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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 2251 by chrisfen, Sun May 29 21:16:25 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 1.13 2005-05-29 21:16:25 chrisfen Exp $, $Date: 2005-05-29 21:16:25 $, $Name: not supported by cvs2svn $, $Revision: 1.13 $
54  
55   module sticky
56  
# Line 512 | Line 512 | contains
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, &
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 <
519 >    
520      !! i and j are pointers to the two SSD atoms
521 <
521 >    
522      integer, intent(in) :: atom1, atom2
523      real (kind=dp), intent(inout) :: rij, r2
524      real (kind=dp), dimension(3), intent(in) :: d
# Line 530 | Line 530 | contains
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
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, wi2, wj2, eScale, v0scale
536      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
538      real (kind=dp) :: drdx, drdy, drdz
539      real (kind=dp) :: txi, tyi, tzi, txj, tyj, tzj
540      real (kind=dp) :: fxii, fyii, fzii, fxjj, fyjj, fzjj
# Line 548 | Line 546 | contains
546      integer :: id1, id2
547      integer :: me1, me2
548      real (kind=dp) :: w0, v0, v0p, rl, ru, rlp, rup, rbig
549 <
549 >    real (kind=dp) :: zi3, zi4, zi5, zj3, zj4, zj5
550 >    real (kind=dp) :: frac1, frac2
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
# Line 588 | Line 588 | contains
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
591 >       rI = 1.0d0/rij
592 >       rI2 = rI*rI
593 >       rI3 = rI2*rI
594 >       rI4 = rI2*rI2
595 >       rI5 = rI3*rI2
596 >       rI6 = rI3*rI3
597 >       rI7 = rI4*rI3
598 >              
599 >       drdx = d(1) * rI
600 >       drdy = d(2) * rI
601 >       drdz = d(3) * rI
602  
603   #ifdef IS_MPI
604         ! rotate the inter-particle separation into the two different
# Line 626 | Line 631 | contains
631         xi2 = xi*xi
632         yi2 = yi*yi
633         zi2 = zi*zi
634 <
634 >       zi3 = zi2*zi
635 >       zi4 = zi2*zi2
636 >       zi5 = zi3*zi2
637 >       xihat = xi*rI
638 >       yihat = yi*rI
639 >       zihat = zi*rI
640 >      
641         xj2 = xj*xj
642         yj2 = yj*yj
643         zj2 = zj*zj
644 <
644 >       zj3 = zj2*zj
645 >       zj4 = zj2*zj2
646 >       zj5 = zj3*zj2
647 >       xjhat = xj*rI
648 >       yjhat = yj*rI
649 >       zjhat = zj*rI
650 >      
651         call calc_sw_fnc(rij, rl, ru, rlp, rup, s, sp, dsdr, dspdr)
652 <
653 <       wi = 2.0d0*(xi2-yi2)*zi / r3
654 <       wj = 2.0d0*(xj2-yj2)*zj / r3
655 <       !rootwi = sqrt(abs(wi))
656 <       !rootwj = sqrt(abs(wj))
652 >          
653 >       frac1 = 0.25d0
654 >       frac2 = 0.75d0
655 >      
656 >       wi = 2.0d0*(xi2-yi2)*zi*rI3
657 >       wj = 2.0d0*(xj2-yj2)*zj*rI3
658 >      
659         wi2 = wi*wi
660         wj2 = wj*wj
661  
662 <      
644 <       w = wi*wi2+wj*wj2
662 >       w = frac1*wi*wi2 + frac2*wi + frac1*wj*wj2 + frac2*wj + v0p
