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

Functions/Subroutines
subroutine, public	skala_gpw_feature_build (features, rho_set, rho_r, particle_set, cell, requires_grad, weights, requires_coordinate_grad, use_atom_chunks, route_atom_chunks)
	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.

Variables
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

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	use_atom_chunks,
		logical, intent(in), optional	route_atom_chunks
	)

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

Parameters

Definition at line 173 of file skala_gpw_features.F.

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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 1287 of file skala_gpw_features.F.

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type(skala_gpw_layout_cache_type), save skala_gpw_features::cached_layout

Definition at line 156 of file skala_gpw_features.F.