! body-fixed coordinate systems: |
620 |
> |
|
621 |
> |
xi = a(1,atom1)*d(1) + a(2,atom1)*d(2) + a(3,atom1)*d(3) |
622 |
> |
yi = a(4,atom1)*d(1) + a(5,atom1)*d(2) + a(6,atom1)*d(3) |
623 |
> |
zi = a(7,atom1)*d(1) + a(8,atom1)*d(2) + a(9,atom1)*d(3) |
624 |
> |
|
625 |
> |
! negative sign because this is the vector from j to i: |
626 |
> |
|
627 |
> |
xj = -(a(1,atom2)*d(1) + a(2,atom2)*d(2) + a(3,atom2)*d(3)) |
628 |
> |
yj = -(a(4,atom2)*d(1) + a(5,atom2)*d(2) + a(6,atom2)*d(3)) |
629 |
> |
zj = -(a(7,atom2)*d(1) + a(8,atom2)*d(2) + a(9,atom2)*d(3)) |
630 |
> |
#endif |
631 |
> |
|
632 |
> |
xi2 = xi*xi |
633 |
> |
yi2 = yi*yi |
634 |
> |
zi2 = zi*zi |
635 |
> |
zi3 = zi2*zi |
636 |
> |
zi4 = zi2*zi2 |
637 |
> |
zi5 = zi3*zi2 |
638 |
> |
xihat = xi*rI |
639 |
> |
yihat = yi*rI |
640 |
> |
zihat = zi*rI |
641 |
> |
|
642 |
> |
xj2 = xj*xj |
643 |
> |
yj2 = yj*yj |
644 |
> |
zj2 = zj*zj |
645 |
> |
zj3 = zj2*zj |
646 |
> |
zj4 = zj2*zj2 |
647 |
> |
zj5 = zj3*zj2 |
648 |
> |
xjhat = xj*rI |
649 |
> |
yjhat = yj*rI |
650 |
> |
zjhat = zj*rI |
651 |
> |
|
652 |
> |
call calc_sw_fnc(rij, rl, ru, rlp, rup, s, sp, dsdr, dspdr) |
653 |
> |
|
654 |
> |
frac1 = 1.5d0 |
655 |
> |
frac2 = 0.5d0 |
656 |
> |
|
657 |
> |
wi = 2.0d0*(xi2-yi2)*zi*rI3 |
658 |
> |
wj = 2.0d0*(xj2-yj2)*zj*rI3 |
659 |
> |
|
660 |
> |
wi2 = wi*wi |
661 |
> |
wj2 = wj*wj |
662 |
> |
|
663 |
> |
w = frac1*wi*wi2 + frac2*wi + frac1*wj*wj2 + frac2*wj |
664 |
> |
|
665 |
> |
vpair = vpair + 0.5d0*(v0*s*w) + ebalance |
666 |
> |
|
667 |
> |
if (do_pot) then |
668 |
> |
#ifdef IS_MPI |
669 |
> |
pot_row(atom1) = pot_row(atom1) + 0.25d0*(v0*s*w)*sw |
670 |
> |
pot_col(atom2) = pot_col(atom2) + 0.25d0*(v0*s*w)*sw |
671 |
> |
#else |
672 |
> |
pot = pot + 0.5d0*(v0*s*w)*sw + ebalance |
673 |
> |
#endif |
674 |
> |
endif |
675 |
> |
|
676 |
> |
dwidx = ( 4.0d0*xi*zi*rI3 - 6.0d0*xi*zi*(xi2-yi2)*rI5 ) |
677 |
> |
dwidy = ( -4.0d0*yi*zi*rI3 - 6.0d0*yi*zi*(xi2-yi2)*rI5 ) |
678 |
> |
dwidz = ( 2.0d0*(xi2-yi2)*rI3 - 6.0d0*zi2*(xi2-yi2)*rI5 ) |
679 |
> |
|
680 |
> |
dwidx = frac1*3.0d0*wi2*dwidx + frac2*dwidx |
681 |
> |
dwidy = frac1*3.0d0*wi2*dwidy + frac2*dwidy |
682 |
> |
dwidz = frac1*3.0d0*wi2*dwidz + frac2*dwidz |
683 |
> |
|
684 |
