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!! @author Matthew Meineke |
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!! @author Christopher Fennel |
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!! @author J. Daniel Gezelter |
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< |
!! @version $Id: calc_sticky_pair.F90,v 1.13 2003-08-27 16:16:01 tim Exp $, $Date: 2003-08-27 16:16:01 $, $Name: not supported by cvs2svn $, $Revision: 1.13 $ |
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!! @version $Id: calc_sticky_pair.F90,v 1.18 2004-05-11 21:31:14 gezelter Exp $, $Date: 2004-05-11 21:31:14 $, $Name: not supported by cvs2svn $, $Revision: 1.18 $ |
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module sticky_pair |
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return |
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end subroutine set_sticky_params |
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< |
subroutine do_sticky_pair(atom1, atom2, d, rij, r2, A, pot, f, t, & |
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> |
subroutine do_sticky_pair(atom1, atom2, d, rij, r2, sw, vpair, pot, A,f, t, & |
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do_pot, do_stress) |
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< |
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> |
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!! This routine does only the sticky portion of the SSD potential |
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!! [Chandra and Ichiye, J. Chem. Phys. 111, 2701 (1999)]. |
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!! The Lennard-Jones and dipolar interaction must be handled separately. |
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> |
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!! We assume that the rotation matrices have already been calculated |
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!! and placed in the A array. |
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integer, intent(in) :: atom1, atom2 |
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real (kind=dp), intent(inout) :: rij, r2 |
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real (kind=dp), dimension(3), intent(in) :: d |
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real (kind=dp) :: pot |
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< |
real (kind=dp), dimension(9,getNlocal()) :: A |
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< |
real (kind=dp), dimension(3,getNlocal()) :: f |
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< |
real (kind=dp), dimension(3,getNlocal()) :: t |
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> |
real (kind=dp) :: pot, vpair, sw |
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> |
real (kind=dp), dimension(9,nLocal) :: A |
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> |
real (kind=dp), dimension(3,nLocal) :: f |
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> |
real (kind=dp), dimension(3,nLocal) :: t |
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logical, intent(in) :: do_pot, do_stress |
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real (kind=dp) :: xi, yi, zi, xj, yj, zj, xi2, yi2, zi2, xj2, yj2, zj2 |
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return |
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endif |
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+ |
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if ( rij .LE. SSD_rbig ) then |
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r3 = r2*rij |
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wjp = zjf*zjf*zjs*zjs - SSD_w0 |
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wp = wip + wjp |
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+ |
vpair = vpair + 0.5d0*(SSD_v0*s*w + SSD_v0p*sp*wp) |
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if (do_pot) then |
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#ifdef IS_MPI |
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< |
pot_row(atom1) = pot_row(atom1) + 0.25d0*(SSD_v0*s*w + SSD_v0p*sp*wp) |
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< |
pot_col(atom2) = pot_col(atom2) + 0.25d0*(SSD_v0*s*w + SSD_v0p*sp*wp) |
