Build SKALA TorchScript feature dictionaries from CP2K GPW real-space grids. More...

Data Types
type	skala_gpw_feature_type

Functions/Subroutines
subroutine, public	skala_gpw_feature_build (features, rho_set, rho_r, particle_set, cell, requires_grad, weights, requires_coordinate_grad, requires_stress_grad, use_atom_chunks, route_atom_chunks, atom_partition)
	Build a flat SKALA molecular feature dictionary from a local GPW grid.
subroutine, public	skala_gpw_feature_release (features)
	Release Torch objects and backing arrays owned by a feature bundle.
integer function, public	skala_gpw_atom_subchunk_count (max_rows)
	Return how many atom-contiguous subchunks the cached rank chunk needs.
subroutine, public	skala_gpw_atom_subchunk_layout (max_rows, atom_begin, atom_count, row_begin, row_count)
	Build atom and row bounds for all atom-contiguous subchunks in one pass.
subroutine, public	skala_gpw_feature_build_atom_subchunk (parent, features, subchunk_index, max_rows, requires_grad)
	Build an atom-contiguous subchunk feature bundle from a rank-local atom chunk.
subroutine, public	skala_gpw_feature_build_atom_subchunk_bounds (parent, features, atom_begin, atom_count, row_begin, row_count, requires_grad)
	Build an atom-contiguous subchunk feature bundle from precomputed bounds.
subroutine, public	smooth_atom_partition (grid_point, atom_coords, cell, weights, partition_atom_coords, distances, pair_distances)
	Build Becke-like smooth atom weights for one native-grid point.
subroutine, public	build_periodic_atom_image_layout (atom_coords, cell, target_atom, image_periodicity, image_coords, target_image)
	Build the image coordinates shared by all points of one target-atom block.
subroutine, public	periodic_atom_image_partition_from_layout (grid_point, image_coords, target_image, weight)
	Return an image-complete periodic atom weight for a prebuilt image layout.
subroutine, public	periodic_atom_image_partition (grid_point, atom_coords, cell, target_atom, weight, dweight_datom, dweight_dstrain, image_periodicity)
	Return the smooth weight of one reference-cell atom in an image-complete periodic atom partition. Each atom's fixed image shell is centered on the image nearest to the target atom. The list is constant over the target atom block and covariant under lattice translations of individual atoms.
subroutine, public	skala_gpw_smooth_partition_derivatives (grid_point, atom_coords, cell, weights, included, dweights_datom, dweights_dstrain)
	Build smooth atom weights and their atom/cell deformation derivatives.
pure real(kind=dp) function, public	smooth_partition_atomic_weight_scale (weight)
	Smoothly suppress a sparse atom row's internal quadrature weight at the layout cutoff.
pure real(kind=dp) function, public	smooth_partition_atomic_weight_scale_derivative (weight)
	Derivative of the sparse atom-row quadrature taper with respect to partition weight.

Variables
integer, parameter, public	skala_gpw_atom_partition_hard = 1
integer, parameter, public	skala_gpw_atom_partition_smooth = 2
type(skala_gpw_layout_cache_type), target, save	cached_layout

Detailed Description

Build SKALA TorchScript feature dictionaries from CP2K GPW real-space grids.

Function/Subroutine Documentation

◆ skala_gpw_feature_build()

subroutine, public skala_gpw_features::skala_gpw_feature_build	(	type(skala_gpw_feature_type), intent(inout)	features,
		type(xc_rho_set_type), intent(in)	rho_set,
		type(pw_r3d_rs_type), dimension(:), intent(in)	rho_r,
		type(particle_type), dimension(:), pointer	particle_set,
		type(cell_type), pointer	cell,
		logical, intent(in), optional	requires_grad,
		type(pw_r3d_rs_type), optional, pointer	weights,
		logical, intent(in), optional	requires_coordinate_grad,
		logical, intent(in), optional	requires_stress_grad,
		logical, intent(in), optional	use_atom_chunks,
		logical, intent(in), optional	route_atom_chunks,
		integer, intent(in), optional	atom_partition )

Build a flat SKALA molecular feature dictionary from a local GPW grid.

Parameters

features	...
rho_set	...
rho_r	...
particle_set	...
cell	...
requires_grad	...
weights	...
requires_coordinate_grad	...
requires_stress_grad	...
use_atom_chunks	...
route_atom_chunks	...
atom_partition	...

Definition at line 200 of file skala_gpw_features.F.

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◆ skala_gpw_feature_release()

subroutine, public skala_gpw_features::skala_gpw_feature_release ( type(skala_gpw_feature_type), intent(inout) features )

Release Torch objects and backing arrays owned by a feature bundle.

