50 |
|
!! @author Matthew Meineke |
51 |
|
!! @author Christopher Fennell |
52 |
|
!! @author J. Daniel Gezelter |
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 $ |
53 |
> |
!! @version $Id: sticky.F90,v 1.14 2005-08-26 21:30:41 chrisfen Exp $, $Date: 2005-08-26 21:30:41 $, $Name: not supported by cvs2svn $, $Revision: 1.14 $ |
54 |
|
|
55 |
|
module sticky |
56 |
|
|
71 |
|
public :: do_sticky_pair |
72 |
|
public :: destroyStickyTypes |
73 |
|
public :: do_sticky_power_pair |
74 |
+ |
public :: getStickyCut |
75 |
+ |
public :: getStickyPowerCut |
76 |
|
|
75 |
– |
|
77 |
|
type :: StickyList |
78 |
|
integer :: c_ident |
79 |
|
real( kind = dp ) :: w0 = 0.0_dp |
148 |
|
|
149 |
|
return |
150 |
|
end subroutine newStickyType |
151 |
+ |
|
152 |
+ |
function getStickyCut(atomID) result(cutValue) |
153 |
+ |
integer, intent(in) :: atomID |
154 |
+ |
real(kind=dp) :: cutValue |
155 |
+ |
|
156 |
+ |
cutValue = StickyMap(atomID)%rbig |
157 |
+ |
end function getStickyCut |
158 |
+ |
|
159 |
+ |
function getStickyPowerCut(atomID) result(cutValue) |
160 |
+ |
integer, intent(in) :: atomID |
161 |
+ |
real(kind=dp) :: cutValue |
162 |
+ |
|
163 |
+ |
cutValue = StickyMap(atomID)%rbig |
164 |
+ |
end function getStickyPowerCut |
165 |
|
|
166 |
|
subroutine do_sticky_pair(atom1, atom2, d, rij, r2, sw, vpair, fpair, & |
167 |
|
pot, A, f, t, do_pot) |
527 |
|
if(allocated(StickyMap)) deallocate(StickyMap) |
528 |
|
end subroutine destroyStickyTypes |
529 |
|
|
530 |
< |
subroutine do_sticky_power_pair(atom1, atom2, d, rij, r2, sw, vpair, fpair, & |
530 |
> |
subroutine do_sticky_power_pair(atom1, atom2, d, rij, r2, sw, vpair, fpair, & |
531 |
|
pot, A, f, t, do_pot) |
532 |
|
!! We assume that the rotation matrices have already been calculated |
533 |
|
!! and placed in the A array. |
534 |
< |
|
534 |
> |
|
535 |
|
!! i and j are pointers to the two SSD atoms |
536 |
< |
|
536 |
> |
|
537 |
|
integer, intent(in) :: atom1, atom2 |
538 |
|
real (kind=dp), intent(inout) :: rij, r2 |
539 |
|
real (kind=dp), dimension(3), intent(in) :: d |
547 |
|
real (kind=dp) :: xi, yi, zi, xj, yj, zj, xi2, yi2, zi2, xj2, yj2, zj2 |
548 |
|
real (kind=dp) :: xihat, yihat, zihat, xjhat, yjhat, zjhat |
549 |
|
real (kind=dp) :: rI, rI2, rI3, rI4, rI5, rI6, rI7, s, sp, dsdr, dspdr |
550 |
< |
real (kind=dp) :: wi, wj, w, wip, wjp, wp, wi2, wj2, wip3, wjp3 |
550 |
> |
real (kind=dp) :: wi, wj, w, wi2, wj2, eScale, v0scale |
551 |
|
real (kind=dp) :: dwidx, dwidy, dwidz, dwjdx, dwjdy, dwjdz |
537 |
– |
