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!! module defines atypes available to simulation |
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|
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module atype_typedefs |
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use definitions, only: dp |
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implicit none |
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|
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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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! |
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|
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!! Pointer for linked list creation |
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type (atype), pointer :: next => null() |
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type (atype), pointer :: prev => null() |
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|
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end type atype |
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|
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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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|
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|
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end module atype_typedefs |
