| 9 |
|
!! @author Matthew Meineke |
| 10 |
|
!! @author Christopher Fennel |
| 11 |
|
!! @author J. Daniel Gezelter |
| 12 |
< |
!! @version $Id: calc_sticky_pair.F90,v 1.15 2003-10-29 20:41:38 mmeineke Exp $, $Date: 2003-10-29 20:41:38 $, $Name: not supported by cvs2svn $, $Revision: 1.15 $ |
| 12 |
> |
!! @version $Id: calc_sticky_pair.F90,v 1.20 2004-05-27 00:48:12 tim Exp $, $Date: 2004-05-27 00:48:12 $, $Name: not supported by cvs2svn $, $Revision: 1.20 $ |
| 13 |
|
|
| 14 |
|
module sticky_pair |
| 15 |
|
|
| 74 |
|
return |
| 75 |
|
end subroutine set_sticky_params |
| 76 |
|
|
| 77 |
< |
subroutine do_sticky_pair(atom1, atom2, d, rij, r2, A, pot, f, t, & |
| 78 |
< |
do_pot, do_stress) |
| 79 |
< |
|
| 77 |
> |
subroutine do_sticky_pair(atom1, atom2, d, rij, r2, sw, vpair, fpair, & |
| 78 |
> |
pot, A, f, t, do_pot) |
| 79 |
> |
|
| 80 |
|
!! This routine does only the sticky portion of the SSD potential |
| 81 |
|
!! [Chandra and Ichiye, J. Chem. Phys. 111, 2701 (1999)]. |
| 82 |
|
!! The Lennard-Jones and dipolar interaction must be handled separately. |
| 83 |
< |
|
| 83 |
> |
|
| 84 |
|
!! We assume that the rotation matrices have already been calculated |
| 85 |
|
!! and placed in the A array. |
| 86 |
|
|
| 89 |
|
integer, intent(in) :: atom1, atom2 |
| 90 |
|
real (kind=dp), intent(inout) :: rij, r2 |
| 91 |
|
real (kind=dp), dimension(3), intent(in) :: d |
| 92 |
< |
real (kind=dp) :: pot |
| 93 |
< |
real (kind=dp), dimension(9,getNlocal()) :: A |
| 94 |
< |
real (kind=dp), dimension(3,getNlocal()) :: f |
| 95 |
< |
real (kind=dp), dimension(3,getNlocal()) :: t |
| 96 |
< |
logical, intent(in) :: do_pot, do_stress |
| 92 |
> |
real (kind=dp), dimension(3), intent(inout) :: fpair |
| 93 |
> |
real (kind=dp) :: pot, vpair, sw |
| 94 |
> |
real (kind=dp), dimension(9,nLocal) :: A |
| 95 |
> |
real (kind=dp), dimension(3,nLocal) :: f |
| 96 |
> |
real (kind=dp), dimension(3,nLocal) :: t |
| 97 |
> |
logical, intent(in) :: do_pot |
| 98 |
|
|
| 99 |
|
real (kind=dp) :: xi, yi, zi, xj, yj, zj, xi2, yi2, zi2, xj2, yj2, zj2 |
| 100 |
|
real (kind=dp) :: r3, r5, r6, s, sp, dsdr, dspdr |
| 181 |
|
wjp = zjf*zjf*zjs*zjs - SSD_w0 |
| 182 |
|
wp = wip + wjp |
| 183 |
|
|
| 184 |
+ |
vpair = vpair + 0.5d0*(SSD_v0*s*w + SSD_v0p*sp*wp) |
| 185 |
|
if (do_pot) then |
| 186 |
|
#ifdef IS_MPI |
| 187 |
< |
pot_row(atom1) = pot_row(atom1) + 0.25d0*(SSD_v0*s*w + SSD_v0p*sp*wp) |
| 188 |
< |
pot_col(atom2) = pot_col(atom2) + 0.25d0*(SSD_v0*s*w + SSD_v0p*sp*wp) |
| 187 |
> |
pot_row(atom1) = pot_row(atom1) + 0.25d0*(SSD_v0*s*w + SSD_v0p*sp*wp)*sw |
| 188 |
> |
pot_col(atom2) = pot_col(atom2) + 0.25d0*(SSD_v0*s*w + SSD_v0p*sp*wp)*sw |
| 189 |
|
#else |
| 190 |
< |
pot = pot + 0.5d0*(SSD_v0*s*w + SSD_v0p*sp*wp) |
| 190 |
> |
pot = pot + 0.5d0*(SSD_v0*s*w + SSD_v0p*sp*wp)*sw |
| 191 |
|
#endif |
| 192 |
|
endif |
| 193 |
|
|
| 229 |
|
! do the torques first since they are easy: |
| 230 |
|
! remember that these are still in the body fixed axes |
| 231 |
|
|
| 232 |
< |
txi = 0.5d0*(SSD_v0*s*dwidux + SSD_v0p*sp*dwipdux) |
| 233 |
< |
tyi = 0.5d0*(SSD_v0*s*dwiduy + SSD_v0p*sp*dwipduy) |
| 234 |
< |
tzi = 0.5d0*(SSD_v0*s*dwiduz + SSD_v0p*sp*dwipduz) |
| 232 |
> |
txi = 0.5d0*(SSD_v0*s*dwidux + SSD_v0p*sp*dwipdux)*sw |
| 233 |
> |
tyi = 0.5d0*(SSD_v0*s*dwiduy + SSD_v0p*sp*dwipduy)*sw |
| 234 |
> |
