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| 3 |
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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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|
| 8 |
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|
| 8 |
– |
!! Atype for lennard-jones module |
| 9 |
– |
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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|
| 37 |
– |
integer :: atype_ident |
| 38 |
– |
|
| 39 |
– |
!! Lennard-Jones portion of SSD model |
| 40 |
– |
type (lj_atype) :: lj_params |
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– |
|
| 42 |
– |
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 |
| 47 |
– |
type (ssd_atype), pointer :: next => null() |
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– |
type (ssd_atype), pointer :: prev => null() |
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– |
|
| 50 |
– |
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 |
| 55 |
– |
|
| 56 |
– |
|
| 57 |
– |
type :: atype |
| 58 |
– |
|
| 59 |
– |
integer :: atype_ident |
| 60 |
– |
integer :: atom_number |
| 61 |
– |
|
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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. |
| 66 |
– |
|
| 67 |
– |
!! Mass of Particle |
| 68 |
– |
real ( kind = dp ) :: mass = 0.0_dp |
| 69 |
– |
!! Lennard-Jones epslon |
| 70 |
– |
real ( kind = dp ) :: epsilon = 0.0_dp |
| 71 |
– |
!! Lennard-Jones Sigma |
| 72 |
– |
real ( kind = dp ) :: sigma = 0.0_dp |
| 73 |
– |
!! Lennard-Jones Sigma Squared |
| 74 |
– |
real ( kind = dp ) :: sigma2 = 0.0_dp |
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– |
!! Lennard-Jones Sigma to sixth |
| 76 |
– |
real ( kind = dp ) :: sigma6 = 0.0_dp |
| 77 |
– |
|
| 78 |
– |
real ( kind = dp ) :: dipoleMoment = 0.0_dp |
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– |
real ( kind = dp ) :: w0 = 0.0_dp |
| 80 |
– |
real ( kind = dp ) :: v0 = 0.0_dp |
| 81 |
– |
! |
| 82 |
– |
|
| 83 |
– |
!! Pointer for linked list creation |
| 84 |
– |
type (lj_atype), pointer :: next => null() |
| 85 |
– |
type (lj_atype), pointer :: prev => null() |
| 86 |
– |
|
| 87 |
– |
end type atype |
| 88 |
– |
|
| 89 |
– |
type :: identPtrList |
| 90 |
– |
type(atype), pointer :: this => null() |
| 91 |
– |
end type identPtrList |
| 92 |
– |
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| 93 |
– |
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| 94 |
– |
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end module atype_typedefs |
