| 1 |
mmeineke |
270 |
!! module defines atypes available to simulation |
| 2 |
|
|
|
| 3 |
|
|
module atype_typedefs |
| 4 |
|
|
use definitions, only: dp |
| 5 |
|
|
implicit none |
| 6 |
|
|
|
| 7 |
|
|
|
| 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 |
mmeineke |
275 |
integer :: atype_ident |
| 38 |
|
|
|
| 39 |
mmeineke |
270 |
!! 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 |
mmeineke |
275 |
|
| 50 |
mmeineke |
270 |
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 |
|
|
|
| 57 |
chuckv |
292 |
type :: atype |
| 58 |
mmeineke |
270 |
|
| 59 |
chuckv |
292 |
integer :: atype_ident |
| 60 |
|
|
integer :: atom_number |
| 61 |
mmeineke |
270 |
|
| 62 |
chuckv |
292 |
logical :: is_LJ = .false. |
| 63 |
|
|
logical :: is_DP = .false. |
| 64 |
|
|
logical :: is_Sticky = .false. |
| 65 |
|
|
logical :: is_GB = .false. |
| 66 |
chuckv |
295 |
logical :: is_eam = .false. |
| 67 |
chuckv |
292 |
|
| 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 |
mmeineke |
270 |
end module atype_typedefs |
