occ::driver Namespace Reference

Classes
struct	AssignedEnergy
class	CEModelCrystalGrowthCalculator
class	CrystalGrowthCalculator
struct	CrystalGrowthCalculatorOptions
class	XTBCrystalGrowthCalculator

Typedefs
using	WavefunctionList = std::vector< Wavefunction >
using	SolventNeighborContributionList = std::vector< cg::SolvationContribution >

Enumerations
enum class	WavefunctionChoice { GasPhase , Solvated }
enum class	MethodKind { HF , DFT }

Functions
std::vector< AssignedEnergy >	assign_interaction_terms_to_nearest_neighbours (const crystal::CrystalDimers::MoleculeNeighbors &neighbors, const std::vector< double > &dimer_energies, double cg_radius)
std::vector< occ::Vec3 >	calculate_net_dipole (const WavefunctionList &wavefunctions, const crystal::CrystalDimers &crystal_dimers)
qm::Wavefunction	geometry_optimization (const io::OccInput &)
qm::SpinorbitalKind	determine_spinorbital_kind (const std::string &name, int multiplicity, MethodKind method_kind)
MethodKind	method_kind_from_string (const std::string &name)
qm::Wavefunction	single_point (const io::OccInput &)
qm::Wavefunction	single_point (const io::OccInput &, const qm::Wavefunction &)

Typedef Documentation

SolventNeighborContributionList

using occ::driver::SolventNeighborContributionList = typedef std::vector<cg::SolvationContribution>

WavefunctionList

using occ::driver::WavefunctionList = typedef std::vector<Wavefunction>

Enumeration Type Documentation

MethodKind

enum class occ::driver::MethodKind

strong

Enumerator
HF
DFT

WavefunctionChoice

enum class occ::driver::WavefunctionChoice

strong

Enumerator
GasPhase
Solvated

Function Documentation

assign_interaction_terms_to_nearest_neighbours()

std::vector< AssignedEnergy > occ::driver::assign_interaction_terms_to_nearest_neighbours	(	const crystal::CrystalDimers::MoleculeNeighbors &	neighbors,
		const std::vector< double > &	dimer_energies,
		double	cg_radius
	)

calculate_net_dipole()

std::vector< occ::Vec3 > occ::driver::calculate_net_dipole	(	const WavefunctionList &	wavefunctions,
		const crystal::CrystalDimers &	crystal_dimers
	)

determine_spinorbital_kind()

qm::SpinorbitalKind occ::driver::determine_spinorbital_kind ( const std::string &  name, int  multiplicity, MethodKind  method_kind  )

inline

geometry_optimization()

qm::Wavefunction occ::driver::geometry_optimization

(

const io::OccInput &

)

method_kind_from_string()

MethodKind occ::driver::method_kind_from_string ( const std::string &  name )

inline

single_point() [1/2]

qm::Wavefunction occ::driver::single_point

(

const io::OccInput &

)

single_point() [2/2]

qm::Wavefunction occ::driver::single_point	(	const io::OccInput &	,
		const qm::Wavefunction &
	)