occ::driver Namespace Reference

Classes
struct	AssignedEnergy
class	CEModelCrystalGrowthCalculator
class	CrystalGrowthCalculator
struct	CrystalGrowthCalculatorOptions
struct	DMAConfig
class	DMADriver
class	DummyCrystalGrowthCalculator
struct	VibrationalAnalysisConfig
	Configuration options for vibrational frequency analysis. More...
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 , MP2 }

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 &config)
	Perform geometry optimization.
std::pair< qm::Wavefunction, core::VibrationalModes >	geometry_optimization_with_frequencies (const io::OccInput &config, bool run_frequencies=true)
	Perform geometry optimization with optional vibrational analysis.
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 &)
core::VibrationalModes	vibrational_analysis (const io::OccInput &config, const qm::Wavefunction &wfn, const VibrationalAnalysisConfig &vib_config={})
	Perform vibrational frequency analysis on an optimized geometry.
core::VibrationalModes	vibrational_analysis (const io::OccInput &config, const qm::Wavefunction &wfn)
	Convenience function for standard frequency analysis.

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
MP2

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 &

config

)

Perform geometry optimization.

Parameters

config

Input configuration

Returns

Optimized wavefunction

geometry_optimization_with_frequencies()

std::pair< qm::Wavefunction, core::VibrationalModes > occ::driver::geometry_optimization_with_frequencies	(	const io::OccInput &	config,
		bool	run_frequencies = true
	)

Perform geometry optimization with optional vibrational analysis.

Parameters

config	Input configuration
run_frequencies	If true, compute vibrational frequencies after optimization

Returns

Pair of optimized wavefunction and vibrational modes (empty if not computed)

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 &
	)

vibrational_analysis() [1/2]

core::VibrationalModes occ::driver::vibrational_analysis	(	const io::OccInput &	config,
		const qm::Wavefunction &	wfn
	)

Convenience function for standard frequency analysis.

Uses default settings optimized for most common use cases:

• Finite differences with acoustic sum rule
• Step size: 0.005 Bohr
• No projection of translational/rotational modes

Parameters

config	Input configuration from OCC input file
wfn	Converged wavefunction from optimization or single point

Returns

VibrationalModes Complete vibrational analysis results

vibrational_analysis() [2/2]

core::VibrationalModes occ::driver::vibrational_analysis	(	const io::OccInput &	config,
		const qm::Wavefunction &	wfn,
		const VibrationalAnalysisConfig &	vib_config = {}
	)

Perform vibrational frequency analysis on an optimized geometry.

This function computes the molecular Hessian using finite differences and performs normal mode analysis to obtain vibrational frequencies. It can be called after geometry optimization to characterize the stationary point.

Parameters

config	Input configuration from OCC input file
wfn	Converged wavefunction from optimization or single point
vib_config	Configuration options for vibrational analysis

Returns

VibrationalModes Complete vibrational analysis results