skala_gpw_features.F File Reference

#include "./base/base_uses.f90"

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Data Types
type	skala_gpw_features::skala_gpw_feature_type

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

Functions/Subroutines
subroutine, public	skala_gpw_features::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_features::skala_gpw_feature_release (features)
	Release Torch objects and backing arrays owned by a feature bundle.

Variables
type(skala_gpw_layout_cache_type), save	skala_gpw_features::cached_layout