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. |
17 |
|
logical :: is_GB = .false. |
18 |
|
logical :: is_eam = .false. |
19 |
|
|
68 |
– |
!! Mass of Particle |
69 |
– |
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 |
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 |
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() |
87 |
< |
|
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 |
|
|
95 |
– |
|
50 |
|
end module atype_typedefs |