| 45 |
|
|
| 46 |
|
!! @author Charles F. Vardeman II |
| 47 |
|
!! @author Matthew Meineke |
| 48 |
< |
!! @version $Id: doForces.F90,v 1.30 2005-08-17 15:26:37 gezelter Exp $, $Date: 2005-08-17 15:26:37 $, $Name: not supported by cvs2svn $, $Revision: 1.30 $ |
| 48 |
> |
!! @version $Id: doForces.F90,v 1.32 2005-08-26 21:30:30 chrisfen Exp $, $Date: 2005-08-26 21:30:30 $, $Name: not supported by cvs2svn $, $Revision: 1.32 $ |
| 49 |
|
|
| 50 |
|
|
| 51 |
|
module doForces |
| 104 |
|
public :: do_force_loop |
| 105 |
|
public :: createInteractionHash |
| 106 |
|
public :: createGtypeCutoffMap |
| 107 |
+ |
public :: getStickyCut |
| 108 |
+ |
public :: getStickyPowerCut |
| 109 |
+ |
public :: getGayBerneCut |
| 110 |
+ |
public :: getEAMCut |
| 111 |
+ |
public :: getShapeCut |
| 112 |
|
|
| 113 |
|
#ifdef PROFILE |
| 114 |
|
public :: getforcetime |
| 157 |
|
logical :: j_is_GB |
| 158 |
|
logical :: j_is_EAM |
| 159 |
|
logical :: j_is_Shape |
| 160 |
< |
|
| 160 |
> |
real(kind=dp) :: myRcut |
| 161 |
> |
|
| 162 |
|
status = 0 |
| 163 |
|
|
| 164 |
|
if (.not. associated(atypes)) then |
| 243 |
|
haveInteractionHash = .true. |
| 244 |
|
end subroutine createInteractionHash |
| 245 |
|
|
| 246 |
< |
subroutine createGtypeCutoffMap() |
| 246 |
> |
subroutine createGtypeCutoffMap(stat) |
| 247 |
|
|
| 248 |
+ |
integer, intent(out), optional :: stat |
| 249 |
|
logical :: i_is_LJ |
| 250 |
|
logical :: i_is_Elect |
| 251 |
|
logical :: i_is_Sticky |
| 254 |
|
logical :: i_is_EAM |
| 255 |
|
logical :: i_is_Shape |
| 256 |
|
|
| 257 |
< |
integer :: myStatus, nAtypes |
| 258 |
< |
real(kind=dp):: thisSigma, bigSigma |
| 257 |
> |
integer :: myStatus, nAtypes, i, j, istart, iend, jstart, jend |
| 258 |
> |
integer :: n_in_i |
| 259 |
> |
real(kind=dp):: thisSigma, bigSigma, thisRcut |
| 260 |
> |
real(kind=dp) :: biggestAtypeCutoff |
| 261 |
|
|
| 262 |
|
stat = 0 |
| 263 |
|
if (.not. haveInteractionHash) then |
| 293 |
|
thisRcut = getStickyCut(i) |
| 294 |
|
if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut |
| 295 |
|
endif |
| 296 |
< |
if (i_is_StickyPower) then |
| 296 |
> |
if (i_is_StickyP) then |
| 297 |
|
thisRcut = getStickyPowerCut(i) |
| 298 |
|
if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut |
| 299 |
|
endif |
| 300 |
< |
if (i_is_GayBerne) then |
| 300 |
> |
if (i_is_GB) then |
| 301 |
|
thisRcut = getGayBerneCut(i) |
| 302 |
|
if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut |
| 303 |
|
endif |
| 323 |
|
iend = nGroups |
| 324 |
|
#endif |
| 325 |
|
outer: do i = istart, iend |
| 326 |
< |
|
| 326 |
> |
|
| 327 |
|
n_in_i = groupStartRow(i+1) - groupStartRow(i) |
| 328 |
< |
|
| 328 |
> |
|
| 329 |
|
#ifdef IS_MPI |
| 330 |
< |
jstart = 1 |
| 331 |
< |
jend = nGroupsInCol |
| 330 |
> |
jstart = 1 |
| 331 |
> |
jend = nGroupsInCol |
| 332 |
|
#else |
| 333 |
< |
jstart = i+1 |
| 334 |
< |
jend = nGroups |
| 333 |
> |
jstart = i+1 |
| 334 |
> |
jend = nGroups |
| 335 |
|
#endif |
| 336 |
< |
|
| 337 |
< |
|
| 338 |
< |
|
| 339 |
< |
|
| 340 |
< |
|
| 341 |
< |
|
| 342 |
< |
|
| 336 |
> |
|
| 337 |
> |
|
| 338 |
> |
|
| 339 |
> |
|
| 340 |
> |
|
| 341 |
> |
|
| 342 |
> |
enddo outer |
| 343 |
> |
|
| 344 |
|
haveGtypeCutoffMap = .true. |
| 345 |
|
end subroutine createGtypeCutoffMap |
| 346 |
< |
|
| 346 |
> |
|
| 347 |
|
subroutine setDefaultCutoffs(defRcut, defRsw, defRlist, cutPolicy) |
| 348 |
|
real(kind=dp),intent(in) :: defRcut, defRsw, defRlist |
| 349 |
|
integer, intent(in) :: cutPolicy |
| 360 |
|
cutoffPolicy = cutPolicy |
| 361 |
|
call createGtypeCutoffMap() |
| 362 |
|
|
| 363 |
< |
end subroutine setDefaultCutoffs |
| 363 |
> |
end subroutine setCutoffPolicy |
| 364 |
|
|
| 365 |
|
|
| 366 |
|
subroutine setSimVariables() |
