| 50 |
|
end type ssd_atype |
| 51 |
|
!! Pointer list for ljAtype |
| 52 |
|
type :: ssd_identPtrList |
| 53 |
– |
logical :: exclude = .false. |
| 53 |
|
type(ssd_atype), pointer :: this => null() |
| 54 |
|
end type ssd_identPtrList |
| 55 |
|
|
| 56 |
|
|
| 57 |
+ |
type :: atype |
| 58 |
|
|
| 59 |
+ |
integer :: atype_ident |
| 60 |
+ |
integer :: atom_number |
| 61 |
|
|
| 62 |
+ |
logical :: is_LJ = .false. |
| 63 |
+ |
logical :: is_DP = .false. |
| 64 |
+ |
logical :: is_Sticky = .false. |
| 65 |
+ |
logical :: is_GB = .false. |
| 66 |
+ |
logical :: is_eam = .false. |
| 67 |
+ |
|
| 68 |
+ |
!! Mass of Particle |
| 69 |
+ |
real ( kind = dp ) :: mass = 0.0_dp |
| 70 |
+ |
!! Lennard-Jones epslon |
| 71 |
+ |
real ( kind = dp ) :: epsilon = 0.0_dp |
| 72 |
+ |
!! Lennard-Jones Sigma |
| 73 |
+ |
real ( kind = dp ) :: sigma = 0.0_dp |
| 74 |
+ |
!! Lennard-Jones Sigma Squared |
| 75 |
+ |
real ( kind = dp ) :: sigma2 = 0.0_dp |
| 76 |
+ |
!! Lennard-Jones Sigma to sixth |
| 77 |
+ |
real ( kind = dp ) :: sigma6 = 0.0_dp |
| 78 |
+ |
|
| 79 |
+ |
real ( kind = dp ) :: dipoleMoment = 0.0_dp |
| 80 |
+ |
real ( kind = dp ) :: w0 = 0.0_dp |
| 81 |
+ |
real ( kind = dp ) :: v0 = 0.0_dp |
| 82 |
+ |
! |
| 83 |
+ |
|
| 84 |
+ |
!! Pointer for linked list creation |
| 85 |
+ |
type (lj_atype), pointer :: next => null() |
| 86 |
+ |
type (lj_atype), pointer :: prev => null() |
| 87 |
+ |
|
| 88 |
+ |
end type atype |
| 89 |
+ |
|
| 90 |
+ |
type :: identPtrList |
| 91 |
+ |
type(atype), pointer :: this => null() |
| 92 |
+ |
end type identPtrList |
| 93 |
+ |
|
| 94 |
+ |
|
| 95 |
+ |
|
| 96 |
|
end module atype_typedefs |