real (kind=dp) :: dwipdx, dwipdy, dwipdz, dwjpdx, dwjpdy, dwjpdz |
552 |
|
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 |
553 |
|
real (kind=dp) :: drdx, drdy, drdz |
554 |
|
real (kind=dp) :: txi, tyi, tzi, txj, tyj, tzj |
555 |
|
real (kind=dp) :: fxii, fyii, fzii, fxjj, fyjj, fzjj |
562 |
|
integer :: me1, me2 |
563 |
|
real (kind=dp) :: w0, v0, v0p, rl, ru, rlp, rup, rbig |
564 |
|
real (kind=dp) :: zi3, zi4, zi5, zj3, zj4, zj5 |
565 |
< |
real (kind=dp) :: oSw1, oSw2, prodVal |
566 |
< |
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 |
< |
|
565 |
> |
real (kind=dp) :: frac1, frac2 |
566 |
> |
|
567 |
|
if (.not.allocated(StickyMap)) then |
568 |
|
call handleError("sticky", "no StickyMap was present before first call of do_sticky_power_pair!") |
569 |
|
return |
609 |
|
rI4 = rI2*rI2 |
610 |
|
rI5 = rI3*rI2 |
611 |
|
rI6 = rI3*rI3 |
612 |
< |
rI7 = rI5*rI2 |
612 |
> |
rI7 = rI4*rI3 |
613 |
|
|
614 |
|
drdx = d(1) * rI |
615 |
|
drdy = d(2) * rI |
648 |
|
zi2 = zi*zi |
649 |
|
zi3 = zi2*zi |
650 |
|
zi4 = zi2*zi2 |
651 |
< |
zi5 = zi4*zi |
651 |
> |
zi5 = zi3*zi2 |
652 |
|
xihat = xi*rI |
653 |
|
yihat = yi*rI |
654 |
|
zihat = zi*rI |
658 |
|
zj2 = zj*zj |
659 |
|
zj3 = zj2*zj |
660 |
|
zj4 = zj2*zj2 |
661 |
< |
zj5 = zj4*zj |
661 |
> |
zj5 = zj3*zj2 |
662 |
|
xjhat = xj*rI |
663 |
|
yjhat = yj*rI |
664 |
|
zjhat = zj*rI |
665 |
|
|
666 |
|
call calc_sw_fnc(rij, rl, ru, rlp, rup, s, sp, dsdr, dspdr) |
667 |
|
|
668 |
< |
wi = 2.0d0*(xi2-yi2)*zi * rI3 |
669 |
< |
wj = 2.0d0*(xj2-yj2)*zj * rI3 |
668 |
> |
frac1 = 0.25d0 |
669 |
> |
frac2 = 0.75d0 |
670 |
|
|
671 |
< |
! prodVal = zihat*zjhat |
672 |
< |
! if (prodVal .ge. 0.0d0) then |
673 |
< |
! wi = 0.0d0 |
673 |
< |
! wj = 0.0d0 |
674 |
< |
! endif |
675 |
< |
|
671 |
> |
wi = 2.0d0*(xi2-yi2)*zi*rI3 |
672 |
> |
wj = 2.0d0*(xj2-yj2)*zj*rI3 |
673 |
> |
|
674 |
|
wi2 = wi*wi |
675 |
|
wj2 = wj*wj |
676 |
|
|
677 |
< |
w = wi*wi2+wj*wj2 |
677 |
> |
w = frac1*wi*wi2 + frac2*wi + frac1*wj*wj2 + frac2*wj + v0p |
678 |
|
|
679 |
< |
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 |
679 |
> |
vpair = vpair + 0.5d0*(v0*s*w) |
680 |
|
|
696 |
– |
!wp = wip3*wip + wjp3*wjp |
697 |
– |
|
698 |
– |
vpair = vpair + 0.5d0*(v0*s*w + v0p*sp*wp) |
699 |
– |
|
681 |
|
if (do_pot) then |
682 |
|
#ifdef IS_MPI |
683 |
< |
pot_row(atom1) = pot_row(atom1) + 0.25d0*(v0*s*w + v0p*sp*wp)*sw |
684 |
< |
pot_col(atom2) = pot_col(atom2) + 0.25d0*(v0*s*w + v0p*sp*wp)*sw |
683 |
> |
pot_row(atom1) = pot_row(atom1) + 0.25d0*(v0*s*w)*sw |
684 |
> |
