occ::opt Namespace Reference

Classes
class	AngleCoordinate
struct	BernyOptimizer
	Berny geometry optimizer implementing the Berny algorithm. More...
class	BondCoordinate
struct	ConvergenceCriteria
struct	ConvergenceInfo
class	DihedralCoordinate
class	InternalCoordinates
struct	OptimizationState
struct	OptPoint
struct	SpeciesData

Functions
Mat3N	transform_step_to_cartesian (const Vec &internal_step, const InternalCoordinates &coords, const Mat3N &positions, const Mat &B_inv)
std::pair< Vec, Mat3N >	update_geometry (const Vec &current_q, const Vec &internal_step, const InternalCoordinates &coords, const Mat3N &positions, const Mat &B_inv)
std::pair< double, double >	fit_cubic (double y0, double y1, double g0, double g1)
	Perform cubic polynomial fitting for linear search.
std::pair< double, double >	fit_quartic (double y0, double y1, double g0, double g1)
	Perform quartic polynomial fitting for linear search.
std::pair< double, double >	linear_search (double E0, double E1, double g0, double g1)
	Perform linear search between two points using polynomial interpolation.
ConvergenceInfo	check_convergence (const Vec &gradient, const Vec &step, double energy_change, const ConvergenceCriteria &criteria)
ConvergenceInfo	check_convergence (const Vec &gradient, const Vec &step, const ConvergenceCriteria &criteria)
Mat	pseudoinverse (Eigen::Ref< const Mat > A)
float	get_covalent_radius (int atomic_number)
float	get_vdw_radius (int atomic_number)

Variables
constexpr size_t	SPECIES_COUNT = sizeof(SPECIES_DATA) / sizeof(SpeciesData)

Function Documentation

check_convergence() [1/2]

ConvergenceInfo occ::opt::check_convergence ( const Vec &  gradient, const Vec &  step, const ConvergenceCriteria &  criteria  )

inline

check_convergence() [2/2]

ConvergenceInfo occ::opt::check_convergence ( const Vec &  gradient, const Vec &  step, double  energy_change, const ConvergenceCriteria &  criteria  )

inline

fit_cubic()

std::pair< double, double > occ::opt::fit_cubic	(	double	y0,
		double	y1,
		double	g0,
		double	g1
	)

Perform cubic polynomial fitting for linear search.

Fits a cubic polynomial through two points with known function values and derivatives, then finds the minimum of the polynomial.

Parameters

y0	Function value at x=0
y1	Function value at x=1
g0	Derivative at x=0
g1	Derivative at x=1

Returns

Pair of (x_min, y_min) where the cubic has its minimum, or (NaN, NaN) if no valid minimum exists in [0,1]

fit_quartic()

std::pair< double, double > occ::opt::fit_quartic	(	double	y0,
		double	y1,
		double	g0,
		double	g1
	)

Perform quartic polynomial fitting for linear search.

Fits a quartic polynomial through two points with known function values and derivatives, then finds the minimum of the polynomial.

Parameters

y0	Function value at x=0
y1	Function value at x=1
g0	Derivative at x=0
g1	Derivative at x=1

Returns

Pair of (x_min, y_min) where the quartic has its minimum, or (NaN, NaN) if no valid minimum exists

get_covalent_radius()

float occ::opt::get_covalent_radius ( int  atomic_number )

inline

get_vdw_radius()

float occ::opt::get_vdw_radius ( int  atomic_number )

inline

linear_search()

std::pair< double, double > occ::opt::linear_search	(	double	E0,
		double	E1,
		double	g0,
		double	g1
	)

Perform linear search between two points using polynomial interpolation.

This implements a linear search algorithm, which attempts quartic interpolation first, falls back to cubic if quartic fails, and finally uses simple selection if both polynomial fits fail.

Parameters

E0	Energy at current point
E1	Energy at best point
g0	Directional derivative at current point
g1	Directional derivative at best point

Returns

Pair of (t, E) where t is the interpolation parameter [0,1] and E is the interpolated energy

pseudoinverse()

Mat occ::opt::pseudoinverse

(

Eigen::Ref< const Mat >

A

)

transform_step_to_cartesian()

Mat3N occ::opt::transform_step_to_cartesian	(	const Vec &	internal_step,
		const InternalCoordinates &	coords,
		const Mat3N &	positions,
		const Mat &	B_inv
	)

update_geometry()

std::pair< Vec, Mat3N > occ::opt::update_geometry	(	const Vec &	current_q,
		const Vec &	internal_step,
		const InternalCoordinates &	coords,
		const Mat3N &	positions,
		const Mat &	B_inv
	)

Variable Documentation

SPECIES_COUNT

constexpr size_t occ::opt::SPECIES_COUNT = sizeof(SPECIES_DATA) / sizeof(SpeciesData)

constexpr