> |
dwjdx = ( 4.0d0*xj*zj*rI3 - 6.0d0*xj*zj*(xj2-yj2)*rI5 ) |
685 |
> |
dwjdy = ( -4.0d0*yj*zj*rI3 - 6.0d0*yj*zj*(xj2-yj2)*rI5 ) |
686 |
> |
dwjdz = ( 2.0d0*(xj2-yj2)*rI3 - 6.0d0*zj2*(xj2-yj2)*rI5 ) |
687 |
> |
|
688 |
> |
dwjdx = frac1*3.0d0*wj2*dwjdx + frac2*dwjdx |
689 |
> |
dwjdy = frac1*3.0d0*wj2*dwjdy + frac2*dwjdy |
690 |
> |
dwjdz = frac1*3.0d0*wj2*dwjdz + frac2*dwjdz |
691 |
> |
|
692 |
> |
dwidux = ( 4.0d0*(yi*zi2 + 0.5d0*yi*(xi2-yi2))*rI3 ) |
693 |
> |
dwiduy = ( 4.0d0*(xi*zi2 - 0.5d0*xi*(xi2-yi2))*rI3 ) |
694 |
> |
dwiduz = ( -8.0d0*xi*yi*zi*rI3 ) |
695 |
> |
|
696 |
> |
dwidux = frac1*3.0d0*wi2*dwidux + frac2*dwidux |
697 |
> |
dwiduy = frac1*3.0d0*wi2*dwiduy + frac2*dwiduy |
698 |
> |
dwiduz = frac1*3.0d0*wi2*dwiduz + frac2*dwiduz |
699 |
> |
|
700 |
> |
dwjdux = ( 4.0d0*(yj*zj2 + 0.5d0*yj*(xj2-yj2))*rI3 ) |
701 |
> |
dwjduy = ( 4.0d0*(xj*zj2 - 0.5d0*xj*(xj2-yj2))*rI3 ) |
702 |
> |
dwjduz = ( -8.0d0*xj*yj*zj*rI3 ) |
703 |
> |
|
704 |
> |
dwjdux = frac1*3.0d0*wj2*dwjdux + frac2*dwjdux |
705 |
> |
dwjduy = frac1*3.0d0*wj2*dwjduy + frac2*dwjduy |
706 |
> |
dwjduz = frac1*3.0d0*wj2*dwjduz + frac2*dwjduz |
707 |
> |
|
708 |
> |
! do the torques first since they are easy: |
709 |
> |
! remember that these are still in the body fixed axes |
710 |
> |
|
711 |
> |
txi = 0.5d0*(v0*s*dwidux)*sw |
712 |
> |
tyi = 0.5d0*(v0*s*dwiduy)*sw |
713 |
> |
tzi = 0.5d0*(v0*s*dwiduz)*sw |
714 |
> |
|
715 |
> |
txj = 0.5d0*(v0*s*dwjdux)*sw |
716 |
> |
tyj = 0.5d0*(v0*s*dwjduy)*sw |
717 |
> |
tzj = 0.5d0*(v0*s*dwjduz)*sw |
718 |
> |
|
719 |
> |
! go back to lab frame using transpose of rotation matrix: |
720 |
> |
|
721 |
> |
#ifdef IS_MPI |
722 |
> |
t_Row(1,atom1) = t_Row(1,atom1) + a_Row(1,atom1)*txi + & |
723 |
> |
a_Row(4,atom1)*tyi + a_Row(7,atom1)*tzi |
724 |
> |
t_Row(2,atom1) = t_Row(2,atom1) + a_Row(2,atom1)*txi + & |
725 |
> |
a_Row(5,atom1)*tyi + a_Row(8,atom1)*tzi |
726 |
> |
t_Row(3,atom1) = t_Row(3,atom1) + a_Row(3,atom1)*txi + & |
727 |
> |
a_Row(6,atom1)*tyi + a_Row(9,atom1)*tzi |
728 |
> |
|
729 |
> |
t_Col(1,atom2) = t_Col(1,atom2) + a_Col(1,atom2)*txj + & |
730 |
> |
a_Col(4,atom2)*tyj + a_Col(7,atom2)*tzj |
731 |
> |
t_Col(2,atom2) = t_Col(2,atom2) + a_Col(2,atom2)*txj + & |
732 |