Parameters

features ...

Definition at line 1747 of file skala_gpw_features.F.

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◆ skala_gpw_atom_subchunk_count()

integer function, public skala_gpw_features::skala_gpw_atom_subchunk_count ( integer, intent(in) max_rows )

Return how many atom-contiguous subchunks the cached rank chunk needs.

Parameters

max_rows ...

Returns: ...

Definition at line 1830 of file skala_gpw_features.F.

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◆ skala_gpw_atom_subchunk_layout()

subroutine, public skala_gpw_features::skala_gpw_atom_subchunk_layout	(	integer, intent(in)	max_rows,
		integer, dimension(:), intent(out), allocatable	atom_begin,
		integer, dimension(:), intent(out), allocatable	atom_count,
		integer, dimension(:), intent(out), allocatable	row_begin,
		integer, dimension(:), intent(out), allocatable	row_count )

Build atom and row bounds for all atom-contiguous subchunks in one pass.

Parameters

max_rows	...
atom_begin	...
atom_count	...
row_begin	...
row_count	...

Definition at line 1866 of file skala_gpw_features.F.

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◆ skala_gpw_feature_build_atom_subchunk()

subroutine, public skala_gpw_features::skala_gpw_feature_build_atom_subchunk	(	type(skala_gpw_feature_type), intent(in)	parent,
		type(skala_gpw_feature_type), intent(inout)	features,
		integer, intent(in)	subchunk_index,
		integer, intent(in)	max_rows,
		logical, intent(in)	requires_grad )

Build an atom-contiguous subchunk feature bundle from a rank-local atom chunk.

Parameters

parent	...
features	...
subchunk_index	...
max_rows	...
requires_grad	...

Definition at line 1961 of file skala_gpw_features.F.

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◆ skala_gpw_feature_build_atom_subchunk_bounds()

subroutine, public skala_gpw_features::skala_gpw_feature_build_atom_subchunk_bounds	(	type(skala_gpw_feature_type), intent(in)	parent,
		type(skala_gpw_feature_type), intent(inout)	features,
		integer, intent(in)	atom_begin,
		integer, intent(in)	atom_count,
		integer, intent(in)	row_begin,
		integer, intent(in)	row_count,
		logical, intent(in)	requires_grad )

Build an atom-contiguous subchunk feature bundle from precomputed bounds.

Parameters

parent	...
features	...
atom_begin	...
atom_count	...
row_begin	...
row_count	...
requires_grad	...

Definition at line 1989 of file skala_gpw_features.F.

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◆ smooth_atom_partition()

subroutine, public skala_gpw_features::smooth_atom_partition	(	real(kind=dp), dimension(3), intent(in)	grid_point,
		real(kind=dp), dimension(:, :), intent(in)	atom_coords,
		type(cell_type), pointer	cell,
		real(kind=dp), dimension(:), intent(out)	weights,
		real(kind=dp), dimension(:, :), intent(out)	partition_atom_coords,
		real(kind=dp), dimension(:), intent(out)	distances,
		real(kind=dp), dimension(:, :), intent(in), optional	pair_distances )

Build Becke-like smooth atom weights for one native-grid point.

Parameters

grid_point	...
atom_coords	...
cell	...
weights	...
partition_atom_coords	...
distances	...
pair_distances	...

Definition at line 2430 of file skala_gpw_features.F.

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◆ build_periodic_atom_image_layout()

subroutine, public skala_gpw_features::build_periodic_atom_image_layout	(	real(kind=dp), dimension(:, :), intent(in)	atom_coords,
		type(cell_type), pointer	cell,
		integer, intent(in)	target_atom,
		integer, dimension(3), intent(in), optional	image_periodicity,
		real(kind=dp), dimension(:, :), intent(out), allocatable	image_coords,
		integer, intent(out)	target_image )

Build the image coordinates shared by all points of one target-atom block.

Parameters

atom_coords	...
cell	...
target_atom	...
image_periodicity	optional image directions used by the auxiliary-grid partition
image_coords	...
target_image	...

Definition at line 2695 of file skala_gpw_features.F.

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◆ periodic_atom_image_partition_from_layout()

subroutine, public skala_gpw_features::periodic_atom_image_partition_from_layout	(	real(kind=dp), dimension(3), intent(in)	grid_point,
		real(kind=dp), dimension(:, :), intent(in)	image_coords,
		integer, intent(in)	target_image,
		real(kind=dp), intent(out)	weight )

Return an image-complete periodic atom weight for a prebuilt image layout.

