| 4 |
|
use definitions, only: dp |
| 5 |
|
implicit none |
| 6 |
|
|
| 7 |
+ |
integer, save :: atype_count = 0 |
| 8 |
+ |
|
| 9 |
|
type :: atype |
| 10 |
|
|
| 11 |
|
integer :: atype_ident |
| 12 |
< |
integer :: atom_number |
| 12 |
> |
integer :: atype_fortran_index |
| 13 |
|
|
| 14 |
|
logical :: is_LJ = .false. |
| 15 |
|
logical :: is_DP = .false. |
| 17 |
|
logical :: is_GB = .false. |
| 18 |
|
logical :: is_eam = .false. |
| 19 |
|
|
| 18 |
– |
!! Mass of Particle |
| 19 |
– |
real ( kind = dp ) :: mass = 0.0_dp |
| 20 |
|
!! Lennard-Jones epslon |
| 21 |
< |
real ( kind = dp ) :: epsilon = 0.0_dp |
| 21 |
> |
real ( kind = dp ) :: lj_epsilon = 0.0_dp |
| 22 |
|
!! Lennard-Jones Sigma |
| 23 |
< |
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 |
| 23 |
> |
real ( kind = dp ) :: lj_sigma = 0.0_dp |
| 24 |
|
|
| 25 |
< |
real ( kind = dp ) :: dipoleMoment = 0.0_dp |
| 26 |
< |
real ( kind = dp ) :: w0 = 0.0_dp |
| 27 |
< |
real ( kind = dp ) :: v0 = 0.0_dp |
| 25 |
> |
!! Dipole |
| 26 |
> |
real ( kind = dp ) :: dipole_moment = 0.0_dp |
| 27 |
> |
!! Sticky Potenial |
| 28 |
> |
real ( kind = dp ) :: sticky_w0 = 0.0_dp |
| 29 |
> |
real ( kind = dp ) :: sticky_v0 = 0.0_dp |
| 30 |
> |
!! Gay-Berne |
| 31 |
> |
real ( kind = dp) :: gb_sigma = 0.0_dp |
| 32 |
> |
real ( kind = dp) :: gb_l2b_ratio = 0.0_dp |
| 33 |
> |
real ( kind = dp) :: gb_eps = 0.0_dp |
| 34 |
> |
real ( kind = dp) :: gb_eps_ratio = 0.0_dp |
| 35 |
> |
real ( kind = dp) :: gb_mu = 0.0_dp |
| 36 |
> |
real ( kind = dp) :: gb_nu = 0.0_dp |
| 37 |
> |
|
| 38 |
|
! |
| 39 |
|
|
| 40 |
|
!! Pointer for linked list creation |
| 41 |
|
type (atype), pointer :: next => null() |
| 42 |
|
type (atype), pointer :: prev => null() |
| 37 |
– |
|
| 43 |
|
end type atype |
| 44 |
|
|
| 45 |
|
type :: identPtrList |
