occ::solvent Namespace Reference

solvation models for correction of QM methods (implicit only for now) More...

Namespaces
namespace	cosmo
namespace	cosmors
	The openCOSMO-RS solvation free energy expression.
namespace	draco
namespace	smd
namespace	surface

Classes
class	COSMO
struct	SMDSolventParameters
class	ContinuumSolvationModel
	SMD-style continuum solvation model used by the HF/DFT pipeline. More...
class	SolvationCorrectedProcedure
struct	MolecularOrbitals

Typedefs
using	PointChargeList = std::vector<occ::core::PointCharge>
using	Mat
using	Mat3N
using	Vec

Enumerations
enum	SpinorbitalKind
	Spin treatment for molecular orbitals / SCF. More...

Functions
void	to_json (nlohmann::json &j, const SMDSolventParameters &)
void	from_json (const nlohmann::json &j, SMDSolventParameters &)
std::string	solvent_data_path ()
	Directory holding the shipped solvent data, $OCC_DATA_PATH/solvent, falling back to the working directory.
void	override_data_path_directory (const std::string &)
double	get_dielectric (const std::string &name)
SMDSolventParameters	get_smd_parameters (const std::string &name)
void	list_available_solvents ()
nlohmann::json	load_draco_parameters ()

Detailed Description

solvation models for correction of QM methods (implicit only for now)

Two models are available: SMD, which polarises the SCF against the real dielectric, and openCOSMO-RS, which works from the ideal-conductor screening charges. Both share the cavity construction in occ::solvent::surface.

Typedef Documentation

Mat

using occ::Mat

Mat3N

using occ::Mat3N

PointChargeList

using occ::solvent::PointChargeList = std::vector<occ::core::PointCharge>

Vec

using occ::Vec

Enumeration Type Documentation

SpinorbitalKind

enum occ::core::SpinorbitalKind

Spin treatment for molecular orbitals / SCF.

Unscoped enum: the enumerators are intentionally usable unqualified within the enclosing namespace. The canonical definition lives here (occ_core) so that low-level consumers (e.g. input/config structs) can reference it without depending on occ_qm; occ::qm re-exports the type and enumerators for backwards compatibility (see occ/qm/spinorbital.h).

Function Documentation

from_json()

void occ::solvent::from_json	(	const nlohmann::json &	j,
		SMDSolventParameters &	)

get_dielectric()

double occ::solvent::get_dielectric

(

const std::string &

name

)

get_smd_parameters()

SMDSolventParameters occ::solvent::get_smd_parameters

(

const std::string &

name

)

list_available_solvents()

void occ::solvent::list_available_solvents

(

)

load_draco_parameters()

nlohmann::json occ::solvent::load_draco_parameters

(

)

override_data_path_directory()

void occ::solvent::override_data_path_directory

(

const std::string &

)

solvent_data_path()

std::string occ::solvent::solvent_data_path

(

)

Directory holding the shipped solvent data, $OCC_DATA_PATH/solvent, falling back to the working directory.

to_json()

void occ::solvent::to_json	(	nlohmann::json &	j,
		const SMDSolventParameters &	)