9 |
|
!! @author Matthew Meineke |
10 |
|
!! @author Christopher Fennel |
11 |
|
!! @author J. Daniel Gezelter |
12 |
< |
!! @version $Id: calc_sticky_pair.F90,v 1.1.1.1 2003-03-21 17:42:12 mmeineke Exp $, $Date: 2003-03-21 17:42:12 $, $Name: not supported by cvs2svn $, $Revision: 1.1.1.1 $ |
12 |
> |
!! @version $Id: calc_sticky_pair.F90,v 1.7 2003-04-08 22:38:43 chuckv Exp $, $Date: 2003-04-08 22:38:43 $, $Name: not supported by cvs2svn $, $Revision: 1.7 $ |
13 |
|
|
14 |
|
module sticky_pair |
15 |
|
|
16 |
|
use force_globals |
17 |
|
use definitions |
18 |
+ |
use simulation |
19 |
|
#ifdef IS_MPI |
20 |
|
use mpiSimulation |
21 |
|
#endif |
25 |
|
PRIVATE |
26 |
|
|
27 |
|
logical, save :: sticky_initialized = .false. |
28 |
< |
real( kind = dp ), save :: SSD_w0 |
29 |
< |
real( kind = dp ), save :: SSD_v0 |
30 |
< |
real( kind = dp ), save :: SSD_rl |
31 |
< |
real( kind = dp ), save :: SSD_ru |
32 |
< |
real( kind = dp ), save :: SSD_rup |
28 |
> |
real( kind = dp ), save :: SSD_w0 = 0.0_dp |
29 |
> |
real( kind = dp ), save :: SSD_v0 = 0.0_dp |
30 |
> |
real( kind = dp ), save :: SSD_rl = 0.0_dp |
31 |
> |
real( kind = dp ), save :: SSD_ru = 0.0_dp |
32 |
> |
real( kind = dp ), save :: SSD_rup = 0.0_dp |
33 |
|
|
34 |
|
public :: check_sticky_FF |
35 |
|
public :: set_sticky_params |
75 |
|
real (kind=dp), intent(inout) :: rij, r2 |
76 |
|
real (kind=dp), dimension(3), intent(in) :: d |
77 |
|
real (kind=dp) :: pot |
78 |
< |
real (kind=dp), dimension(:,:) :: A |
79 |
< |
real (kind=dp), dimension(:,:) :: f |
80 |
< |
real (kind=dp), dimension(:,:) :: t |
78 |
> |
real (kind=dp), dimension(9,getNlocal()) :: A |
79 |
> |
real (kind=dp), dimension(3,getNlocal()) :: f |
80 |
> |
real (kind=dp), dimension(3,getNlocal()) :: t |
81 |
|
logical, intent(in) :: do_pot, do_stress |
82 |
|
|
83 |
|
real (kind=dp) :: xi, yi, zi, xj, yj, zj, xi2, yi2, zi2, xj2, yj2, zj2 |
93 |
|
real (kind=dp) :: fxii, fyii, fzii, fxjj, fyjj, fzjj |
94 |
|
real (kind=dp) :: fxij, fyij, fzij, fxji, fyji, fzji |
95 |
|
real (kind=dp) :: fxradial, fyradial, fzradial |
96 |
+ |
real (kind=dp) :: rijtest, rjitest |
97 |
|
|
98 |
|
if (.not.sticky_initialized) then |
99 |
|
write(*,*) 'Sticky forces not initialized!' |
142 |
|
xj2 = xj*xj |
143 |
|
yj2 = yj*yj |
144 |
|
zj2 = zj*zj |
145 |
< |
|
145 |
> |
|
146 |
|
call calc_sw_fnc(rij, s, sp, dsdr, dspdr) |
147 |
|
|
148 |
|
wi = 2.0d0*(xi2-yi2)*zi / r3 |
159 |
|
wjp = zjf*zjf*zjs*zjs - SSD_w0 |
160 |
|
wp = wip + wjp |
161 |
|
|
160 |
– |
|
162 |
|
if (do_pot) then |
163 |
|
#ifdef IS_MPI |
164 |
|
pot_row(atom1) = pot_row(atom1) + 0.25d0*SSD_v0*(s*w + sp*wp) |
304 |
|
f_Row(2,atom1) = f_Row(2,atom1) + fyradial |
305 |
|
f_Row(3,atom1) = f_Row(3,atom1) + fzradial |
306 |
|
|
307 |
< |
f_Col(1,atom2) = f_Col(1,atom2) + 0.5d0*SSD_v0*(-dsdr*drdx*w - & |
308 |
< |
dspdr*drdx*wp + fxjj + fxij) |
309 |
< |
f_Col(2,atom2) = f_Col(2,atom2) + 0.5d0*SSD_v0*(-dsdr*drdy*w - & |
309 |
< |
dspdr*drdy*wp + fyjj + fyij) |
310 |
< |
f_Col(3,atom2) = f_Col(3,atom2) + 0.5d0*SSD_v0*(-dsdr*drdz*w - & |
311 |
< |
dspdr*drdz*wp + fzjj + fzij) |
307 |
> |
f_Col(1,atom2) = f_Col(1,atom2) - fxradial |
308 |
> |
f_Col(2,atom2) = f_Col(2,atom2) - fyradial |
309 |
> |
f_Col(3,atom2) = f_Col(3,atom2) - fzradial |
310 |
|
#else |
311 |
|
f(1,atom1) = f(1,atom1) + fxradial |
312 |
|
f(2,atom1) = f(2,atom1) + fyradial |
313 |
|
f(3,atom1) = f(3,atom1) + fzradial |
314 |
|
|
315 |
< |
f(1,atom2) = f(1,atom2) + 0.5d0*SSD_v0*(-dsdr*drdx*w - dspdr*drdx*wp + & |
316 |
< |
fxjj + fxij) |
317 |
< |
f(2,atom2) = f(2,atom2) + 0.5d0*SSD_v0*(-dsdr*drdy*w - dspdr*drdy*wp + & |
320 |
< |
fyjj + fyij) |
321 |
< |
f(3,atom2) = f(3,atom2) + 0.5d0*SSD_v0*(-dsdr*drdz*w - dspdr*drdz*wp + & |
322 |
< |
fzjj + fzij) |
315 |
> |
f(1,atom2) = f(1,atom2) - fxradial |
316 |
> |
f(2,atom2) = f(2,atom2) - fyradial |
317 |
> |
f(3,atom2) = f(3,atom2) - fzradial |
318 |
|
#endif |
319 |
|
|
320 |
|
if (do_stress) then |