4 |
|
|
5 |
|
!! @author Charles F. Vardeman II |
6 |
|
!! @author Matthew Meineke |
7 |
< |
!! @version $Id: do_Forces.F90,v 1.20 2003-07-15 22:22:41 mmeineke Exp $, $Date: 2003-07-15 22:22:41 $, $Name: not supported by cvs2svn $, $Revision: 1.20 $ |
7 |
> |
!! @version $Id: do_Forces.F90,v 1.21 2003-07-16 21:30:55 mmeineke Exp $, $Date: 2003-07-16 21:30:55 $, $Name: not supported by cvs2svn $, $Revision: 1.21 $ |
8 |
|
|
9 |
|
module do_Forces |
10 |
|
use force_globals |
17 |
|
use dipole_dipole |
18 |
|
use reaction_field |
19 |
|
use gb_pair |
20 |
+ |
use vector_class |
21 |
|
#ifdef IS_MPI |
22 |
|
use mpiSimulation |
23 |
|
#endif |
28 |
|
#define __FORTRAN90 |
29 |
|
#include "fForceField.h" |
30 |
|
|
31 |
< |
logical, save :: do_forces_initialized = .false. |
31 |
> |
logical, save :: do_forces_initialized = .false., haveRlist = .false. |
32 |
> |
logical, save :: havePolicies = .false. |
33 |
|
logical, save :: FF_uses_LJ |
34 |
|
logical, save :: FF_uses_sticky |
35 |
|
logical, save :: FF_uses_dipoles |
37 |
|
logical, save :: FF_uses_GB |
38 |
|
logical, save :: FF_uses_EAM |
39 |
|
|
40 |
+ |
real(kind=dp), save :: rlist, rlistsq |
41 |
+ |
|
42 |
|
public :: init_FF |
43 |
|
public :: do_force_loop |
44 |
+ |
public :: setRlistDF |
45 |
|
|
46 |
|
contains |
47 |
|
|
48 |
+ |
subroutine setRlistDF( this_rlist ) |
49 |
+ |
|
50 |
+ |
real(kind=dp) :: this_rlist |
51 |
+ |
|
52 |
+ |
rlist = this_rlist |
53 |
+ |
rlistsq = rlist * rlist |
54 |
+ |
|
55 |
+ |
haveRlist = .true. |
56 |
+ |
if( havePolicies ) do_forces_initialized = .true. |
57 |
+ |
|
58 |
+ |
end subroutine setRlistDF |
59 |
+ |
|
60 |
|
subroutine init_FF(LJMIXPOLICY, use_RF_c, thisStat) |
61 |
|
|
62 |
|
integer, intent(in) :: LJMIXPOLICY |
104 |
|
!! check to make sure the FF_uses_RF setting makes sense |
105 |
|
|
106 |
|
if (FF_uses_dipoles) then |
90 |
– |
rrf = getRrf() |
91 |
– |
rt = getRt() |
92 |
– |
call initialize_dipole(rrf, rt) |
107 |
|
if (FF_uses_RF) then |
108 |
|
dielect = getDielect() |
109 |
< |
call initialize_rf(rrf, rt, dielect) |
109 |
> |
call initialize_rf(dielect) |
110 |
|
endif |
111 |
|
else |
112 |
|
if (FF_uses_RF) then |
114 |
|
thisStat = -1 |
115 |
|
return |
116 |
|
endif |
117 |
< |
endif |
117 |
> |
endif |
118 |
|
|
119 |
|
if (FF_uses_LJ) then |
120 |
|
|
107 |
– |
call getRcut(rcut) |
108 |
– |
|
121 |
|
select case (LJMIXPOLICY) |
122 |
|
case (LB_MIXING_RULE) |
123 |
< |
call init_lj_FF(LB_MIXING_RULE, rcut, my_status) |
123 |
> |
call init_lj_FF(LB_MIXING_RULE, my_status) |
124 |
|
case (EXPLICIT_MIXING_RULE) |
125 |
< |
call init_lj_FF(EXPLICIT_MIXING_RULE, rcut, my_status) |
125 |
> |
call init_lj_FF(EXPLICIT_MIXING_RULE, my_status) |
126 |
|
case default |
127 |
|
write(default_error,*) 'unknown LJ Mixing Policy!' |
128 |
|
thisStat = -1 |
162 |
|
endif |
163 |
|
endif |
164 |
|
|
165 |
< |
do_forces_initialized = .true. |
166 |
< |
|
165 |
> |
havePolicies = .true. |
166 |
> |
if( haveRlist ) do_forces_initialized = .true. |
167 |
> |
|
168 |
|
end subroutine init_FF |
169 |
|
|
170 |
|
|
198 |
|
logical :: update_nlist |
199 |
|
integer :: i, j, jbeg, jend, jnab |
200 |
|
integer :: nlist |
201 |
< |
real( kind = DP ) :: rijsq, rlistsq, rcutsq, rlist, rcut, rrf, rt, dielect |