tzi = 0.5d0*(SSD_v0*s*dwiduz + SSD_v0p*sp*dwipduz)*sw |
| 235 |
|
|
| 236 |
< |
txj = 0.5d0*(SSD_v0*s*dwjdux + SSD_v0p*sp*dwjpdux) |
| 237 |
< |
tyj = 0.5d0*(SSD_v0*s*dwjduy + SSD_v0p*sp*dwjpduy) |
| 238 |
< |
tzj = 0.5d0*(SSD_v0*s*dwjduz + SSD_v0p*sp*dwjpduz) |
| 236 |
> |
txj = 0.5d0*(SSD_v0*s*dwjdux + SSD_v0p*sp*dwjpdux)*sw |
| 237 |
> |
tyj = 0.5d0*(SSD_v0*s*dwjduy + SSD_v0p*sp*dwjpduy)*sw |
| 238 |
> |
tzj = 0.5d0*(SSD_v0*s*dwjduz + SSD_v0p*sp*dwjpduz)*sw |
| 239 |
|
|
| 240 |
|
! go back to lab frame using transpose of rotation matrix: |
| 241 |
|
|
| 266 |
|
|
| 267 |
|
! first rotate the i terms back into the lab frame: |
| 268 |
|
|
| 269 |
< |
radcomxi = SSD_v0*s*dwidx+SSD_v0p*sp*dwipdx |
| 270 |
< |
radcomyi = SSD_v0*s*dwidy+SSD_v0p*sp*dwipdy |
| 271 |
< |
radcomzi = SSD_v0*s*dwidz+SSD_v0p*sp*dwipdz |
| 269 |
> |
radcomxi = (SSD_v0*s*dwidx+SSD_v0p*sp*dwipdx)*sw |
| 270 |
> |
radcomyi = (SSD_v0*s*dwidy+SSD_v0p*sp*dwipdy)*sw |
| 271 |
> |
radcomzi = (SSD_v0*s*dwidz+SSD_v0p*sp*dwipdz)*sw |
| 272 |
|
|
| 273 |
< |
radcomxj = SSD_v0*s*dwjdx+SSD_v0p*sp*dwjpdx |
| 274 |
< |
radcomyj = SSD_v0*s*dwjdy+SSD_v0p*sp*dwjpdy |
| 275 |
< |
radcomzj = SSD_v0*s*dwjdz+SSD_v0p*sp*dwjpdz |
| 273 |
> |
radcomxj = (SSD_v0*s*dwjdx+SSD_v0p*sp*dwjpdx)*sw |
| 274 |
> |
radcomyj = (SSD_v0*s*dwjdy+SSD_v0p*sp*dwjpdy)*sw |
| 275 |
> |
radcomzj = (SSD_v0*s*dwjdz+SSD_v0p*sp*dwjpdz)*sw |
| 276 |
|
|
| 277 |
|
#ifdef IS_MPI |
| 278 |
|
fxii = a_Row(1,atom1)*(radcomxi) + & |
| 348 |
|
f(3,atom2) = f(3,atom2) - fzradial |
| 349 |
|
#endif |
| 350 |
|
|
| 349 |
– |
if (do_stress) then |
| 350 |
– |
|
| 351 |
|
#ifdef IS_MPI |
| 352 |
< |
id1 = tagRow(atom1) |
| 353 |
< |
id2 = tagColumn(atom2) |
| 352 |
> |
id1 = AtomRowToGlobal(atom1) |
| 353 |
> |
id2 = AtomColToGlobal(atom2) |
| 354 |
|
#else |
| 355 |
< |
id1 = atom1 |
| 356 |
< |
id2 = atom2 |
| 355 |
> |
id1 = atom1 |
| 356 |
> |
id2 = atom2 |
| 357 |
|
#endif |
| 358 |
< |
|
| 359 |
< |
if (molMembershipList(id1) .ne. molMembershipList(id2)) then |
| 360 |
< |
|
| 361 |
< |
! because the d vector is the rj - ri vector, and |
| 362 |
< |
! because fxradial, fyradial, and fzradial are the |
| 363 |
< |
! (positive) force on atom i (negative on atom j) we need |
| 364 |
< |
! a negative sign here: |
| 365 |
< |
|
| 366 |
< |
tau_Temp(1) = tau_Temp(1) - d(1) * fxradial |
| 367 |
< |
tau_Temp(2) = tau_Temp(2) - d(1) * fyradial |
| 368 |
< |
tau_Temp(3) = tau_Temp(3) - d(1) * fzradial |
| 369 |
< |
tau_Temp(4) = tau_Temp(4) - d(2) * fxradial |
| 370 |
< |
tau_Temp(5) = tau_Temp(5) - d(2) * fyradial |
| 371 |
< |
tau_Temp(6) = tau_Temp(6) - d(2) * fzradial |
| 372 |
< |
tau_Temp(7) = tau_Temp(7) - d(3) * fxradial |
| 373 |
< |
tau_Temp(8) = tau_Temp(8) - d(3) * fyradial |
| 374 |
< |
tau_Temp(9) = tau_Temp(9) - d(3) * fzradial |
| 375 |
< |
|
| 376 |
< |
virial_Temp = virial_Temp + (tau_Temp(1) + tau_Temp(5) + tau_Temp(9)) |
| 377 |
< |
endif |
| 358 |
> |
|
| 359 |
> |
if (molMembershipList(id1) .ne. molMembershipList(id2)) then |
| 360 |
> |
|
| 361 |
> |
fpair(1) = fpair(1) + fxradial |
| 362 |
> |
fpair(2) = fpair(2) + fyradial |
| 363 |
> |
fpair(3) = fpair(3) + fzradial |
| 364 |
> |
|
| 365 |
|
endif |
| 366 |
|
endif |
| 380 |
– |
|
| 367 |
|
end subroutine do_sticky_pair |
| 368 |
|
|
| 369 |
|
!! calculates the switching functions and their derivatives for a given |