> |
a_Col(5,atom2)*tyj + a_Col(8,atom2)*tzj |
733 |
> |
t_Col(3,atom2) = t_Col(3,atom2) + a_Col(3,atom2)*txj + & |
734 |
> |
a_Col(6,atom2)*tyj + a_Col(9,atom2)*tzj |
735 |
> |
#else |
736 |
> |
t(1,atom1) = t(1,atom1) + a(1,atom1)*txi + a(4,atom1)*tyi + a(7,atom1)*tzi |
737 |
> |
t(2,atom1) = t(2,atom1) + a(2,atom1)*txi + a(5,atom1)*tyi + a(8,atom1)*tzi |
738 |
> |
t(3,atom1) = t(3,atom1) + a(3,atom1)*txi + a(6,atom1)*tyi + a(9,atom1)*tzi |
739 |
> |
|
740 |
> |
t(1,atom2) = t(1,atom2) + a(1,atom2)*txj + a(4,atom2)*tyj + a(7,atom2)*tzj |
741 |
> |
t(2,atom2) = t(2,atom2) + a(2,atom2)*txj + a(5,atom2)*tyj + a(8,atom2)*tzj |
742 |
> |
t(3,atom2) = t(3,atom2) + a(3,atom2)*txj + a(6,atom2)*tyj + a(9,atom2)*tzj |
743 |
> |
#endif |
744 |
> |
! Now, on to the forces: |
745 |
> |
|
746 |
> |
! first rotate the i terms back into the lab frame: |
747 |
> |
|
748 |
> |
radcomxi = (v0*s*dwidx)*sw |
749 |
> |
radcomyi = (v0*s*dwidy)*sw |
750 |
> |
radcomzi = (v0*s*dwidz)*sw |
751 |
> |
|
752 |
> |
radcomxj = (v0*s*dwjdx)*sw |
753 |
> |
radcomyj = (v0*s*dwjdy)*sw |
754 |
> |
radcomzj = (v0*s*dwjdz)*sw |
755 |
> |
|
756 |
> |
#ifdef IS_MPI |
757 |
> |
fxii = a_Row(1,atom1)*(radcomxi) + & |
758 |
> |
a_Row(4,atom1)*(radcomyi) + & |
759 |
> |
a_Row(7,atom1)*(radcomzi) |
760 |
> |
fyii = a_Row(2,atom1)*(radcomxi) + & |
761 |
> |
a_Row(5,atom1)*(radcomyi) + & |
762 |
> |
a_Row(8,atom1)*(radcomzi) |
763 |
> |
fzii = a_Row(3,atom1)*(radcomxi) + & |
764 |
> |
a_Row(6,atom1)*(radcomyi) + & |
765 |
> |
a_Row(9,atom1)*(radcomzi) |
766 |
> |
|
767 |
> |
fxjj = a_Col(1,atom2)*(radcomxj) + & |
768 |
> |
a_Col(4,atom2)*(radcomyj) + & |
769 |
> |
a_Col(7,atom2)*(radcomzj) |
770 |
> |
fyjj = a_Col(2,atom2)*(radcomxj) + & |
771 |
> |
a_Col(5,atom2)*(radcomyj) + & |
772 |
> |
a_Col(8,atom2)*(radcomzj) |
773 |
> |
fzjj = a_Col(3,atom2)*(radcomxj)+ & |
774 |
> |
a_Col(6,atom2)*(radcomyj) + & |
775 |
> |
a_Col(9,atom2)*(radcomzj) |
776 |
> |
#else |
777 |
> |
fxii = a(1,atom1)*(radcomxi) + & |
778 |
> |
a(4,atom1)*(radcomyi) + & |
779 |
> |
a(7,atom1)*(radcomzi) |
780 |
> |
fyii = a(2,atom1)*(radcomxi) + & |
781 |
> |
a(5,atom1)*(radcomyi) + & |
782 |
> |
a(8,atom1)*(radcomzi) |
783 |
> |
fzii = a(3,atom1)*(radcomxi) + & |