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> |
pot_row(atom1) = pot_row(atom1) + 0.25d0*(SSD_v0*s*w + SSD_v0p*sp*wp)*sw |
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> |
pot_col(atom2) = pot_col(atom2) + 0.25d0*(SSD_v0*s*w + SSD_v0p*sp*wp)*sw |
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#else |
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< |
pot = pot + 0.5d0*(SSD_v0*s*w + SSD_v0p*sp*wp) |
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> |
pot = pot + 0.5d0*(SSD_v0*s*w + SSD_v0p*sp*wp)*sw |
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#endif |
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endif |
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! do the torques first since they are easy: |
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! remember that these are still in the body fixed axes |
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| 231 |
< |
txi = 0.5d0*(SSD_v0*s*dwidux + SSD_v0p*sp*dwipdux) |
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< |
tyi = 0.5d0*(SSD_v0*s*dwiduy + SSD_v0p*sp*dwipduy) |
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< |
tzi = 0.5d0*(SSD_v0*s*dwiduz + SSD_v0p*sp*dwipduz) |
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> |
txi = 0.5d0*(SSD_v0*s*dwidux + SSD_v0p*sp*dwipdux)*sw |
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> |
tyi = 0.5d0*(SSD_v0*s*dwiduy + SSD_v0p*sp*dwipduy)*sw |
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> |
tzi = 0.5d0*(SSD_v0*s*dwiduz + SSD_v0p*sp*dwipduz)*sw |
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|
| 235 |
< |
txj = 0.5d0*(SSD_v0*s*dwjdux + SSD_v0p*sp*dwjpdux) |
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< |
tyj = 0.5d0*(SSD_v0*s*dwjduy + SSD_v0p*sp*dwjpduy) |
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< |
tzj = 0.5d0*(SSD_v0*s*dwjduz + SSD_v0p*sp*dwjpduz) |
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> |
txj = 0.5d0*(SSD_v0*s*dwjdux + SSD_v0p*sp*dwjpdux)*sw |
| 236 |
> |
tyj = 0.5d0*(SSD_v0*s*dwjduy + SSD_v0p*sp*dwjpduy)*sw |
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> |
tzj = 0.5d0*(SSD_v0*s*dwjduz + SSD_v0p*sp*dwjpduz)*sw |
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! go back to lab frame using transpose of rotation matrix: |
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! first rotate the i terms back into the lab frame: |
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| 268 |
< |
radcomxi = SSD_v0*s*dwidx+SSD_v0p*sp*dwipdx |
| 269 |
< |
radcomyi = SSD_v0*s*dwidy+SSD_v0p*sp*dwipdy |
| 270 |
< |
radcomzi = SSD_v0*s*dwidz+SSD_v0p*sp*dwipdz |
| 268 |
> |
radcomxi = (SSD_v0*s*dwidx+SSD_v0p*sp*dwipdx)*sw |
| 269 |
> |
radcomyi = (SSD_v0*s*dwidy+SSD_v0p*sp*dwipdy)*sw |
| 270 |
> |
radcomzi = (SSD_v0*s*dwidz+SSD_v0p*sp*dwipdz)*sw |
| 271 |
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|
| 272 |
< |
radcomxj = SSD_v0*s*dwjdx+SSD_v0p*sp*dwjpdx |
| 273 |
< |
radcomyj = SSD_v0*s*dwjdy+SSD_v0p*sp*dwjpdy |
| 274 |
< |
radcomzj = SSD_v0*s*dwjdz+SSD_v0p*sp*dwjpdz |
| 272 |
> |
radcomxj = (SSD_v0*s*dwjdx+SSD_v0p*sp*dwjpdx)*sw |
| 273 |
> |
radcomyj = (SSD_v0*s*dwjdy+SSD_v0p*sp*dwjpdy)*sw |
| 274 |
> |
radcomzj = (SSD_v0*s*dwjdz+SSD_v0p*sp*dwjpdz)*sw |
| 275 |
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|
| 276 |
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#ifdef IS_MPI |
| 277 |
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fxii = a_Row(1,atom1)*(radcomxi) + & |
| 347 |
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f(3,atom2) = f(3,atom2) - fzradial |
| 348 |
|
#endif |
| 349 |
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|
| 350 |
+ |
if (do_stress) then |
| 351 |
+ |
|
| 352 |
|
#ifdef IS_MPI |
| 353 |
|
id1 = tagRow(atom1) |
| 354 |
|
id2 = tagColumn(atom2) |
| 357 |
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id2 = atom2 |
| 358 |
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#endif |
| 359 |
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|
| 356 |
– |
if (do_stress) then |
| 360 |
|
if (molMembershipList(id1) .ne. molMembershipList(id2)) then |
| 361 |
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|
| 362 |
|
! because the d vector is the rj - ri vector, and |
