ommp_neigh_list Derived Type

type, public :: ommp_neigh_list


Inherits

type~~ommp_neigh_list~~InheritsGraph type~ommp_neigh_list ommp_neigh_list type~yale_sparse yale_sparse type~ommp_neigh_list->type~yale_sparse c2p

Inherited by

type~~ommp_neigh_list~~InheritedByGraph type~ommp_neigh_list ommp_neigh_list type~ommp_nonbonded_type ommp_nonbonded_type type~ommp_nonbonded_type->type~ommp_neigh_list nl type~ommp_system ommp_system type~ommp_system->type~ommp_nonbonded_type vdw type~ommp_qm_helper ommp_qm_helper type~ommp_qm_helper->type~ommp_nonbonded_type qm_vdw

Contents

Variables

Source Code

ommp_neigh_list

Components

Type Visibility Attributes Name Initial
integer(kind=ip), public :: n

Number of particles in the system
real(kind=rp), public :: cutoff

Cutoff distance for the neighbor list
integer(kind=ip), public :: cellf = 1

Number of subdivision of 'standard' cell. If you create smaller cells (cutoff/cellf) you can sensibly increase the performanc of the algorithm. See 10.1016/S0010-4655(98)00203-3
real(kind=rp), public :: celld

Dimension of each cell
integer(kind=ip), public :: ncell(3)

Number of cell along each dimension
integer(kind=ip), public :: ncells

Total number of cells
real(kind=rp), public :: offset(3)

Coordinates offset along each dimension (that is the minimum value of each coordinate.
integer(kind=ip), public :: nneigh

Number of neighbor cells
integer(kind=ip), public, allocatable :: neigh_offset(:)

Offsets of neighbor cells
integer(kind=ip), public, allocatable :: p2c(:)

Cell of each particle
type(yale_sparse), public :: c2p

Particles contained in each cell, sparse matrix format

Source Code

    type ommp_neigh_list
        integer(ip) :: n
        !! Number of particles in the system
        real(rp) :: cutoff
        !! Cutoff distance for the neighbor list
        integer(ip) :: cellf = 1
        !! Number of subdivision of 'standard' cell. If you create smaller
        !! cells ([[cutoff]]/[[cellf]]) you can sensibly increase the performanc
        !! of the algorithm. See 10.1016/S0010-4655(98)00203-3
        real(rp) :: celld
        !! Dimension of each cell
        integer(ip) :: ncell(3)
        !! Number of cell along each dimension
        integer(ip) :: ncells
        !! Total number of cells
        real(rp) :: offset(3)
        !! Coordinates offset along each dimension (that is the minimum value of
        !! each coordinate.
        integer(ip) :: nneigh
        !! Number of neighbor cells
        integer(ip), allocatable :: neigh_offset(:)
        !! Offsets of neighbor cells
        integer(ip), allocatable :: p2c(:)
        !! Cell of each particle
        type(yale_sparse) :: c2p
        !! Particles contained in each cell, sparse matrix format
    end type ommp_neigh_list