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Comparing trunk/OOPSE-4/src/UseTheForce/DarkSide/sticky.F90 (file contents):
Revision 2220 by chrisfen, Thu May 5 14:47:35 2005 UTC vs.
Revision 2232 by chrisfen, Wed May 18 19:06:22 2005 UTC

# Line 50 | Line 50
50   !! @author Matthew Meineke
51   !! @author Christopher Fennell
52   !! @author J. Daniel Gezelter
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 $
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  
# Line 513 | Line 513 | contains
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)
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  
# Line 527 | Line 527 | contains
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) :: r3, r5, r6, s, sp, dsdr, dspdr
535 <    real (kind=dp) :: wi, wj, w, wip, wjp, wp, wi2, wj2
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
536 –    real (kind=dp) :: dwipdx, dwipdy, dwipdz, dwjpdx, dwjpdy, dwjpdz
538      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
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
# Line 548 | Line 547 | contains
547      integer :: id1, id2
548      integer :: me1, me2
549      real (kind=dp) :: w0, v0, v0p, rl, ru, rlp, rup, rbig
550 <
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
# Line 588 | Line 589 | contains
589  
590      if ( rij .LE. rbig ) then
591  
592 <       r3 = r2*rij
593 <       r5 = r3*r2
594 <
595 <       drdx = d(1) / rij
596 <       drdy = d(2) / rij
597 <       drdz = d(3) / rij
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
# Line 626 | Line 632 | contains
632         xi2 = xi*xi
633         yi2 = yi*yi
634         zi2 = zi*zi
635 <
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 <
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 <       wi = 2.0d0*(xi2-yi2)*zi / r3
655 <       wj = 2.0d0*(xj2-yj2)*zj / r3
656 <       !rootwi = sqrt(abs(wi))
657 <       !rootwj = sqrt(abs(wj))
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 <      
644 <       w = wi*wi2+wj*wj2
663 >       w = frac1*wi*wi2 + frac2*wi + frac1*wj*wj2 + frac2*wj
664  
665 <       zif = zi/rij - 0.6d0
666 <       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)
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 + v0p*sp*wp)*sw
670 <          pot_col(atom2) = pot_col(atom2) + 0.25d0*(v0*s*w + v0p*sp*wp)*sw
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 + v0p*sp*wp)*sw
672 >         pot = pot + 0.5d0*(v0*s*w)*sw + ebalance
673   #endif  
674         endif
675  
676 < !       dwidx = 1.5d0*rootwi*( 4.0d0*xi*zi/r3 - 6.0d0*xi*zi*(xi2-yi2)/r5 )
677 < !       dwidy = 1.5d0*rootwi*( -4.0d0*yi*zi/r3 - 6.0d0*yi*zi*(xi2-yi2)/r5 )
678 < !       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 )
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 = 3.0d0*wi2*( 4.0d0*xi*zi/r3 - 6.0d0*xi*zi*(xi2-yi2)/r5 )
681 <       dwidy = 3.0d0*wi2*( -4.0d0*yi*zi/r3 - 6.0d0*yi*zi*(xi2-yi2)/r5 )
682 <       dwidz = 3.0d0*wi2*( 2.0d0*(xi2-yi2)/r3 - 6.0d0*zi2*(xi2-yi2)/r5 )
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 = 3.0d0*wj2*( 4.0d0*xj*zj/r3  - 6.0d0*xj*zj*(xj2-yj2)/r5 )
685 <       dwjdy = 3.0d0*wj2*( -4.0d0*yj*zj/r3  - 6.0d0*yj*zj*(xj2-yj2)/r5 )
686 <       dwjdz = 3.0d0*wj2*( 2.0d0*(xj2-yj2)/r3  - 6.0d0*zj2*(xj2-yj2)/r5 )
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 <       uglyi = zif*zif*zis + zif*zis*zis
689 <       uglyj = zjf*zjf*zjs + zjf*zjs*zjs
690 <
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 )
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 = 3.0d0*wi2*( 4.0d0*(yi*zi2 + 0.5d0*yi*(xi2-yi2))/r3 )
693 <       dwiduy = 3.0d0*wi2*( 4.0d0*(xi*zi2 - 0.5d0*xi*(xi2-yi2))/r3 )
694 <       dwiduz = 3.0d0*wi2*( -8.0d0*xi*yi*zi/r3 )
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 <       dwjdux = 3.0d0*wj2*( 4.0d0*(yj*zj2 + 0.5d0*yj*(xj2-yj2))/r3 )
697 <       dwjduy = 3.0d0*wj2*( 4.0d0*(xj*zj2 - 0.5d0*xj*(xj2-yj2))/r3 )
698 <       dwjduz = 3.0d0*wj2*( -8.0d0*xj*yj*zj/r3 )
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 <       dwipdux =  2.0d0*yi*uglyi/rij
701 <       dwipduy = -2.0d0*xi*uglyi/rij
702 <       dwipduz =  0.0d0
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 <       dwjpdux =  2.0d0*yj*uglyj/rij
705 <       dwjpduy = -2.0d0*xj*uglyj/rij
706 <       dwjpduz =  0.0d0
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 + v0p*sp*dwipdux)*sw
712 <       tyi = 0.5d0*(v0*s*dwiduy + v0p*sp*dwipduy)*sw
713 <       tzi = 0.5d0*(v0*s*dwiduz + v0p*sp*dwipduz)*sw
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 + v0p*sp*dwjpdux)*sw
716 <       tyj = 0.5d0*(v0*s*dwjduy + v0p*sp*dwjpduy)*sw
717 <       tzj = 0.5d0*(v0*s*dwjduz + v0p*sp*dwjpduz)*sw
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  
# Line 754 | Line 745 | contains
745  
746         ! first rotate the i terms back into the lab frame:
747  
748 <       radcomxi = (v0*s*dwidx+v0p*sp*dwipdx)*sw
749 <       radcomyi = (v0*s*dwidy+v0p*sp*dwipdy)*sw
750 <       radcomzi = (v0*s*dwidz+v0p*sp*dwipdz)*sw
748 >       radcomxi = (v0*s*dwidx)*sw
749 >       radcomyi = (v0*s*dwidy)*sw
750 >       radcomzi = (v0*s*dwidz)*sw
751  
752 <       radcomxj = (v0*s*dwjdx+v0p*sp*dwjpdx)*sw
753 <       radcomyj = (v0*s*dwjdy+v0p*sp*dwjpdy)*sw
754 <       radcomzj = (v0*s*dwjdz+v0p*sp*dwjpdz)*sw
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) + &
# Line 814 | Line 805 | contains
805  
806         ! now assemble these with the radial-only terms:
807  
808 <       fxradial = 0.5d0*(v0*dsdr*drdx*w + v0p*dspdr*drdx*wp + fxii + fxji)
809 <       fyradial = 0.5d0*(v0*dsdr*drdy*w + v0p*dspdr*drdy*wp + fyii + fyji)
810 <       fzradial = 0.5d0*(v0*dsdr*drdz*w + v0p*dspdr*drdz*wp + fzii + fzji)
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

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