skala_gpw_features Module Reference

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_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_smooth_partition_derivatives (grid_point, atom_coords, cell, weights, included, dweights_datom, dweights_dstrain)
	Build smooth atom weights and their atom/cell deformation derivatives.

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), 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 196 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 1552 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 1656 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 1692 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 2205 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), save skala_gpw_features::cached_layout

Definition at line 177 of file skala_gpw_features.F.