| 51 |
|
implicit none |
| 52 |
|
|
| 53 |
|
PRIVATE |
| 54 |
+ |
#define __FORTRAN90 |
| 55 |
+ |
#include "UseTheForce/DarkSide/fInteractionMap.h" |
| 56 |
|
|
| 57 |
|
logical, save :: gb_pair_initialized = .false. |
| 58 |
|
real(kind=dp), save :: gb_sigma |
| 65 |
|
public :: check_gb_pair_FF |
| 66 |
|
public :: set_gb_pair_params |
| 67 |
|
public :: do_gb_pair |
| 68 |
+ |
public :: getGayBerneCut |
| 69 |
|
|
| 70 |
|
contains |
| 71 |
|
|
| 91 |
|
return |
| 92 |
|
end subroutine set_gb_pair_params |
| 93 |
|
|
| 94 |
+ |
!! gay berne cutoff should be a parameter in globals, this is a temporary |
| 95 |
+ |
!! work around - this should be fixed when gay berne is up and running |
| 96 |
+ |
function getGayBerneCut(atomID) result(cutValue) |
| 97 |
+ |
integer, intent(in) :: atomID !! nah... we don't need to use this... |
| 98 |
+ |
real(kind=dp) :: cutValue |
| 99 |
|
|
| 100 |
+ |
cutValue = gb_l2b_ratio*gb_sigma*2.5_dp |
| 101 |
+ |
end function getGayBerneCut |
| 102 |
+ |
|
| 103 |
|
subroutine do_gb_pair(atom1, atom2, d, r, r2, sw, vpair, fpair, & |
| 104 |
|
pot, A, f, t, do_pot) |
| 105 |
|
|
| 408 |
|
|
| 409 |
|
if (do_pot) then |
| 410 |
|
#ifdef IS_MPI |
| 411 |
< |
pot_row(atom1) = pot_row(atom1) + 2.0d0*eps*R126*sw |
| 412 |
< |
pot_col(atom2) = pot_col(atom2) + 2.0d0*eps*R126*sw |
| 411 |
> |
pot_row(GAYBERNE_POT,atom1) = pot_row(GAYBERNE_POT,atom1) + 2.0d0*eps*R126*sw |
| 412 |
> |
pot_col(GAYBERNE_POT,atom2) = pot_col(GAYBERNE_POT,atom2) + 2.0d0*eps*R126*sw |
| 413 |
|
#else |
| 414 |
|
pot = pot + 4.0*eps*R126*sw |
| 415 |
|
#endif |