Parameters

grid_point	...
image_coords	...
target_image	...
weight	...

Definition at line 2767 of file skala_gpw_features.F.

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◆ periodic_atom_image_partition()

subroutine, public skala_gpw_features::periodic_atom_image_partition	(	real(kind=dp), dimension(3), intent(in)	grid_point,
		real(kind=dp), dimension(:, :), intent(in)	atom_coords,
		type(cell_type), pointer	cell,
		integer, intent(in)	target_atom,
		real(kind=dp), intent(out)	weight,
		real(kind=dp), dimension(:, :), intent(out), optional	dweight_datom,
		real(kind=dp), dimension(:, :), intent(out), optional	dweight_dstrain,
		integer, dimension(3), intent(in), optional	image_periodicity )

Return the smooth weight of one reference-cell atom in an image-complete periodic atom partition. Each atom's fixed image shell is centered on the image nearest to the target atom. The list is constant over the target atom block and covariant under lattice translations of individual atoms.

Parameters

grid_point	...
atom_coords	...
cell	...
target_atom	...
weight	...
dweight_datom	optional derivative at fixed grid point with respect to base atoms
dweight_dstrain	optional derivative due to lattice-image translations
image_periodicity	optional image directions used by the auxiliary-grid partition

Definition at line 2836 of file skala_gpw_features.F.

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◆ skala_gpw_smooth_partition_derivatives()

subroutine, public skala_gpw_features::skala_gpw_smooth_partition_derivatives	(	real(kind=dp), dimension(3), intent(in)	grid_point,
		real(kind=dp), dimension(:, :), intent(in)	atom_coords,
		type(cell_type), pointer	cell,
		real(kind=dp), dimension(:), intent(out)	weights,
		logical, dimension(:), intent(out)	included,
		real(kind=dp), dimension(:, :, :), intent(out)	dweights_datom,
		real(kind=dp), dimension(:, :, :), intent(out)	dweights_dstrain )

Build smooth atom weights and their atom/cell deformation derivatives.

Parameters

grid_point	...
atom_coords	...
cell	...
weights	...
included	...
dweights_datom	...
dweights_dstrain	...

Definition at line 3041 of file skala_gpw_features.F.

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◆ smooth_partition_atomic_weight_scale()

pure real(kind=dp) function, public skala_gpw_features::smooth_partition_atomic_weight_scale ( real(kind=dp), intent(in) weight )

Smoothly suppress a sparse atom row's internal quadrature weight at the layout cutoff.

Parameters

weight normalized smooth-partition weight

Returns: scale in the interval [0, 1]

Definition at line 3216 of file skala_gpw_features.F.

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◆ smooth_partition_atomic_weight_scale_derivative()

pure real(kind=dp) function, public skala_gpw_features::smooth_partition_atomic_weight_scale_derivative ( real(kind=dp), intent(in) weight )

Derivative of the sparse atom-row quadrature taper with respect to partition weight.

Parameters

weight normalized smooth-partition weight

Returns: derivative of the internal quadrature-weight scale

Definition at line 3239 of file skala_gpw_features.F.

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Variable Documentation

◆ skala_gpw_atom_partition_hard

integer, parameter, public skala_gpw_features::skala_gpw_atom_partition_hard = 1

Definition at line 38 of file skala_gpw_features.F.

◆ skala_gpw_atom_partition_smooth

integer, parameter, public skala_gpw_features::skala_gpw_atom_partition_smooth = 2

Definition at line 38 of file skala_gpw_features.F.

◆ cached_layout

type(skala_gpw_layout_cache_type), target, save skala_gpw_features::cached_layout

Definition at line 181 of file skala_gpw_features.F.

Data Types

Functions/Subroutines

Variables

Detailed Description

Function/Subroutine Documentation

◆ skala_gpw_feature_build()

◆ skala_gpw_feature_release()

◆ skala_gpw_atom_subchunk_count()

◆ skala_gpw_atom_subchunk_layout()

◆ skala_gpw_feature_build_atom_subchunk()

◆ skala_gpw_feature_build_atom_subchunk_bounds()

◆ smooth_atom_partition()

◆ build_periodic_atom_image_layout()

◆ periodic_atom_image_partition_from_layout()

◆ periodic_atom_image_partition()

◆ skala_gpw_smooth_partition_derivatives()

◆ smooth_partition_atomic_weight_scale()

◆ smooth_partition_atomic_weight_scale_derivative()

Variable Documentation

◆ skala_gpw_atom_partition_hard

◆ skala_gpw_atom_partition_smooth

◆ cached_layout