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 |