occ::slater::PromoleculeDensity Class Reference

#include <promolecule.h>

Public Member Functions
	PromoleculeDensity (Eigen::Ref< const IVec >, Eigen::Ref< const FMat3N >, const InterpolatorParams &={})
	PromoleculeDensity (const occ::core::Molecule &mol, const InterpolatorParams &params={})
OCC_ALWAYS_INLINE float	operator() (const FVec3 &pos) const
OCC_ALWAYS_INLINE FVec3	gradient (const FVec3 &pos) const
OCC_ALWAYS_INLINE std::pair< float, FVec3 >	density_and_gradient (const FVec3 &pos) const
float	maximum_distance_heuristic (float value, float buffer=1.0f) const

Constructor & Destructor Documentation

PromoleculeDensity() [1/2]

occ::slater::PromoleculeDensity::PromoleculeDensity	(	Eigen::Ref< const IVec >	,
		Eigen::Ref< const FMat3N >	,
		const InterpolatorParams &	= {} )

PromoleculeDensity() [2/2]

occ::slater::PromoleculeDensity::PromoleculeDensity	(	const occ::core::Molecule &	mol,
		const InterpolatorParams &	params = {} )

Member Function Documentation

density_and_gradient()

OCC_ALWAYS_INLINE std::pair< float, FVec3 > occ::slater::PromoleculeDensity::density_and_gradient ( const FVec3 & pos ) const

inline

gradient()

OCC_ALWAYS_INLINE FVec3 occ::slater::PromoleculeDensity::gradient ( const FVec3 & pos ) const

inline

maximum_distance_heuristic()

float occ::slater::PromoleculeDensity::maximum_distance_heuristic	(	float	value,
		float	buffer = 1.0f ) const

operator()()

OCC_ALWAYS_INLINE float occ::slater::PromoleculeDensity::operator() ( const FVec3 & pos ) const

inline

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

• /home/runner/work/occ/occ/include/occ/slater/promolecule.h