Classes
struct	Settings
	Configuration settings for COSX seminumerical exchange. More...
struct	GridBatches
	The exchange grid in point batches: every atomic grid's points and weights concatenated, each batch a contiguous (start, count) range of one atom's points. More...
struct	GridBatchInfo
struct	ScreenedShellPairs
struct	ShellLists
	ORCA-style SHARK shell lists (shell-based, not pair-based) See: Helmich-Paris et al. More...
class	SemiNumericalExchange
class	MolecularGrid
	Class for molecular integration grids in DFT. More...
struct	AtomGrid
	Structure to hold atom-centered grid data. More...
struct	GridSettings
	Extended settings for Becke grid generation. More...

Functions
GridBatchInfo	compute_batch_info (Eigen::Ref< const occ::Mat3N > pts_block)
ScreenedShellPairs	screen_shell_pairs (const GridBatchInfo &batch, const std::vector< occ::gto::Shell > &shells, const Vec &screening_extents, double margin=1.0)
std::vector< size_t >	screen_shells_geometric (const GridBatchInfo &batch, const std::vector< occ::gto::Shell > &shells, const Vec &screening_extents, double margin=1.0)
	Screen shells based on geometric proximity to grid batch Returns list-1: shells where distance - extent < batch_radius + margin.
std::vector< size_t >	screen_shells_density (const std::vector< size_t > &list1, const Mat &Fg, const std::vector< occ::gto::Shell > &shells, const std::vector< int > &first_bf, double threshold=1e-10)
	Screen shells based on F intermediate magnitude (density-weighted basis values) Returns list-2: shells from list1 where max\|F_shell\| > threshold F = sum_kappa P_kappa,lambda * X_kappa,g (Eq.
std::vector< size_t >	screen_shells_overlap (const std::vector< size_t > &list2, const GridBatchInfo &batch, const std::vector< occ::gto::Shell > &shells, const Vec &screening_extents, double threshold=1e-12)
	Screen shells based on differential overlap for ESP integrals Returns list-3: shells from list2 with non-negligible overlap at grid points This is based on the "chain of spheres" - each basis function has a sphere outside of which it's negligible.
ShellLists	build_shell_lists (const GridBatchInfo &batch, const Mat &Fg, const std::vector< occ::gto::Shell > &shells, const std::vector< int > &first_bf, const Vec &screening_extents, double f_threshold=1e-10, double overlap_threshold=1e-12, double margin=1.0)
	Build all three shell lists for a batch.

Function Documentation

◆ build_shell_lists()

ShellLists occ::qm::cosx::build_shell_lists	(	const GridBatchInfo &	batch,
		const Mat &	Fg,
		const std::vector< occ::gto::Shell > &	shells,
		const std::vector< int > &	first_bf,
		const Vec &	screening_extents,
		double	f_threshold = 1e-10,
		double	overlap_threshold = 1e-12,
		double	margin = 1.0 )

Build all three shell lists for a batch.

◆ compute_batch_info()

GridBatchInfo occ::qm::cosx::compute_batch_info ( Eigen::Ref< const occ::Mat3N > pts_block )

◆ screen_shell_pairs()

ScreenedShellPairs occ::qm::cosx::screen_shell_pairs	(	const GridBatchInfo &	batch,
		const std::vector< occ::gto::Shell > &	shells,
		const Vec &	screening_extents,
		double	margin = 1.0 )

◆ screen_shells_density()

std::vector< size_t > occ::qm::cosx::screen_shells_density	(	const std::vector< size_t > &	list1,
		const Mat &	Fg,
		const std::vector< occ::gto::Shell > &	shells,
		const std::vector< int > &	first_bf,
		double	threshold = 1e-10 )

Screen shells based on F intermediate magnitude (density-weighted basis values) Returns list-2: shells from list1 where max|F_shell| > threshold F = sum_kappa P_kappa,lambda * X_kappa,g (Eq.

8 in paper)

◆ screen_shells_geometric()

std::vector< size_t > occ::qm::cosx::screen_shells_geometric	(	const GridBatchInfo &	batch,
		const std::vector< occ::gto::Shell > &	shells,
		const Vec &	screening_extents,
		double	margin = 1.0 )

Screen shells based on geometric proximity to grid batch Returns list-1: shells where distance - extent < batch_radius + margin.

◆ screen_shells_overlap()

std::vector< size_t > occ::qm::cosx::screen_shells_overlap	(	const std::vector< size_t > &	list2,
		const GridBatchInfo &	batch,
		const std::vector< occ::gto::Shell > &	shells,
		const Vec &	screening_extents,
		double	threshold = 1e-12 )

Screen shells based on differential overlap for ESP integrals Returns list-3: shells from list2 with non-negligible overlap at grid points This is based on the "chain of spheres" - each basis function has a sphere outside of which it's negligible.

Classes