| 50 |
|
!! @author Matthew Meineke |
| 51 |
|
!! @author Christopher Fennell |
| 52 |
|
!! @author J. Daniel Gezelter |
| 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 $ |
| 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 |
|
|
| 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) |
| 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 |
| 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 |
| 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, wi2, wj2 |
| 535 |
> |
real (kind=dp) :: wi, wj, w, wi2, wj2, eScale, v0scale |
| 536 |
|
real (kind=dp) :: dwidx, dwidy, dwidz, dwjdx, dwjdy, dwjdz |
| 537 |
|
real (kind=dp) :: dwidux, dwiduy, dwiduz, dwjdux, dwjduy, dwjduz |
| 538 |
|
real (kind=dp) :: drdx, drdy, drdz |
| 650 |
|
|
| 651 |
|
call calc_sw_fnc(rij, rl, ru, rlp, rup, s, sp, dsdr, dspdr) |
| 652 |
|
|
| 653 |
< |
frac1 = 1.5d0 |
| 654 |
< |
frac2 = 0.5d0 |
| 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 |
| 659 |
|
wi2 = wi*wi |
| 660 |
|
wj2 = wj*wj |
| 661 |
|
|
| 662 |
< |
w = frac1*wi*wi2 + frac2*wi + frac1*wj*wj2 + frac2*wj |
| 662 |
> |
w = frac1*wi*wi2 + frac2*wi + frac1*wj*wj2 + frac2*wj + v0p |
| 663 |
|
|
| 664 |
< |
vpair = vpair + 0.5d0*(v0*s*w) + ebalance |
| 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)*sw |
| 669 |
|
pot_col(atom2) = pot_col(atom2) + 0.25d0*(v0*s*w)*sw |
| 670 |
|
#else |
| 671 |
< |
pot = pot + 0.5d0*(v0*s*w)*sw + ebalance |
| 671 |
> |
pot = pot + 0.5d0*(v0*s*w)*sw |
| 672 |
|
#endif |
| 673 |
|
endif |
| 674 |
|
|
| 804 |
|
|
| 805 |
|
! now assemble these with the radial-only terms: |
| 806 |
|
|
| 807 |
< |
fxradial = 0.5d0*(v0*dsdr*w*drdx + fxii + fxji + ebalance*xihat) |
| 808 |
< |
fyradial = 0.5d0*(v0*dsdr*w*drdy + fyii + fyji + ebalance*yihat) |
| 809 |
< |
fzradial = 0.5d0*(v0*dsdr*w*drdz + fzii + fzji + ebalance*zihat) |
| 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 |