pot_col(atom2) = pot_col(atom2) + 0.25d0*(v0*s*w)*sw |
685 |
|
#else |
686 |
< |
pot = pot + 0.5d0*(v0*s*w + v0p*sp*wp)*sw |
686 |
> |
pot = pot + 0.5d0*(v0*s*w)*sw |
687 |
|
#endif |
688 |
|
endif |
689 |
|
|
690 |
< |
dwidx = 3.0d0*wi2*( 4.0d0*xi*zi*rI3 - 6.0d0*xi*zi*(xi2-yi2)*rI5 ) |
691 |
< |
dwidy = 3.0d0*wi2*( -4.0d0*yi*zi*rI3 - 6.0d0*yi*zi*(xi2-yi2)*rI5 ) |
692 |
< |
dwidz = 3.0d0*wi2*( 2.0d0*(xi2-yi2)*rI3 - 6.0d0*zi2*(xi2-yi2)*rI5 ) |
690 |
> |
dwidx = ( 4.0d0*xi*zi*rI3 - 6.0d0*xi*zi*(xi2-yi2)*rI5 ) |
691 |
> |
dwidy = ( -4.0d0*yi*zi*rI3 - 6.0d0*yi*zi*(xi2-yi2)*rI5 ) |
692 |
> |
dwidz = ( 2.0d0*(xi2-yi2)*rI3 - 6.0d0*zi2*(xi2-yi2)*rI5 ) |
693 |
> |
|
694 |
> |
dwidx = frac1*3.0d0*wi2*dwidx + frac2*dwidx |
695 |
> |
dwidy = frac1*3.0d0*wi2*dwidy + frac2*dwidy |
696 |
> |
dwidz = frac1*3.0d0*wi2*dwidz + frac2*dwidz |
697 |
|
|
698 |
< |
dwjdx = 3.0d0*wj2*( 4.0d0*xj*zj*rI3 - 6.0d0*xj*zj*(xj2-yj2)*rI5 ) |
699 |
< |
dwjdy = 3.0d0*wj2*( -4.0d0*yj*zj*rI3 - 6.0d0*yj*zj*(xj2-yj2)*rI5 ) |
700 |
< |
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 |
698 |
> |
dwjdx = ( 4.0d0*xj*zj*rI3 - 6.0d0*xj*zj*(xj2-yj2)*rI5 ) |
699 |
> |
dwjdy = ( -4.0d0*yj*zj*rI3 - 6.0d0*yj*zj*(xj2-yj2)*rI5 ) |
700 |
> |
dwjdz = ( 2.0d0*(xj2-yj2)*rI3 - 6.0d0*zj2*(xj2-yj2)*rI5 ) |
701 |
|
|
702 |
< |
dwipdx = -2.0d0*xi*zi*uglyi*rI3 |
703 |
< |
dwipdy = -2.0d0*yi*zi*uglyi*rI3 |
704 |
< |
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 |
702 |
> |
dwjdx = frac1*3.0d0*wj2*dwjdx + frac2*dwjdx |
703 |
> |
dwjdy = frac1*3.0d0*wj2*dwjdy + frac2*dwjdy |
704 |
> |
dwjdz = frac1*3.0d0*wj2*dwjdz + frac2*dwjdz |
705 |
|
|
706 |
< |
!dwipdx = 0.0d0 |
707 |
< |
!dwipdy = 0.0d0 |
708 |
< |
!dwipdz = 0.0d0 |
706 |
> |
dwidux = ( 4.0d0*(yi*zi2 + 0.5d0*yi*(xi2-yi2))*rI3 ) |
707 |
> |
dwiduy = ( 4.0d0*(xi*zi2 - 0.5d0*xi*(xi2-yi2))*rI3 ) |
708 |
> |
dwiduz = ( -8.0d0*xi*yi*zi*rI3 ) |
709 |
|
|
710 |
< |
!dwjpdx = 0.0d0 |
711 |
< |
!dwjpdy = 0.0d0 |
712 |
< |
!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 ) |
710 |
> |
dwidux = frac1*3.0d0*wi2*dwidux + frac2*dwidux |
711 |
> |
dwiduy = frac1*3.0d0*wi2*dwiduy + frac2*dwiduy |
712 |
> |
dwiduz = frac1*3.0d0*wi2*dwiduz + frac2*dwiduz |
713 |
|
|
714 |
< |
dwjdux = 3.0d0*wj2*( 4.0d0*(yj*zj2 + 0.5d0*yj*(xj2-yj2))*rI3 ) |
715 |
< |
dwjduy = 3.0d0*wj2*( 4.0d0*(xj*zj2 - 0.5d0*xj*(xj2-yj2))*rI3 ) |
716 |
< |
dwjduz = 3.0d0*wj2*( -8.0d0*xj*yj*zj*rI3 ) |
714 |
> |
dwjdux = ( 4.0d0*(yj*zj2 + 0.5d0*yj*(xj2-yj2))*rI3 ) |
715 |
> |
dwjduy = ( 4.0d0*(xj*zj2 - 0.5d0*xj*(xj2-yj2))*rI3 ) |
