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module atype_typedefs |
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use definitions, only: dp |
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+ |
use vector_class |
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implicit none |
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|
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– |
!! Atype for lennard-jones module |
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– |
type :: lj_atype |
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– |
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!! Unique number for place in linked list |
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– |
integer :: atype_number = 0 |
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– |
!! Unique indentifier number (ie atomic no, etc) |
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integer :: atype_ident = 0 |
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!! Mass of Particle |
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– |
real ( kind = dp ) :: mass = 0.0_dp |
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– |
!! Lennard-Jones epslon |
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real ( kind = dp ) :: epsilon = 0.0_dp |
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!! Lennard-Jones Sigma |
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– |
real ( kind = dp ) :: sigma = 0.0_dp |
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– |
!! Lennard-Jones Sigma Squared |
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real ( kind = dp ) :: sigma2 = 0.0_dp |
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!! Lennard-Jones Sigma to sixth |
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real ( kind = dp ) :: sigma6 = 0.0_dp |
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!! Pointer for linked list creation |
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type (lj_atype), pointer :: next => null() |
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type (lj_atype), pointer :: prev => null() |
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end type lj_atype |
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!! Pointer list for ljAtype |
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type :: lj_identPtrList |
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type(lj_atype), pointer :: this => null() |
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end type lj_identPtrList |
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|
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< |
!! Atype for soft sticky dipole water module |
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< |
type :: ssd_atype |
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> |
type (vector), pointer :: atype => null() |
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|
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– |
integer :: atype_ident |
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– |
|
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!! Lennard-Jones portion of SSD model |
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type (lj_atype) :: lj_params |
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– |
|
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logical :: hasDipole |
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real ( kind = dp ) :: dipoleMoment = 0.0_dp |
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– |
real ( kind = dp ) :: w0 |
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– |
real ( kind = dp ) :: v0 |
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!! Pointer for linked list creation |
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– |
type (ssd_atype), pointer :: next => null() |
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type (ssd_atype), pointer :: prev => null() |
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|
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end type ssd_atype |
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!! Pointer list for ljAtype |
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type :: ssd_identPtrList |
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type(ssd_atype), pointer :: this => null() |
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end type ssd_identPtrList |
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– |
|
| 56 |
– |
|
| 57 |
– |
type :: atype |
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– |
|
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– |
integer :: atype_ident |
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– |
integer :: atom_number |
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– |
|
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logical :: is_LJ = .false. |
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logical :: is_DP = .false. |
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– |
logical :: is_Sticky = .false. |
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logical :: is_GB = .false. |
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– |
logical :: is_eam = .false. |
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– |
|
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– |
!! Mass of Particle |
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– |
real ( kind = dp ) :: mass = 0.0_dp |
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– |
!! Lennard-Jones epslon |
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– |
real ( kind = dp ) :: epsilon = 0.0_dp |
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– |
!! Lennard-Jones Sigma |
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– |
real ( kind = dp ) :: sigma = 0.0_dp |
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– |
!! Lennard-Jones Sigma Squared |
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– |
real ( kind = dp ) :: sigma2 = 0.0_dp |
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!! Lennard-Jones Sigma to sixth |
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– |
real ( kind = dp ) :: sigma6 = 0.0_dp |
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– |
|
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real ( kind = dp ) :: dipoleMoment = 0.0_dp |
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– |
real ( kind = dp ) :: w0 = 0.0_dp |
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– |
real ( kind = dp ) :: v0 = 0.0_dp |
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– |
! |
| 83 |
– |
|
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!! Pointer for linked list creation |
| 85 |
– |
type (lj_atype), pointer :: next => null() |
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– |
type (lj_atype), pointer :: prev => null() |
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– |
|
| 88 |
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end type atype |
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– |
|
| 90 |
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type :: identPtrList |
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type(atype), pointer :: this => null() |
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end type identPtrList |
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| 95 |
– |
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end module atype_typedefs |
