occ::cg Namespace Reference

Namespaces
namespace	components

Classes
struct	ContributionPair
struct	CrystalGrowthResult
struct	DimerResult
struct	DimerSolventTerm
struct	EnergyTotal
class	InteractionMapper
struct	MoleculeResult
struct	NeighborAtoms
struct	NeighborContribution
class	SMDCalculator
struct	SMDSettings
struct	SMDSolventSurfaces
class	SolvationContribution
struct	SolventSurface
class	SolventSurfacePartitioner

Typedefs
using	Crystal = occ::crystal::Crystal
using	CrystalDimers = occ::crystal::CrystalDimers
using	DimerMappingTable = occ::crystal::DimerMappingTable
using	DimerIndex = occ::crystal::DimerIndex
using	DimerIndexHash = occ::crystal::DimerIndexHash
using	Molecule = occ::core::Molecule
using	Dimer = occ::core::Dimer
using	PairEnergies = std::vector< occ::interaction::CEEnergyComponents >
using	CGEnergyComponents = ankerl::unordered_dense::map< std::string, double >
using	CGEnergies = std::vector< CGEnergyComponents >
using	DimerResults = std::vector< DimerResult >

Enumerations
enum class	PartitionScheme { NearestAtom , NearestAtomDnorm , ElectronDensity }

Functions
	NLOHMANN_DEFINE_TYPE_NON_INTRUSIVE (SolventSurface, positions, energies, areas)
	NLOHMANN_DEFINE_TYPE_NON_INTRUSIVE (SMDSolventSurfaces, coulomb, cds, electronic_energies, total_solvation_energy, electronic_contribution, gas_phase_contribution, free_energy_correction)
void	exchange_matching_forward_reverse_pairs (const crystal::CrystalDimers::MoleculeNeighbors &neighbors, std::vector< SolvationContribution > &energy_contribution)
SMDSolventSurfaces	from_scrf_surfaces (const occ::scrf::SolvationSurfaces &scrf_surfaces)
	Adapter from the unified occ::scrf::SolvationSurfaces per-element bundle (produced by both the xTB and HF/DFT pipelines after Phase 3) to the cg shape consumed by SolventSurfacePartitioner and the JSON writers.
SMDSolventSurfaces	from_xtb_surfaces (const occ::xtb::SolvationSurfaces &xtb_surfaces)
	Backwards-compatible alias.

Typedef Documentation

CGEnergies

using occ::cg::CGEnergies = typedef std::vector<CGEnergyComponents>

CGEnergyComponents

using occ::cg::CGEnergyComponents = typedef ankerl::unordered_dense::map<std::string, double>

Crystal

using occ::cg::Crystal = typedef occ::crystal::Crystal

CrystalDimers

using occ::cg::CrystalDimers = typedef occ::crystal::CrystalDimers

Dimer

using occ::cg::Dimer = typedef occ::core::Dimer

DimerIndex

using occ::cg::DimerIndex = typedef occ::crystal::DimerIndex

DimerIndexHash

using occ::cg::DimerIndexHash = typedef occ::crystal::DimerIndexHash

DimerMappingTable

using occ::cg::DimerMappingTable = typedef occ::crystal::DimerMappingTable

DimerResults

using occ::cg::DimerResults = typedef std::vector<DimerResult>

Molecule

using occ::cg::Molecule = typedef occ::core::Molecule

PairEnergies

using occ::cg::PairEnergies = typedef std::vector<occ::interaction::CEEnergyComponents>

Enumeration Type Documentation

PartitionScheme

enum class occ::cg::PartitionScheme

strong

Enumerator
NearestAtom
NearestAtomDnorm
ElectronDensity

Function Documentation

exchange_matching_forward_reverse_pairs()

void occ::cg::exchange_matching_forward_reverse_pairs	(	const crystal::CrystalDimers::MoleculeNeighbors &	neighbors,
		std::vector< SolvationContribution > &	energy_contribution
	)

from_scrf_surfaces()

SMDSolventSurfaces occ::cg::from_scrf_surfaces

(

const occ::scrf::SolvationSurfaces &

scrf_surfaces

)

Adapter from the unified occ::scrf::SolvationSurfaces per-element bundle (produced by both the xTB and HF/DFT pipelines after Phase 3) to the cg shape consumed by SolventSurfacePartitioner and the JSON writers.

Behaviour: • scrf::SolvationSurface.energies carries the full per-element ES contribution ½ σ_i · φ_total_i — identical algebraically to the legacy nuc_i + elec_i + pol_i per-element decomposition — so it flows straight into coulomb.energies and electronic_energies stays zero. The cg partitioner sums coulomb.energies(i) + electronic_energies(i) per element anyway, see distance_partition.cpp:108. • CPCM-X has no CDS branch (scrf_surfaces.cds == std::nullopt); the returned cds surface comes out empty. • total_solvation_energy is set to scrf_surfaces.total_energy(); the remaining DFT-flavoured fields (electronic_contribution, gas_phase_contribution, free_energy_correction) stay at their default zero — the DFT caller fills them in via SMDCalculator::calculate_free_energy_components.

from_xtb_surfaces()

SMDSolventSurfaces occ::cg::from_xtb_surfaces ( const occ::xtb::SolvationSurfaces &  xtb_surfaces )

inline

Backwards-compatible alias.

occ::xtb::SolvationSurfaces is a type alias for occ::scrf::SolvationSurfaces (Phase 2), so this just forwards.

NLOHMANN_DEFINE_TYPE_NON_INTRUSIVE() [1/2]

occ::cg::NLOHMANN_DEFINE_TYPE_NON_INTRUSIVE	(	SMDSolventSurfaces	,
		coulomb	,
		cds	,
		electronic_energies	,
		total_solvation_energy	,
		electronic_contribution	,
		gas_phase_contribution	,
		free_energy_correction
	)

NLOHMANN_DEFINE_TYPE_NON_INTRUSIVE() [2/2]

occ::cg::NLOHMANN_DEFINE_TYPE_NON_INTRUSIVE	(	SolventSurface	,
		positions	,
		energies	,
		areas
	)