9 |
|
!! @author Matthew Meineke |
10 |
|
!! @author Christopher Fennel |
11 |
|
!! @author J. Daniel Gezelter |
12 |
< |
!! @version $Id: calc_sticky_pair.F90,v 1.16 2004-01-05 22:49:14 chuckv Exp $, $Date: 2004-01-05 22:49:14 $, $Name: not supported by cvs2svn $, $Revision: 1.16 $ |
12 |
> |
!! @version $Id: calc_sticky_pair.F90,v 1.17 2004-05-07 21:35:04 gezelter Exp $, $Date: 2004-05-07 21:35:04 $, $Name: not supported by cvs2svn $, $Revision: 1.17 $ |
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, & |
77 |
> |
subroutine do_sticky_pair(atom1, atom2, d, rij, r2, sw, vpair, pot, A,f, t, & |
78 |
|
do_pot, do_stress) |
79 |
|
|
80 |
|
!! This routine does only the sticky portion of the SSD potential |
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 |
92 |
> |
real (kind=dp) :: pot, vpair, sw |
93 |
|
real (kind=dp), dimension(9,nLocal) :: A |
94 |
|
real (kind=dp), dimension(3,nLocal) :: f |
95 |
|
real (kind=dp), dimension(3,nLocal) :: t |
180 |
|
wjp = zjf*zjf*zjs*zjs - SSD_w0 |
181 |
|
wp = wip + wjp |
182 |
|
|
183 |
+ |
vpair = vpair + 0.5d0*(SSD_v0*s*w + SSD_v0p*sp*wp) |
184 |
|
if (do_pot) then |
185 |
|
#ifdef IS_MPI |
186 |
< |
pot_row(atom1) = pot_row(atom1) + 0.25d0*(SSD_v0*s*w + SSD_v0p*sp*wp) |
187 |
< |
pot_col(atom2) = pot_col(atom2) + 0.25d0*(SSD_v0*s*w + SSD_v0p*sp*wp) |
186 |
> |
pot_row(atom1) = pot_row(atom1) + 0.25d0*(SSD_v0*s*w + SSD_v0p*sp*wp)*sw |
187 |
> |
pot_col(atom2) = pot_col(atom2) + 0.25d0*(SSD_v0*s*w + SSD_v0p*sp*wp)*sw |
188 |
|
#else |
189 |
< |
pot = pot + 0.5d0*(SSD_v0*s*w + SSD_v0p*sp*wp) |
189 |
> |
pot = pot + 0.5d0*(SSD_v0*s*w + SSD_v0p*sp*wp)*sw |
190 |
|
#endif |
191 |
|
endif |
192 |
|
|
228 |
|
! do the torques first since they are easy: |
229 |
|
! remember that these are still in the body fixed axes |
230 |
|
|
231 |
< |
txi = 0.5d0*(SSD_v0*s*dwidux + SSD_v0p*sp*dwipdux) |
232 |
< |
tyi = 0.5d0*(SSD_v0*s*dwiduy + SSD_v0p*sp*dwipduy) |
233 |
< |
tzi = 0.5d0*(SSD_v0*s*dwiduz + SSD_v0p*sp*dwipduz) |
231 |
> |
txi = 0.5d0*(SSD_v0*s*dwidux + SSD_v0p*sp*dwipdux)*sw |
232 |
> |
tyi = 0.5d0*(SSD_v0*s*dwiduy + SSD_v0p*sp*dwipduy)*sw |
233 |
> |
tzi = 0.5d0*(SSD_v0*s*dwiduz + SSD_v0p*sp*dwipduz)*sw |
234 |
|
|
235 |
< |
txj = 0.5d0*(SSD_v0*s*dwjdux + SSD_v0p*sp*dwjpdux) |
236 |
< |
tyj = 0.5d0*(SSD_v0*s*dwjduy + SSD_v0p*sp*dwjpduy) |
237 |
< |
tzj = 0.5d0*(SSD_v0*s*dwjduz + SSD_v0p*sp*dwjpduz) |
235 |
> |
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 |
237 |
> |
tzj = 0.5d0*(SSD_v0*s*dwjduz + SSD_v0p*sp*dwjpduz)*sw |
238 |
|
|
239 |
|
! go back to lab frame using transpose of rotation matrix: |
240 |
|
|
265 |
|
|
266 |
|
! first rotate the i terms back into the lab frame: |
267 |
|
|
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 |
|
|
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 |
|
|
276 |
|
#ifdef IS_MPI |
277 |
|
fxii = a_Row(1,atom1)*(radcomxi) + & |