43 |
|
!! Calculates Long Range forces Lennard-Jones interactions. |
44 |
|
!! @author Charles F. Vardeman II |
45 |
|
!! @author Matthew Meineke |
46 |
< |
!! @version $Id: LJ.F90,v 1.8 2005-02-25 21:22:00 tim Exp $, $Date: 2005-02-25 21:22:00 $, $Name: not supported by cvs2svn $, $Revision: 1.8 $ |
46 |
> |
!! @version $Id: LJ.F90,v 1.9 2005-03-08 21:06:12 gezelter Exp $, $Date: 2005-03-08 21:06:12 $, $Name: not supported by cvs2svn $, $Revision: 1.9 $ |
47 |
|
|
48 |
|
|
49 |
|
module lj |
124 |
|
status = -1 |
125 |
|
return |
126 |
|
end if |
127 |
< |
|
127 |
> |
|
128 |
|
if (.not. allocated(ParameterMap)) then |
129 |
|
allocate(ParameterMap(nAtypes)) |
130 |
|
endif |
131 |
< |
|
131 |
> |
|
132 |
|
end if |
133 |
|
|
134 |
|
if (myATID .gt. size(ParameterMap)) then |
208 |
|
real ( kind = dp ) :: Sigma_i, Sigma_j |
209 |
|
real ( kind = dp ) :: Epsilon_i, Epsilon_j |
210 |
|
real ( kind = dp ) :: rcut6 |
211 |
+ |
logical :: i_is_LJ, j_is_LJ |
212 |
|
|
213 |
|
status = 0 |
214 |
+ |
|
215 |
+ |
if (.not. allocated(ParameterMap)) then |
216 |
+ |
call handleError("LJ", "no ParameterMap was present before call of createMixingMap!") |
217 |
+ |
status = -1 |
218 |
+ |
return |
219 |
+ |
endif |
220 |
|
|
221 |
|
nATIDs = size(ParameterMap) |
222 |
|
|
225 |
|
return |
226 |
|
end if |
227 |
|
|
228 |
+ |
if (.not. allocated(MixingMap)) then |
229 |
+ |
allocate(MixingMap(nATIDs, nATIDs)) |
230 |
+ |
endif |
231 |
+ |
|
232 |
|
if (.not.have_rcut) then |
233 |
|
status = -1 |
234 |
|
return |
235 |
|
endif |
236 |
< |
|
226 |
< |
if (.not. allocated(MixingMap)) then |
227 |
< |
allocate(MixingMap(nATIDs, nATIDs)) |
228 |
< |
endif |
229 |
< |
|
236 |
> |
|
237 |
|
rcut6 = LJ_rcut**6 |
238 |
|
|
239 |
|
! This loops through all atypes, even those that don't support LJ forces. |
240 |
|
do i = 1, nATIDs |
241 |
< |
|
242 |
< |
Epsilon_i = ParameterMap(i)%epsilon |
243 |
< |
Sigma_i = ParameterMap(i)%sigma |
244 |
< |
|
238 |
< |
! do self mixing rule |
239 |
< |
MixingMap(i,i)%sigma = Sigma_i |
240 |
< |
MixingMap(i,i)%sigma6 = Sigma_i ** 6 |
241 |
< |
MixingMap(i,i)%tp6 = (MixingMap(i,i)%sigma6)/rcut6 |
242 |
< |
MixingMap(i,i)%tp12 = (MixingMap(i,i)%tp6) ** 2 |
243 |
< |
MixingMap(i,i)%epsilon = Epsilon_i |
244 |
< |
MixingMap(i,i)%delta = -4.0_DP * MixingMap(i,i)%epsilon * & |
245 |
< |
(MixingMap(i,i)%tp12 - MixingMap(i,i)%tp6) |
246 |
< |
MixingMap(i,i)%soft_pot = ParameterMap(i)%soft_pot |
247 |
< |
|
248 |
< |
do j = i + 1, nATIDs |
241 |
> |
call getElementProperty(atypes, i, "is_LennardJones", i_is_LJ) |
242 |
> |
if (i_is_LJ) then |
243 |
> |
Epsilon_i = ParameterMap(i)%epsilon |
244 |
> |
Sigma_i = ParameterMap(i)%sigma |
245 |
|
|
246 |
< |
Epsilon_j = ParameterMap(j)%epsilon |
247 |
< |
Sigma_j = ParameterMap(j)%sigma |
246 |
> |
! do self mixing rule |
247 |
> |
MixingMap(i,i)%sigma = Sigma_i |
248 |
> |
MixingMap(i,i)%sigma6 = Sigma_i ** 6 |
249 |
> |
MixingMap(i,i)%tp6 = (MixingMap(i,i)%sigma6)/rcut6 |
250 |
> |
MixingMap(i,i)%tp12 = (MixingMap(i,i)%tp6) ** 2 |
251 |
> |
MixingMap(i,i)%epsilon = Epsilon_i |
252 |
> |
MixingMap(i,i)%delta = -4.0_DP * MixingMap(i,i)%epsilon * & |
253 |
> |
(MixingMap(i,i)%tp12 - MixingMap(i,i)%tp6) |
