| 63 |
|
public :: check_gb_pair_FF |
| 64 |
|
public :: set_gb_pair_params |
| 65 |
|
public :: do_gb_pair |
| 66 |
+ |
public :: getGayBerneCut |
| 67 |
|
|
| 68 |
|
contains |
| 69 |
|
|
| 89 |
|
return |
| 90 |
|
end subroutine set_gb_pair_params |
| 91 |
|
|
| 92 |
+ |
function getGayBerneCut(atomID) result(cutValue) |
| 93 |
+ |
integer, intent(in) :: atomID !! nah... we don't need to use this... |
| 94 |
+ |
real(kind=dp) :: cutValue |
| 95 |
|
|
| 96 |
+ |
cutValue = gb_sigma*2.5_dp |
| 97 |
+ |
end function getGayBerneCut |
| 98 |
+ |
|
| 99 |
|
subroutine do_gb_pair(atom1, atom2, d, r, r2, sw, vpair, fpair, & |
| 100 |
|
pot, A, f, t, do_pot) |
| 101 |
|
|
