occ::interaction::polarization_partitioning Namespace Reference

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

Typedef Documentation

FieldMap

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

Function Documentation

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.

Parameters

dimer	The molecular dimer pair
total_field_a	Total crystal field on molecule A atoms
total_field_b	Total crystal field on molecule B atoms
pair_field_a	Field contribution from molecule B onto A
pair_field_b	Field contribution from molecule A onto B
polarizabilities_a	Atomic polarizabilities for molecule A
polarizabilities_b	Atomic polarizabilities for molecule B

Returns

PairContribution containing attributed energies