254 |
> |
MixingMap(i,i)%soft_pot = ParameterMap(i)%soft_pot |
255 |
|
|
256 |
< |
! only the distance parameter uses different mixing policies |
257 |
< |
if (useGeometricDistanceMixing) then |
255 |
< |
! only for OPLS as far as we can tell |
256 |
< |
MixingMap(i,j)%sigma = dsqrt(Sigma_i * Sigma_j) |
257 |
< |
else |
258 |
< |
! everyone else |
259 |
< |
MixingMap(i,j)%sigma = 0.5_dp * (Sigma_i + Sigma_j) |
260 |
< |
endif |
256 |
> |
do j = i + 1, nATIDs |
257 |
> |
call getElementProperty(atypes, j, "is_LennardJones", j_is_LJ) |
258 |
|
|
259 |
< |
! energy parameter is always geometric mean: |
260 |
< |
MixingMap(i,j)%epsilon = dsqrt(Epsilon_i * Epsilon_j) |
261 |
< |
|
262 |
< |
MixingMap(i,j)%sigma6 = (MixingMap(i,j)%sigma)**6 |
263 |
< |
MixingMap(i,j)%tp6 = MixingMap(i,j)%sigma6/rcut6 |
264 |
< |
MixingMap(i,j)%tp12 = (MixingMap(i,j)%tp6) ** 2 |
265 |
< |
|
266 |
< |
MixingMap(i,j)%delta = -4.0_DP * MixingMap(i,j)%epsilon * & |
267 |
< |
(MixingMap(i,j)%tp12 - MixingMap(i,j)%tp6) |
268 |
< |
|
269 |
< |
MixingMap(i,j)%soft_pot = ParameterMap(i)%soft_pot .or. ParameterMap(j)%soft_pot |
270 |
< |
|
271 |
< |
|
272 |
< |
MixingMap(j,i)%sigma = MixingMap(i,j)%sigma |
273 |
< |
MixingMap(j,i)%sigma6 = MixingMap(i,j)%sigma6 |
274 |
< |
MixingMap(j,i)%tp6 = MixingMap(i,j)%tp6 |
275 |
< |
MixingMap(j,i)%tp12 = MixingMap(i,j)%tp12 |
276 |
< |
MixingMap(j,i)%epsilon = MixingMap(i,j)%epsilon |
277 |
< |
MixingMap(j,i)%delta = MixingMap(i,j)%delta |
278 |
< |
MixingMap(j,i)%soft_pot = MixingMap(i,j)%soft_pot |
279 |
< |
|
280 |
< |
end do |
259 |
> |
if (j_is_LJ) then |
260 |
> |
Epsilon_j = ParameterMap(j)%epsilon |
261 |
> |
Sigma_j = ParameterMap(j)%sigma |
262 |
> |
|
263 |
> |
! only the distance parameter uses different mixing policies |
264 |
> |
if (useGeometricDistanceMixing) then |
265 |
> |
! only for OPLS as far as we can tell |
266 |
> |
MixingMap(i,j)%sigma = dsqrt(Sigma_i * Sigma_j) |
267 |
> |
else |
268 |
> |
! everyone else |
269 |
> |
MixingMap(i,j)%sigma = 0.5_dp * (Sigma_i + Sigma_j) |
270 |
> |
endif |
271 |
> |
|
272 |
> |
! energy parameter is always geometric mean: |
273 |
> |
MixingMap(i,j)%epsilon = dsqrt(Epsilon_i * Epsilon_j) |
274 |
> |
|
275 |
> |
MixingMap(i,j)%sigma6 = (MixingMap(i,j)%sigma)**6 |
276 |
> |
MixingMap(i,j)%tp6 = MixingMap(i,j)%sigma6/rcut6 |
277 |
> |
MixingMap(i,j)%tp12 = (MixingMap(i,j)%tp6) ** 2 |
278 |
> |
|
279 |
> |
MixingMap(i,j)%delta = -4.0_DP * MixingMap(i,j)%epsilon * & |
280 |
> |
(MixingMap(i,j)%tp12 - MixingMap(i,j)%tp6) |
281 |
> |
|
282 |
> |
MixingMap(i,j)%soft_pot = ParameterMap(i)%soft_pot .or. ParameterMap(j)%soft_pot |
283 |
> |
|
284 |
> |
|
285 |
> |
MixingMap(j,i)%sigma = MixingMap(i,j)%sigma |
286 |
> |
MixingMap(j,i)%sigma6 = MixingMap(i,j)%sigma6 |
287 |
> |
MixingMap(j,i)%tp6 = MixingMap(i,j)%tp6 |
288 |
> |
MixingMap(j,i)%tp12 = MixingMap(i,j)%tp12 |
289 |
> |
MixingMap(j,i)%epsilon = MixingMap(i,j)%epsilon |
290 |
> |
MixingMap(j,i)%delta = MixingMap(i,j)%delta |
291 |
> |
MixingMap(j,i)%soft_pot = MixingMap(i,j)%soft_pot |
292 |
> |
endif |
293 |
> |
end do |
294 |
> |
endif |
295 |
|
end do |
296 |
|
|
297 |
|
haveMixingMap = .true. |