| 13 |
|
|
| 14 |
|
contains |
| 15 |
|
|
| 16 |
< |
subroutine new_atype(c_ident, is_LJ, is_Sticky, is_DP, is_GB, & |
| 16 |
> |
subroutine new_atype(c_ident, is_LJ, is_Sticky, is_DP, is_GB, is_EAM,& |
| 17 |
|
lj_epsilon, lj_sigma, dipole_moment, status) |
| 18 |
|
|
| 19 |
|
real( kind = dp ), intent(in) :: lj_epsilon |
| 25 |
|
integer, intent(in) :: is_Sticky |
| 26 |
|
integer, intent(in) :: is_DP |
| 27 |
|
integer, intent(in) :: is_GB |
| 28 |
+ |
integer, intent(in) :: is_EAM |
| 29 |
|
integer, intent(in) :: is_LJ |
| 30 |
|
integer :: me |
| 31 |
|
logical :: l_is_LJ, l_is_DP, l_is_Sticky, l_is_GB |
| 32 |
+ |
logical :: l_is_EAM |
| 33 |
|
integer :: FFcheckStatus |
| 34 |
|
status = 0 |
| 35 |
|
|
| 50 |
|
l_is_DP = (is_DP .ne. 0) |
| 51 |
|
l_is_Sticky = (is_Sticky .ne. 0) |
| 52 |
|
l_is_GB = (is_GB .ne. 0) |
| 53 |
+ |
l_is_EAM = (is_EAM .ne. 0) |
| 54 |
|
|
| 55 |
|
call setElementProperty(atypes, me, "is_LJ", l_is_LJ) |
| 56 |
|
call setElementProperty(atypes, me, "is_DP", l_is_DP) |
| 57 |
|
call setElementProperty(atypes, me, "is_Sticky", l_is_Sticky) |
| 58 |
|
call setElementProperty(atypes, me, "is_GB", l_is_GB) |
| 59 |
+ |
call setElementPorperty(atypes, me, "is_EAM", l_is_EAM) |
| 60 |
|
|
| 61 |
|
if (l_is_LJ) then |
| 62 |
|
call setElementProperty(atypes, me, "lj_sigma", lj_sigma) |
