Classes
struct	AtomContribution
	Represents the contribution of a single atom to polarization energy attribution. More...

struct	CouplingTerm
	Represents a pairwise coupling term between two neighbor interactions. More...

struct	MoleculeCouplingResults
	Results from coupling term calculation for a central molecule. More...

struct	PairContribution
	Represents the partitioned polarization energy contribution from a dimer pair. More...

Typedefs
using	FieldMap = ankerl::unordered_dense::map< std::pair< size_t, size_t >, Mat3N >

Functions
PairContribution	partition_crystal_polarization_energy (const core::Dimer &dimer, const Mat3N &total_field_a, const Mat3N &total_field_b, const Mat3N &pair_field_a, const Mat3N &pair_field_b, const Vec &polarizabilities_a, const Vec &polarizabilities_b)
	Partitions crystal field polarization energy back to individual dimer pairs.

std::vector< PairContribution >	partition_all_pairs (const std::vector< core::Dimer > &dimers, const FieldMap &total_fields, const FieldMap &pair_fields, const std::vector< Vec > &polarizabilities)
	Partition multiple dimer pairs simultaneously.

std::vector< CouplingTerm >	compute_coupling_terms (const std::vector< Mat3N > &neighbor_fields, const std::vector< size_t > &neighbor_indices, const Vec &polarizabilities)
	Compute coupling terms between all pairs of neighbors for a molecule.

Typedef Documentation

◆ FieldMap

using occ::interaction::polarization_partitioning::FieldMap = typedef ankerl::unordered_dense::map<std::pair<size_t, size_t>, Mat3N>

Function Documentation

◆ compute_coupling_terms()

std::vector< CouplingTerm > occ::interaction::polarization_partitioning::compute_coupling_terms	(	const std::vector< Mat3N > &	neighbor_fields,
		const std::vector< size_t > &	neighbor_indices,
		const Vec &	polarizabilities
	)

Compute coupling terms between all pairs of neighbors for a molecule.

For each pair of neighbors (B,C) of a central molecule, computes: C_BC = -Σ_i α_i (F_B,i · F_C,i)

where i runs over atoms in the central molecule, F_B,i is the field at atom i from neighbor B, and α_i is the atomic polarizability.

Parameters

neighbor_fields	Vector of field contributions from each neighbor (Mat3N)
neighbor_indices	Vector of unique dimer indices for each neighbor
polarizabilities	Atomic polarizabilities for the central molecule

Returns: Vector of coupling terms for all neighbor pairs

◆ partition_all_pairs()

std::vector< PairContribution > occ::interaction::polarization_partitioning::partition_all_pairs	(	const std::vector< core::Dimer > &	dimers,
		const FieldMap &	total_fields,
		const FieldMap &	pair_fields,
		const std::vector< Vec > &	polarizabilities
	)

Partition multiple dimer pairs simultaneously.

◆ partition_crystal_polarization_energy()

PairContribution occ::interaction::polarization_partitioning::partition_crystal_polarization_energy	(	const core::Dimer &	dimer,
		const Mat3N &	total_field_a,
		const Mat3N &	total_field_b,
		const Mat3N &	pair_field_a,
		const Mat3N &	pair_field_b,
		const Vec &	polarizabilities_a,
		const Vec &	polarizabilities_b
	)

Partitions crystal field polarization energy back to individual dimer pairs.

Uses gradient-based energy attribution following the approach from the reference Python implementation. The total crystal field polarization energy is smaller than the sum of individual pair polarizations due to field cancellation effects.