4 |
|
#ifdef MPI |
5 |
|
use mpiSimulation |
6 |
|
#endif |
7 |
+ |
PRIVATE |
8 |
|
|
9 |
|
|
10 |
+ |
logical, save :: EAM_FF_initialized = .false. |
11 |
+ |
integer, save :: EAM_Mixing_Policy |
12 |
+ |
integer, save :: EAM_rcut |
13 |
|
|
14 |
|
|
15 |
+ |
|
16 |
+ |
|
17 |
|
!! standard eam stuff |
18 |
|
integer :: n_eam_atypes |
19 |
|
integer, allocatable, dimension(:) :: eam_atype |
36 |
|
real( kind = DP ), allocatable, dimension(:,:) :: eam_phi_r_pp |
37 |
|
|
38 |
|
|
39 |
< |
real( kind = DP ), private :: time0,time1,time2,time3 |
40 |
< |
|
41 |
< |
integer, private :: eam_err |
39 |
> |
public :: init_EAM_FF |
40 |
> |
public :: EAM_new_rcut |
41 |
> |
public :: do_EAM_pair |
42 |
|
|
37 |
– |
private :: mass_weight |
38 |
– |
private :: allocate_eam_atype,allocate_eam_module,deallocate_eam_module |
39 |
– |
private :: read_eam_pot, get_eam_sizes |
43 |
|
|
44 |
|
|
45 |
|
contains |
46 |
< |
subroutine initialize_eam() |
46 |
> |
subroutine init_EAM_FF() |
47 |
|
|
48 |
|
|
49 |
|
|