784 |
> |
a(6,atom1)*(radcomyi) + & |
785 |
> |
a(9,atom1)*(radcomzi) |
786 |
> |
|
787 |
> |
fxjj = a(1,atom2)*(radcomxj) + & |
788 |
> |
a(4,atom2)*(radcomyj) + & |
789 |
> |
a(7,atom2)*(radcomzj) |
790 |
> |
fyjj = a(2,atom2)*(radcomxj) + & |
791 |
> |
a(5,atom2)*(radcomyj) + & |
792 |
> |
a(8,atom2)*(radcomzj) |
793 |
> |
fzjj = a(3,atom2)*(radcomxj)+ & |
794 |
> |
a(6,atom2)*(radcomyj) + & |
795 |
> |
a(9,atom2)*(radcomzj) |
796 |
> |
#endif |
797 |
> |
|
798 |
> |
fxij = -fxii |
799 |
> |
fyij = -fyii |
800 |
> |
fzij = -fzii |
801 |
> |
|
802 |
> |
fxji = -fxjj |
803 |
> |
fyji = -fyjj |
804 |
> |
fzji = -fzjj |
805 |
> |
|
806 |
> |
! now assemble these with the radial-only terms: |
807 |
> |
|
808 |
> |
fxradial = 0.5d0*(v0*dsdr*w*drdx + fxii + fxji + ebalance*xihat) |
809 |
> |
fyradial = 0.5d0*(v0*dsdr*w*drdy + fyii + fyji + ebalance*yihat) |
810 |
> |
fzradial = 0.5d0*(v0*dsdr*w*drdz + fzii + fzji + ebalance*zihat) |
811 |
> |
|
812 |
> |
#ifdef IS_MPI |
813 |
> |
f_Row(1,atom1) = f_Row(1,atom1) + fxradial |
814 |
> |
f_Row(2,atom1) = f_Row(2,atom1) + fyradial |
815 |
> |
f_Row(3,atom1) = f_Row(3,atom1) + fzradial |
816 |
> |
|
817 |
> |
f_Col(1,atom2) = f_Col(1,atom2) - fxradial |
818 |
> |
f_Col(2,atom2) = f_Col(2,atom2) - fyradial |
819 |
> |
f_Col(3,atom2) = f_Col(3,atom2) - fzradial |
820 |
> |
#else |
821 |
> |
f(1,atom1) = f(1,atom1) + fxradial |
822 |
> |
f(2,atom1) = f(2,atom1) + fyradial |
823 |
> |
f(3,atom1) = f(3,atom1) + fzradial |
824 |
> |
|
825 |
> |
f(1,atom2) = f(1,atom2) - fxradial |
826 |
> |
f(2,atom2) = f(2,atom2) - fyradial |
827 |
> |
f(3,atom2) = f(3,atom2) - fzradial |
828 |
> |
#endif |
829 |
> |
|
830 |
> |
#ifdef IS_MPI |
831 |
> |
id1 = AtomRowToGlobal(atom1) |
832 |
> |
id2 = AtomColToGlobal(atom2) |
833 |
> |
#else |
834 |
> |
id1 = atom1 |
835 |
> |
id2 = atom2 |
836 |
> |
#endif |
837 |
> |
|
838 |
> |
if (molMembershipList(id1) .ne. molMembershipList(id2)) then |
839 |
> |
|
840 |
> |
fpair(1) = fpair(1) + fxradial |
841 |
> |
fpair(2) = fpair(2) + fyradial |
842 |
> |
fpair(3) = fpair(3) + fzradial |
843 |
> |
|
844 |
> |
endif |
845 |
> |
endif |
846 |
> |
end subroutine do_sticky_power_pair |
847 |
> |
|
848 |
> |
end module sticky |