716 |
> |
dwjduz = ( -8.0d0*xj*yj*zj*rI3 ) |
717 |
|
|
718 |
< |
dwipdux = 2.0d0*yi*uglyi*rI |
719 |
< |
dwipduy = -2.0d0*xi*uglyi*rI |
720 |
< |
dwipduz = 0.0d0 |
718 |
> |
dwjdux = frac1*3.0d0*wj2*dwjdux + frac2*dwjdux |
719 |
> |
dwjduy = frac1*3.0d0*wj2*dwjduy + frac2*dwjduy |
720 |
> |
dwjduz = frac1*3.0d0*wj2*dwjduz + frac2*dwjduz |
721 |
|
|
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 |
– |
|
722 |
|
! do the torques first since they are easy: |
723 |
|
! remember that these are still in the body fixed axes |
724 |
|
|
725 |
< |
txi = 0.5d0*(v0*s*dwidux + v0p*sp*dwipdux)*sw |
726 |
< |
tyi = 0.5d0*(v0*s*dwiduy + v0p*sp*dwipduy)*sw |
727 |
< |
tzi = 0.5d0*(v0*s*dwiduz + v0p*sp*dwipduz)*sw |
725 |
> |
txi = 0.5d0*(v0*s*dwidux)*sw |
726 |
> |
tyi = 0.5d0*(v0*s*dwiduy)*sw |
727 |
> |
tzi = 0.5d0*(v0*s*dwiduz)*sw |
728 |
|
|
729 |
< |
txj = 0.5d0*(v0*s*dwjdux + v0p*sp*dwjpdux)*sw |
730 |
< |
tyj = 0.5d0*(v0*s*dwjduy + v0p*sp*dwjpduy)*sw |
731 |
< |
tzj = 0.5d0*(v0*s*dwjduz + v0p*sp*dwjpduz)*sw |
729 |
> |
txj = 0.5d0*(v0*s*dwjdux)*sw |
730 |
> |
tyj = 0.5d0*(v0*s*dwjduy)*sw |
731 |
> |
tzj = 0.5d0*(v0*s*dwjduz)*sw |
732 |
|
|
733 |
|
! go back to lab frame using transpose of rotation matrix: |
734 |
|
|
759 |
|
|
760 |
|
! first rotate the i terms back into the lab frame: |
761 |
|
|
762 |
< |
radcomxi = (v0*s*dwidx+v0p*sp*dwipdx)*sw |
763 |
< |
radcomyi = (v0*s*dwidy+v0p*sp*dwipdy)*sw |
764 |
< |
radcomzi = (v0*s*dwidz+v0p*sp*dwipdz)*sw |
762 |
> |
radcomxi = (v0*s*dwidx)*sw |
763 |
> |
radcomyi = (v0*s*dwidy)*sw |
764 |
> |
radcomzi = (v0*s*dwidz)*sw |
765 |
|
|
766 |
< |
radcomxj = (v0*s*dwjdx+v0p*sp*dwjpdx)*sw |
767 |
< |
radcomyj = (v0*s*dwjdy+v0p*sp*dwjpdy)*sw |
768 |
< |
radcomzj = (v0*s*dwjdz+v0p*sp*dwjpdz)*sw |
766 |
> |
radcomxj = (v0*s*dwjdx)*sw |
767 |
> |
radcomyj = (v0*s*dwjdy)*sw |
768 |
> |
radcomzj = (v0*s*dwjdz)*sw |
769 |
|
|
770 |
|
#ifdef IS_MPI |
771 |
|
fxii = a_Row(1,atom1)*(radcomxi) + & |
819 |
|
|
820 |
|
! now assemble these with the radial-only terms: |
821 |
|
|
822 |
< |
fxradial = 0.5d0*((v0*dsdr*w + v0p*dspdr*wp)*drdx + fxii + fxji) |
823 |
< |
fyradial = 0.5d0*((v0*dsdr*w + v0p*dspdr*wp)*drdy + fyii + fyji) |
824 |
< |
fzradial = 0.5d0*((v0*dsdr*w + v0p*dspdr*wp)*drdz + fzii + fzji) |
822 |
> |
fxradial = 0.5d0*(v0*dsdr*w*drdx + fxii + fxji) |
823 |
> |
fyradial = 0.5d0*(v0*dsdr*w*drdy + fyii + fyji) |
824 |
> |
fzradial = 0.5d0*(v0*dsdr*w*drdz + fzii + fzji) |
825 |
|
|
826 |
|
#ifdef IS_MPI |
827 |
|
f_Row(1,atom1) = f_Row(1,atom1) + fxradial |