663  
664 <       zif = zi/rij - 0.6d0
665 <       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)
664 >       vpair = vpair + 0.5d0*(v0*s*w)
665 >      
666         if (do_pot) then
667   #ifdef IS_MPI
668 <          pot_row(atom1) = pot_row(atom1) + 0.25d0*(v0*s*w + v0p*sp*wp)*sw
669 <          pot_col(atom2) = pot_col(atom2) + 0.25d0*(v0*s*w + v0p*sp*wp)*sw
668 >         pot_row(atom1) = pot_row(atom1) + 0.25d0*(v0*s*w)*sw
669 >         pot_col(atom2) = pot_col(atom2) + 0.25d0*(v0*s*w)*sw
670   #else
671 <          pot = pot + 0.5d0*(v0*s*w + v0p*sp*wp)*sw
671 >         pot = pot + 0.5d0*(v0*s*w)*sw
672   #endif  
673         endif
674  
675 < !       dwidx = 1.5d0*rootwi*( 4.0d0*xi*zi/r3 - 6.0d0*xi*zi*(xi2-yi2)/r5 )
676 < !       dwidy = 1.5d0*rootwi*( -4.0d0*yi*zi/r3 - 6.0d0*yi*zi*(xi2-yi2)/r5 )
677 < !       dwidz = 1.5d0*rootwi*( 2.0d0*(xi2-yi2)/r3 - 6.0d0*zi2*(xi2-yi2)/r5 )
678 <
679 < !       dwjdx = 1.5d0*rootwj*( 4.0d0*xj*zj/r3  - 6.0d0*xj*zj*(xj2-yj2)/r5 )
680 < !       dwjdy = 1.5d0*rootwj*( -4.0d0*yj*zj/r3  - 6.0d0*yj*zj*(xj2-yj2)/r5 )
681 < !       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 )
675 >       dwidx = ( 4.0d0*xi*zi*rI3 - 6.0d0*xi*zi*(xi2-yi2)*rI5 )
676 >       dwidy = ( -4.0d0*yi*zi*rI3 - 6.0d0*yi*zi*(xi2-yi2)*rI5 )
677 >       dwidz = ( 2.0d0*(xi2-yi2)*rI3 - 6.0d0*zi2*(xi2-yi2)*rI5 )
678 >      
679 >       dwidx = frac1*3.0d0*wi2*dwidx + frac2*dwidx
680 >       dwidy = frac1*3.0d0*wi2*dwidy + frac2*dwidy
681 >       dwidz = frac1*3.0d0*wi2*dwidz + frac2*dwidz
682  
683 <       dwjdx = 3.0d0*wj2*( 4.0d0*xj*zj/r3  - 6.0d0*xj*zj*(xj2-yj2)/r5 )
684 <       dwjdy = 3.0d0*wj2*( -4.0d0*yj*zj/r3  - 6.0d0*yj*zj*(xj2-yj2)/r5 )
685 <       dwjdz = 3.0d0*wj2*( 2.0d0*(xj2-yj2)/r3  - 6.0d0*zj2*(xj2-yj2)/r5 )
683 >       dwjdx = ( 4.0d0*xj*zj*rI3  - 6.0d0*xj*zj*(xj2-yj2)*rI5 )
684 >       dwjdy = ( -4.0d0*yj*zj*rI3  - 6.0d0*yj*zj*(xj2-yj2)*rI5 )
685 >       dwjdz = ( 2.0d0*(xj2-yj2)*rI3  - 6.0d0*zj2*(xj2-yj2)*rI5 )
686  
687 <       uglyi = zif*zif*zis + zif*zis*zis
688 <       uglyj = zjf*zjf*zjs + zjf*zjs*zjs
689 <
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 )
687 >       dwjdx = frac1*3.0d0*wj2*dwjdx + frac2*dwjdx
688 >       dwjdy = frac1*3.0d0*wj2*dwjdy + frac2*dwjdy
689 >       dwjdz = frac1*3.0d0*wj2*dwjdz + frac2*dwjdz
690        
691 <       dwidux = 3.0d0*wi2*( 4.0d0*(yi*zi2 + 0.5d0*yi*(xi2-yi2))/r3 )
692 <       dwiduy = 3.0d0*wi2*( 4.0d0*(xi*zi2 - 0.5d0*xi*(xi2-yi2))/r3 )
693 <       dwiduz = 3.0d0*wi2*( -8.0d0*xi*yi*zi/r3 )
691 >       dwidux = ( 4.0d0*(yi*zi2 + 0.5d0*yi*(xi2-yi2))*rI3 )
692 >       dwiduy = ( 4.0d0*(xi*zi2 - 0.5d0*xi*(xi2-yi2))*rI3 )
693 >       dwiduz = ( -8.0d0*xi*yi*zi*rI3 )
694  
695 <       dwjdux = 3.0d0*wj2*( 4.0d0*(yj*zj2 + 0.5d0*yj*(xj2-yj2))/r3 )
696 <       dwjduy = 3.0d0*wj2*( 4.0d0*(xj*zj2 - 0.5d0*xj*(xj2-yj2))/r3 )
697 <       dwjduz = 3.0d0*wj2*( -8.0d0*xj*yj*zj/r3 )
