| 4 |
|
use definitions, only: dp |
| 5 |
|
implicit none |
| 6 |
|
|
| 7 |
+ |
integer, save :: atype_count = 0 |
| 8 |
|
|
| 8 |
– |
!! Atype for lennard-jones module |
| 9 |
– |
type :: lj_atype |
| 10 |
– |
|
| 11 |
– |
!! Unique number for place in linked list |
| 12 |
– |
integer :: atype_number = 0 |
| 13 |
– |
!! Unique indentifier number (ie atomic no, etc) |
| 14 |
– |
integer :: atype_ident = 0 |
| 15 |
– |
!! Mass of Particle |
| 16 |
– |
real ( kind = dp ) :: mass = 0.0_dp |
| 17 |
– |
!! Lennard-Jones epslon |
| 18 |
– |
real ( kind = dp ) :: epsilon = 0.0_dp |
| 19 |
– |
!! Lennard-Jones Sigma |
| 20 |
– |
real ( kind = dp ) :: sigma = 0.0_dp |
| 21 |
– |
!! Lennard-Jones Sigma Squared |
| 22 |
– |
real ( kind = dp ) :: sigma2 = 0.0_dp |
| 23 |
– |
!! Lennard-Jones Sigma to sixth |
| 24 |
– |
real ( kind = dp ) :: sigma6 = 0.0_dp |
| 25 |
– |
!! Pointer for linked list creation |
| 26 |
– |
type (lj_atype), pointer :: next => null() |
| 27 |
– |
type (lj_atype), pointer :: prev => null() |
| 28 |
– |
end type lj_atype |
| 29 |
– |
!! Pointer list for ljAtype |
| 30 |
– |
type :: lj_identPtrList |
| 31 |
– |
type(lj_atype), pointer :: this => null() |
| 32 |
– |
end type lj_identPtrList |
| 33 |
– |
|
| 34 |
– |
!! Atype for soft sticky dipole water module |
| 35 |
– |
type :: ssd_atype |
| 36 |
– |
|
| 37 |
– |
integer :: atype_ident |
| 38 |
– |
|
| 39 |
– |
!! Lennard-Jones portion of SSD model |
| 40 |
– |
type (lj_atype) :: lj_params |
| 41 |
– |
|
| 42 |
– |
logical :: hasDipole |
| 43 |
– |
real ( kind = dp ) :: dipoleMoment = 0.0_dp |
| 44 |
– |
real ( kind = dp ) :: w0 |
| 45 |
– |
real ( kind = dp ) :: v0 |
| 46 |
– |
!! Pointer for linked list creation |
| 47 |
– |
type (ssd_atype), pointer :: next => null() |
| 48 |
– |
type (ssd_atype), pointer :: prev => null() |
| 49 |
– |
|
| 50 |
– |
end type ssd_atype |
| 51 |
– |
!! Pointer list for ljAtype |
| 52 |
– |
type :: ssd_identPtrList |
| 53 |
– |
type(ssd_atype), pointer :: this => null() |
| 54 |
– |
end type ssd_identPtrList |
| 55 |
– |
|
| 56 |
– |
|
| 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. |
| 16 |
|
logical :: is_Sticky = .false. |
| 17 |
|
logical :: is_GB = .false. |
| 18 |
+ |
logical :: is_eam = .false. |
| 19 |
|
|
| 67 |
– |
!! Mass of Particle |
| 68 |
– |
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 |
| 73 |
< |
!! Lennard-Jones Sigma Squared |
| 74 |
< |
real ( kind = dp ) :: sigma2 = 0.0_dp |
| 75 |
< |
!! Lennard-Jones Sigma to sixth |
| 76 |
< |
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 (lj_atype), pointer :: next => null() |
| 42 |
< |
type (lj_atype), pointer :: prev => null() |
| 86 |
< |
|
| 41 |
> |
type (atype), pointer :: next => null() |
| 42 |
> |
type (atype), pointer :: prev => null() |
| 43 |
|
end type atype |
| 44 |
|
|
| 45 |
|
type :: identPtrList |
| 47 |
|
end type identPtrList |
| 48 |
|
|
| 49 |
|
|
| 94 |
– |
|
| 50 |
|
end module atype_typedefs |
