| 2 |
|
!! Corresponds to the force field defined in lj_FF.cpp |
| 3 |
|
!! @author Charles F. Vardeman II |
| 4 |
|
!! @author Matthew Meineke |
| 5 |
< |
!! @version $Id: calc_LJ_FF.F90,v 1.17 2004-02-09 14:48:57 chrisfen Exp $, $Date: 2004-02-09 14:48:57 $, $Name: not supported by cvs2svn $, $Revision: 1.17 $ |
| 5 |
> |
!! @version $Id: calc_LJ_FF.F90,v 1.18 2004-05-07 21:35:04 gezelter Exp $, $Date: 2004-05-07 21:35:04 $, $Name: not supported by cvs2svn $, $Revision: 1.18 $ |
| 6 |
|
|
| 7 |
|
module lj |
| 8 |
|
use definitions |
| 9 |
|
use atype_module |
| 10 |
+ |
use switcheroo |
| 11 |
|
use vector_class |
| 12 |
|
use simulation |
| 13 |
|
#ifdef IS_MPI |
| 90 |
|
subroutine setCutoffLJ(rcut, status) |
| 91 |
|
integer :: status, myStatus |
| 92 |
|
real(kind=dp) :: rcut |
| 93 |
< |
|
| 93 |
> |
|
| 94 |
> |
#define __FORTRAN90 |
| 95 |
> |
#include "fSwitchingFunction.h" |
| 96 |
> |
|
| 97 |
|
status = 0 |
| 98 |
|
|
| 99 |
|
LJ_rcut = rcut |
| 100 |
+ |
call set_switch(LJ_SWITCH, rcut, rcut) |
| 101 |
+ |
|
| 102 |
|
!!$ ! ATTENTION! This is a hardwiring of rcut! |
| 103 |
|
!!$ LJ_rcut = 9.0d0 |
| 104 |
|
haveCut = .true. |
| 196 |
|
|
| 197 |
|
end subroutine createMixingList |
| 198 |
|
|
| 199 |
< |
subroutine do_lj_pair(atom1, atom2, d, rij, r2, pot, f, do_pot, do_stress) |
| 199 |
> |
subroutine do_lj_pair(atom1, atom2, d, rij, r2, sw, vpair, pot, f, & |
| 200 |
> |
do_pot, do_stress) |
| 201 |
|
|
| 202 |
|
integer, intent(in) :: atom1, atom2 |
| 203 |
|
real( kind = dp ), intent(in) :: rij, r2 |
| 204 |
< |
real( kind = dp ) :: pot |
| 204 |
> |
real( kind = dp ) :: pot, sw, vpair |
| 205 |
|
real( kind = dp ), dimension(3,nLocal) :: f |
| 206 |
|
real( kind = dp ), intent(in), dimension(3) :: d |
| 207 |
|
logical, intent(in) :: do_pot, do_stress |
| 224 |
|
#ifdef IS_MPI |
| 225 |
|
sigma6 = ljMixed(atid_Row(atom1),atid_Col(atom2))%sigma6 |
| 226 |
|
epsilon = ljMixed(atid_Row(atom1),atid_Col(atom2))%epsilon |
| 227 |
< |
delta = ljMixed(atid_Row(atom1),atid_Col(atom2))%delta |
| 227 |
> |
!delta = ljMixed(atid_Row(atom1),atid_Col(atom2))%delta |
| 228 |
|
#else |
| 229 |
|
sigma6 = ljMixed(atid(atom1),atid(atom2))%sigma6 |
| 230 |
|
epsilon = ljMixed(atid(atom1),atid(atom2))%epsilon |
| 231 |
< |
delta = ljMixed(atid(atom1),atid(atom2))%delta |
| 231 |
> |
!delta = ljMixed(atid(atom1),atid(atom2))%delta |
| 232 |
|
#endif |
| 233 |
|
|
| 234 |
|
r6 = r2 * r2 * r2 |
| 236 |
|
t6 = sigma6/ r6 |
| 237 |
|
t12 = t6 * t6 |
| 238 |
|
|
| 239 |
< |
pot_temp = 4.0E0_DP * epsilon * (t12 - t6) + delta |
| 239 |
> |
!pot_temp = 4.0E0_DP * epsilon * (t12 - t6) + delta |
| 240 |
> |
pot_temp = 4.0E0_DP * epsilon * (t12 - t6) * sw |
| 241 |
> |
vpair = vpair + pot_temp |
| 242 |
|
|
| 243 |
< |
dudr = 24.0E0_DP * epsilon * (t6 - 2.0E0_DP*t12) / rij |
| 243 |
> |
dudr = sw * 24.0E0_DP * epsilon * (t6 - 2.0E0_DP*t12) / rij |
| 244 |
|
|
| 245 |
|
drdx = d(1) / rij |
| 246 |
|
drdy = d(2) / rij |
| 250 |
|
fy = dudr * drdy |
| 251 |
|
fz = dudr * drdz |
| 252 |
|
|
| 253 |
+ |
|
| 254 |
|
#ifdef IS_MPI |
| 255 |
|
if (do_pot) then |
| 256 |
|
pot_Row(atom1) = pot_Row(atom1) + pot_temp*0.5 |
