| 38 |
|
integer, intent(in) :: is_LJ |
| 39 |
|
integer :: me |
| 40 |
|
logical :: l_is_LJ, l_is_DP, l_is_Sticky, l_is_GB |
| 41 |
< |
|
| 41 |
> |
integer :: FFcheckStatus |
| 42 |
|
status = 0 |
| 43 |
|
|
| 44 |
|
if (.not. associated(atypes)) then |
| 45 |
|
!! There are 16 properties to worry about for now. |
| 46 |
|
!! Fix this if needed for more atomic properties |
| 47 |
– |
write(*,*) "Initializing atypes directly" |
| 47 |
|
atypes => initialize(16) |
| 48 |
|
if (.not.associated(atypes)) then |
| 49 |
|
status = -1 |
| 74 |
|
if (l_is_Sticky) then |
| 75 |
|
call setElementProperty(atypes, me, "sticky_w0", sticky_w0) |
| 76 |
|
call setElementProperty(atypes, me, "sticky_v0", sticky_v0) |
| 77 |
< |
call check_sticky_FF(status) |
| 78 |
< |
if (status .ne. 0) call set_sticky_params(sticky_w0, sticky_v0) |
| 77 |
> |
call check_sticky_FF(FFcheckStatus) |
| 78 |
> |
if (FFcheckStatus .ne. 0) call set_sticky_params(sticky_w0, sticky_v0) |
| 79 |
|
endif |
| 80 |
|
if (l_is_GB) then |
| 81 |
|
call setElementProperty(atypes, me, "GB_sigma", GB_sigma) |
| 84 |
|
call setElementProperty(atypes, me, "GB_eps_ratio", GB_eps_ratio) |
| 85 |
|
call setElementProperty(atypes, me, "GB_mu", GB_mu) |
| 86 |
|
call setElementProperty(atypes, me, "GB_nu", GB_nu) |
| 87 |
< |
call check_gb_pair_FF(status) |
| 88 |
< |
if (status .ne. 0) call set_gb_pair_params(GB_sigma, GB_l2b_ratio, & |
| 87 |
> |
call check_gb_pair_FF(FFcheckStatus) |
| 88 |
> |
if (FFcheckStatus .ne. 0) call set_gb_pair_params(GB_sigma, GB_l2b_ratio, & |
| 89 |
|
GB_eps, GB_eps_ratio, GB_mu, GB_nu) |
| 90 |
|
endif |
| 91 |
|
|
