15 |
|
logical :: is_GB = .false. |
16 |
|
logical :: is_eam = .false. |
17 |
|
|
18 |
– |
!! Mass of Particle |
19 |
– |
real ( kind = dp ) :: mass = 0.0_dp |
18 |
|
!! Lennard-Jones epslon |
19 |
< |
real ( kind = dp ) :: epsilon = 0.0_dp |
19 |
> |
real ( kind = dp ) :: lj_epsilon = 0.0_dp |
20 |
|
!! Lennard-Jones Sigma |
21 |
< |
real ( kind = dp ) :: sigma = 0.0_dp |
24 |
< |
!! Lennard-Jones Sigma Squared |
25 |
< |
real ( kind = dp ) :: sigma2 = 0.0_dp |
26 |
< |
!! Lennard-Jones Sigma to sixth |
27 |
< |
real ( kind = dp ) :: sigma6 = 0.0_dp |
21 |
> |
real ( kind = dp ) :: lj_sigma = 0.0_dp |
22 |
|
|
23 |
< |
real ( kind = dp ) :: dipoleMoment = 0.0_dp |
24 |
< |
real ( kind = dp ) :: w0 = 0.0_dp |
25 |
< |
real ( kind = dp ) :: v0 = 0.0_dp |
23 |
> |
!! Dipole |
24 |
> |
real ( kind = dp ) :: dipoleMoment = 0.0_dp |
25 |
> |
!! Sticky Potenial |
26 |
> |
real ( kind = dp ) :: sticky_w0 = 0.0_dp |
27 |
> |
real ( kind = dp ) :: sticky_v0 = 0.0_dp |
28 |
> |
!! Gay-Berne |
29 |
> |
real ( kind = dp) :: gb_sigma = 0.0_dp |
30 |
> |
real ( kind = dp) :: gb_l2b_ratio = 0.0_dp |
31 |
> |
real ( kind = dp) :: gb_eps = 0.0_dp |
32 |
> |
real ( kind = dp) :: gb_eps_ratio = 0.0_dp |
33 |
> |
real ( kind = dp) :: gb_mu = 0.0_dp |
34 |
> |
real ( kind = dp) :: gb_nu = 0.0_dp |
35 |
> |
|
36 |
|
! |
37 |
|
|
38 |
|
!! Pointer for linked list creation |
39 |
|
type (atype), pointer :: next => null() |
40 |
|
type (atype), pointer :: prev => null() |
37 |
– |
|
41 |
|
end type atype |
42 |
|
|
43 |
|
type :: identPtrList |