#include <occ/core/linear_algebra.h>
#include <occ/core/dimer.h>
#include <ankerl/unordered_dense.h>
#include <vector>

Include dependency graph for polarization_partitioning.h:

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

struct	occ::interaction::polarization_partitioning::PairContribution
	Represents the partitioned polarization energy contribution from a dimer pair. More...

struct	occ::interaction::polarization_partitioning::CouplingTerm
	Represents a pairwise coupling term between two neighbor interactions. More...

struct	occ::interaction::polarization_partitioning::MoleculeCouplingResults
	Results from coupling term calculation for a central molecule. More...

Namespaces
namespace	occ

namespace	occ::interaction
	interactions energies including CrystalExplorer model energies

namespace	occ::interaction::polarization_partitioning

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

Functions
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.

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.

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.

Classes

Namespaces