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 |
|
|