skala_gpw_features.F File Reference

#include "./base/base_uses.f90"

Go to the source code of this file.

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, 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_features::skala_gpw_feature_release (features)
	Release Torch objects and backing arrays owned by a feature bundle.
integer function, public	skala_gpw_features::skala_gpw_atom_subchunk_count (max_rows)
	Return how many atom-contiguous subchunks the cached rank chunk needs.
subroutine, public	skala_gpw_features::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_features::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_features::skala_gpw_atom_partition_hard = 1
integer, parameter, public	skala_gpw_features::skala_gpw_atom_partition_smooth = 2
type(skala_gpw_layout_cache_type), save	skala_gpw_features::cached_layout