occ::opt::BondCoordinate Class Reference

#include <bond_coordinate.h>

Public Types
enum class	Type { COVALENT , VDW }

Public Member Functions
	BondCoordinate (int i_in, int j_in, Type type=Type::COVALENT)
double	operator() (const occ::Mat3N &coords) const
occ::Mat3N	gradient (const occ::Mat3N &coords) const
double	hessian (const occ::Mat &rho) const
double	weight (const occ::Mat &rho) const

Public Attributes
int	i
int	j
Type	bond_type

Member Enumeration Documentation

Type

enum class occ::opt::BondCoordinate::Type

strong

Enumerator
COVALENT
VDW

Constructor & Destructor Documentation

BondCoordinate()

occ::opt::BondCoordinate::BondCoordinate	(	int	i_in,
		int	j_in,
		Type	type = Type::COVALENT
	)

Member Function Documentation

gradient()

occ::Mat3N occ::opt::BondCoordinate::gradient

(

const occ::Mat3N &

coords

)

const

hessian()

double occ::opt::BondCoordinate::hessian

(

const occ::Mat &

rho

)

const

operator()()

double occ::opt::BondCoordinate::operator()

(

const occ::Mat3N &

coords

)

const

weight()

double occ::opt::BondCoordinate::weight

(

const occ::Mat &

rho

)

const

Member Data Documentation

bond_type

Type occ::opt::BondCoordinate::bond_type

i

int occ::opt::BondCoordinate::i

j

int occ::opt::BondCoordinate::j

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The documentation for this class was generated from the following file:

• /home/runner/work/occ/occ/include/occ/opt/bond_coordinate.h