qs_native_grid_cache Module Reference

Bounded geometry-only cache for native atom-grid interpolation. More...

Data Types
type	native_grid_interpolation_stencil_type
type	native_grid_cache_type

Functions/Subroutines
subroutine, public	prepare_native_grid_cache (cache, grid, cell, nrows, wrap, max_bytes)
	Prepare outside parallel regions. Cache a bounded prefix and compute the rest normally.
subroutine, public	release_native_grid_cache (cache)
	Release geometry storage, including when the QS environment is only partly released.
logical function, public	fetch_native_grid_stencil (cache, row, point, stencil)
	Read a stencil only on an exact coordinate match. Safe for concurrent readers.
subroutine, public	store_native_grid_stencil (cache, row, point, stencil)
	Store from the unique forward owner of a row, never from concurrent adjoint readers.

Variables
integer, parameter, public	native_grid_interp_offset_min = -5
integer, parameter, public	native_grid_interp_offset_max = 6
integer, parameter, public	native_grid_interp_npts = native_grid_interp_offset_max - native_grid_interp_offset_min + 1

Detailed Description

Bounded geometry-only cache for native atom-grid interpolation.

Function/Subroutine Documentation

prepare_native_grid_cache()

subroutine, public qs_native_grid_cache::prepare_native_grid_cache	(	type(native_grid_cache_type), intent(inout)	cache,
		type(pw_grid_type), intent(in)	grid,
		type(cell_type), intent(in)	cell,
		integer, intent(in)	nrows,
		logical, intent(in)	wrap,
		integer(kind=int_8), intent(in), optional	max_bytes )

Prepare outside parallel regions. Cache a bounded prefix and compute the rest normally.

Parameters

cache	per-QS-environment cache
grid	current auxiliary grid
cell	current cell and periodicity
nrows	local atom-grid row count
wrap	wrap the auxiliary cell in nonperiodic directions
max_bytes	optional memory budget for testing, in bytes

Definition at line 55 of file qs_native_grid_cache.F.

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release_native_grid_cache()

subroutine, public qs_native_grid_cache::release_native_grid_cache

(

type(native_grid_cache_type), intent(inout)

cache

)

Release geometry storage, including when the QS environment is only partly released.

Parameters

cache

...

Definition at line 99 of file qs_native_grid_cache.F.

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fetch_native_grid_stencil()

logical function, public qs_native_grid_cache::fetch_native_grid_stencil	(	type(native_grid_cache_type), intent(in)	cache,
		integer, intent(in)	row,
		real(dp), dimension(3), intent(in)	point,
		type(native_grid_interpolation_stencil_type), intent(out)	stencil )

Read a stencil only on an exact coordinate match. Safe for concurrent readers.

Parameters

cache	...
row	local grid row
point	current Cartesian coordinates, including atom motion and quadrature changes
stencil	cached interpolation stencil on a hit

Returns

whether the cached stencil matches

Definition at line 114 of file qs_native_grid_cache.F.

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store_native_grid_stencil()

subroutine, public qs_native_grid_cache::store_native_grid_stencil	(	type(native_grid_cache_type), intent(inout)	cache,
		integer, intent(in)	row,
		real(dp), dimension(3), intent(in)	point,
		type(native_grid_interpolation_stencil_type), intent(in)	stencil )

Store from the unique forward owner of a row, never from concurrent adjoint readers.

Parameters

cache	...
row	local grid row
point	current Cartesian coordinates
stencil	complete value stencil, not an indices-only stencil

Definition at line 138 of file qs_native_grid_cache.F.

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Variable Documentation

native_grid_interp_offset_min

integer, parameter, public qs_native_grid_cache::native_grid_interp_offset_min = -5

Definition at line 17 of file qs_native_grid_cache.F.

native_grid_interp_offset_max

integer, parameter, public qs_native_grid_cache::native_grid_interp_offset_max = 6

Definition at line 17 of file qs_native_grid_cache.F.

native_grid_interp_npts

integer, parameter, public qs_native_grid_cache::native_grid_interp_npts = native_grid_interp_offset_max - native_grid_interp_offset_min + 1

Definition at line 18 of file qs_native_grid_cache.F.