Documentation for module fist_neighbor_list_types

Define the neighbor list data types and the corresponding functionality

source: fist_neighbor_list_types.F
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public Types:

neighbor_kind_pairs_type
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fist_neighbor_type
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public Subroutines/Functions:

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public Types:

TYPE :: fist_neighbor_type

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DIMENSION(:), POINTER :: neighbor_kind_pairs ...
INTEGER
:: nlists ...

TYPE :: neighbor_kind_pairs_type

...


INTEGER,
POINTER, DIMENSION(:,:) :: list ...
INTEGER,
POINTER, DIMENSION(:,:) :: ij_kind ...
INTEGER,
POINTER, DIMENSION(:) :: id_kind ...
INTEGER,
POINTER, DIMENSION(:) :: grp_kind_start ...
INTEGER,
POINTER, DIMENSION(:) :: grp_kind_end ...
INTEGER
:: cell_vector ...
INTEGER
:: npairs ...
INTEGER
:: ngrp_kind ...
REAL(dp)
:: rmax ...
REAL(dp),
POINTER, DIMENSION(:) :: ei_scale ...
REAL(dp),
POINTER, DIMENSION(:) :: vdw_scale ...
LOGICAL,
POINTER, DIMENSION(:) :: is_onfo ...
INTEGER
:: nscale ...

SUBROUTINEfist_neighbor_add(neighbor_kind_pair, atom_a, atom_b, rab, check_spline, id_kind, skip, cell, ei_scale14, vdw_scale14, exclusions)

...

Arguments:
POINTER
:: neighbor_kind_pair ...
INTEGER,
INTENT(in)
:: atom_a ...
INTEGER,
INTENT(in)
:: atom_b ...
REAL(dp)
:: rab(3) ...
LOGICAL,
INTENT(out)
:: check_spline ...
INTEGER,
INTENT(in)
:: id_kind ...
LOGICAL,
INTENT(in)
:: skip ...
TYPE(cell_type),
POINTER
:: cell ...
REAL(dp),
INTENT(in)
:: ei_scale14 ...
REAL(dp),
INTENT(in)
:: vdw_scale14 ...
OPTIONAL
:: exclusions(:) ...

SUBROUTINEfist_neighbor_deallocate(fist_neighbor)

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Arguments:
POINTER
:: fist_neighbor ...

SUBROUTINEfist_neighbor_init(fist_neighbor, ncell)

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Arguments:
POINTER
:: fist_neighbor ...
INTEGER,
INTENT(in)
:: ncell(3) ...