| 1 |
mmeineke |
270 |
!! module defines atypes available to simulation |
| 2 |
|
|
|
| 3 |
|
|
module atype_typedefs |
| 4 |
|
|
use definitions, only: dp |
| 5 |
|
|
implicit none |
| 6 |
|
|
|
| 7 |
chuckv |
292 |
type :: atype |
| 8 |
mmeineke |
270 |
|
| 9 |
chuckv |
292 |
integer :: atype_ident |
| 10 |
|
|
integer :: atom_number |
| 11 |
mmeineke |
270 |
|
| 12 |
chuckv |
292 |
logical :: is_LJ = .false. |
| 13 |
|
|
logical :: is_DP = .false. |
| 14 |
|
|
logical :: is_Sticky = .false. |
| 15 |
|
|
logical :: is_GB = .false. |
| 16 |
chuckv |
295 |
logical :: is_eam = .false. |
| 17 |
chuckv |
292 |
|
| 18 |
|
|
!! Mass of Particle |
| 19 |
|
|
real ( kind = dp ) :: mass = 0.0_dp |
| 20 |
|
|
!! Lennard-Jones epslon |
| 21 |
|
|
real ( kind = dp ) :: 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 |
| 28 |
|
|
|
| 29 |
|
|
real ( kind = dp ) :: dipoleMoment = 0.0_dp |
| 30 |
|
|
real ( kind = dp ) :: w0 = 0.0_dp |
| 31 |
|
|
real ( kind = dp ) :: v0 = 0.0_dp |
| 32 |
|
|
! |
| 33 |
|
|
|
| 34 |
|
|
!! Pointer for linked list creation |
| 35 |
chuckv |
298 |
type (atype), pointer :: next => null() |
| 36 |
|
|
type (atype), pointer :: prev => null() |
| 37 |
chuckv |
292 |
|
| 38 |
|
|
end type atype |
| 39 |
|
|
|
| 40 |
|
|
type :: identPtrList |
| 41 |
|
|
type(atype), pointer :: this => null() |
| 42 |
|
|
end type identPtrList |
| 43 |
|
|
|
| 44 |
|
|
|
| 45 |
mmeineke |
270 |
end module atype_typedefs |