201 |
> |
real( kind = DP ) :: rijsq |
202 |
|
real(kind=dp),dimension(3) :: d |
203 |
|
real(kind=dp) :: rfpot, mu_i, virial |
204 |
|
integer :: me_i |
206 |
|
integer :: neighborListSize |
207 |
|
integer :: listerror, error |
208 |
|
integer :: localError |
209 |
+ |
|
210 |
+ |
real(kind=dp) :: listSkin = 1.0 |
211 |
|
|
212 |
|
|
213 |
|
!! initialize local variables |
222 |
|
natoms = nlocal |
223 |
|
#endif |
224 |
|
|
210 |
– |
call getRcut(rcut,rc2=rcutsq) |
211 |
– |
call getRlist(rlist,rlistsq) |
212 |
– |
rt = getRt() |
213 |
– |
rrf = getRrf() |
214 |
– |
dielect = getDielect() |
215 |
– |
|
216 |
– |
if( FF_uses_LJ) then |
217 |
– |
call lj_new_rcut( rcut, localError ) |
218 |
– |
if ( localError .ne. 0 ) then |
219 |
– |
error = -1 |
220 |
– |
return |
221 |
– |
end if |
222 |
– |
end if |
223 |
– |
|
224 |
– |
|
225 |
– |
if( FF_uses_dipoles ) then |
226 |
– |
|
227 |
– |
if( rcut .lt. rrf ) then |
228 |
– |
rcut = rrf |
229 |
– |
rlist = rcut + 1.0_dp |
230 |
– |
rcutsq = rcut * rcut |
231 |
– |
rlistsq = rlist * rlist |
232 |
– |
end if |
233 |
– |
|
234 |
– |
call initialize_dipole( rrf, rt ) |
235 |
– |
end if |
236 |
– |
|
237 |
– |
if( FF_uses_RF )call initialize_rf( rrf, rt, dielect ) |
238 |
– |
|
239 |
– |
|
225 |
|
call check_initialization(localError) |
226 |
|
if ( localError .ne. 0 ) then |
227 |
|
error = -1 |
251 |
|
|
252 |
|
if (FF_RequiresPrepairCalc() .and. SimRequiresPrepairCalc()) then |
253 |
|
!! See if we need to update neighbor lists |
254 |
< |
call checkNeighborList(nlocal, q, rcut, rlist, update_nlist) |
254 |
> |
call checkNeighborList(nlocal, q, listSkin, update_nlist) |
255 |
|
!! if_mpi_gather_stuff_for_prepair |
256 |
|
!! do_prepair_loop_if_needed |
257 |
|
!! if_mpi_scatter_stuff_from_prepair |
258 |
|
!! if_mpi_gather_stuff_from_prepair_to_main_loop |
259 |
|
else |
260 |
|
!! See if we need to update neighbor lists |
261 |
< |
call checkNeighborList(nlocal, q, rcut, rlist, update_nlist) |
261 |
> |
call checkNeighborList(nlocal, q, listSkin, update_nlist) |
262 |
|
endif |
263 |
|
|
264 |
|
#ifdef IS_MPI |
281 |
|
|
282 |
|
call get_interatomic_vector(q_Row(:,i), q_Col(:,j), d, rijsq) |
283 |
|
|
284 |
< |
if (rijsq < rlistsq) then |
284 |
> |
if (rijsq < rlistsq) then |
285 |
|
|
286 |
|
nlist = nlist + 1 |
287 |
|
|
297 |
|
|
298 |
|
list(nlist) = j |
299 |
|
|
300 |
< |
if (rijsq < rcutsq) then |
301 |
< |
call do_pair(i, j, rijsq, d, do_pot, do_stress, & |
302 |
< |
u_l, A, f, t, pot_local) |
318 |
< |
endif |
300 |
> |
call do_pair(i, j, rijsq, d, do_pot, do_stress, & |
301 |
> |
u_l, A, f, t, pot_local) |
302 |
> |
|
303 |
|
endif |
304 |
|
enddo inner |
305 |
|
enddo |
349 |
|
call get_interatomic_vector(q(:,i), q(:,j), d, rijsq) |
350 |
|
|
351 |
|
|
352 |
< |
if (rijsq < rlistsq) then |
352 |
> |
if (rijsq < rlistsq) then |
353 |
|
|
354 |
|
nlist = nlist + 1 |
355 |
|
|
365 |
|
|
366 |
|
list(nlist) = j |
367 |
|
|
368 |
< |
if (rijsq < rcutsq) then |
385 |
< |
call do_pair(i, j, rijsq, d, do_pot, do_stress, & |
368 |
> |
call do_pair(i, j, rijsq, d, do_pot, do_stress, & |
369 |
|
u_l, A, f, t, pot) |
370 |
< |
endif |
370 |
> |
|
371 |
|
endif |
372 |
|
enddo inner |
373 |
|
enddo |