695 >       dwidux = frac1*3.0d0*wi2*dwidux + frac2*dwidux
696 >       dwiduy = frac1*3.0d0*wi2*dwiduy + frac2*dwiduy
697 >       dwiduz = frac1*3.0d0*wi2*dwiduz + frac2*dwiduz
698  
699 <       dwipdux =  2.0d0*yi*uglyi/rij
700 <       dwipduy = -2.0d0*xi*uglyi/rij
701 <       dwipduz =  0.0d0
699 >       dwjdux = ( 4.0d0*(yj*zj2 + 0.5d0*yj*(xj2-yj2))*rI3 )
700 >       dwjduy = ( 4.0d0*(xj*zj2 - 0.5d0*xj*(xj2-yj2))*rI3 )
701 >       dwjduz = ( -8.0d0*xj*yj*zj*rI3 )
702  
703 <       dwjpdux =  2.0d0*yj*uglyj/rij
704 <       dwjpduy = -2.0d0*xj*uglyj/rij
705 <       dwjpduz =  0.0d0
703 >       dwjdux = frac1*3.0d0*wj2*dwjdux + frac2*dwjdux
704 >       dwjduy = frac1*3.0d0*wj2*dwjduy + frac2*dwjduy
705 >       dwjduz = frac1*3.0d0*wj2*dwjduz + frac2*dwjduz
706  
707         ! do the torques first since they are easy:
708         ! remember that these are still in the body fixed axes
709  
710 <       txi = 0.5d0*(v0*s*dwidux + v0p*sp*dwipdux)*sw
711 <       tyi = 0.5d0*(v0*s*dwiduy + v0p*sp*dwipduy)*sw
712 <       tzi = 0.5d0*(v0*s*dwiduz + v0p*sp*dwipduz)*sw
710 >       txi = 0.5d0*(v0*s*dwidux)*sw
711 >       tyi = 0.5d0*(v0*s*dwiduy)*sw
712 >       tzi = 0.5d0*(v0*s*dwiduz)*sw
713  
714 <       txj = 0.5d0*(v0*s*dwjdux + v0p*sp*dwjpdux)*sw
715 <       tyj = 0.5d0*(v0*s*dwjduy + v0p*sp*dwjpduy)*sw
716 <       tzj = 0.5d0*(v0*s*dwjduz + v0p*sp*dwjpduz)*sw
714 >       txj = 0.5d0*(v0*s*dwjdux)*sw
715 >       tyj = 0.5d0*(v0*s*dwjduy)*sw
716 >       tzj = 0.5d0*(v0*s*dwjduz)*sw
717  
718         ! go back to lab frame using transpose of rotation matrix:
719  
# Line 754 | Line 744 | contains
744  
745         ! first rotate the i terms back into the lab frame:
746  
747 <       radcomxi = (v0*s*dwidx+v0p*sp*dwipdx)*sw
748 <       radcomyi = (v0*s*dwidy+v0p*sp*dwipdy)*sw
749 <       radcomzi = (v0*s*dwidz+v0p*sp*dwipdz)*sw
747 >       radcomxi = (v0*s*dwidx)*sw
748 >       radcomyi = (v0*s*dwidy)*sw
749 >       radcomzi = (v0*s*dwidz)*sw
750  
751 <       radcomxj = (v0*s*dwjdx+v0p*sp*dwjpdx)*sw
752 <       radcomyj = (v0*s*dwjdy+v0p*sp*dwjpdy)*sw
753 <       radcomzj = (v0*s*dwjdz+v0p*sp*dwjpdz)*sw
751 >       radcomxj = (v0*s*dwjdx)*sw
752 >       radcomyj = (v0*s*dwjdy)*sw
753 >       radcomzj = (v0*s*dwjdz)*sw
754  
755   #ifdef IS_MPI    
756         fxii = a_Row(1,atom1)*(radcomxi) + &
# Line 814 | Line 804 | contains
804  
805         ! now assemble these with the radial-only terms:
806  
807 <       fxradial = 0.5d0*(v0*dsdr*drdx*w + v0p*dspdr*drdx*wp + fxii + fxji)
808 <       fyradial = 0.5d0*(v0*dsdr*drdy*w + v0p*dspdr*drdy*wp + fyii + fyji)
809 <       fzradial = 0.5d0*(v0*dsdr*drdz*w + v0p*dspdr*drdz*wp + fzii + fzji)
807 >       fxradial = 0.5d0*(v0*dsdr*w*drdx + fxii + fxji)
808 >       fyradial = 0.5d0*(v0*dsdr*w*drdy + fyii + fyji)
809 >       fzradial = 0.5d0*(v0*dsdr*w*drdz + fzii + fzji)
810  
811   #ifdef IS_MPI
812         f_Row(1,atom1) = f_Row(1,atom1) + fxradial

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