Documentation

every class that can provide OrbitalSpace (e.g. RHF) will publicly inherit from OrbitalSpace::Provider

Public Member Functions
virtual bool	can_evaluate (OrbitalSpace *ospace=nullptr)=0

virtual void	evaluate (OrbitalSpace *ospace, double target_precision=0, std::size_t target_lcao_blocksize=default_lcao_blocksize)=0
	computes an OrbitalSpace and assigns to `*ospace` More...

Static Public Attributes
static constexpr const std::size_t	default_lcao_blocksize = 20

Member Function Documentation

template<typename Array >

virtual bool mpqc::lcao::OrbitalSpace< Array >::Provider::can_evaluate ( OrbitalSpace * ospace = nullptr )

pure virtual

template<typename Array >

virtual void mpqc::lcao::OrbitalSpace< Array >::Provider::evaluate	(	OrbitalSpace *	ospace,
		double	target_precision = `0`,
		std::size_t	target_lcao_blocksize = `default_lcao_blocksize`
	)

pure virtual

computes an OrbitalSpace and assigns to *ospace

Parameters

ospace	pointer to the OrbitalSpace object that will contain the result
target_precision	optional precision parameter, its use depends on the type of Provider (some Providers will ignore it, some will use as the guidance on the precision of the energy, etc.)
target_lcao_blocksize	optional parameter to determine the average blocksize of the LCAO dimension (blocking of the AO dimension is determined by the clustering of the Molecule). May be ignored, hence it is recommended to reblock the coefficients as needed.

template<typename Array >

constexpr const std::size_t mpqc::lcao::OrbitalSpace< Array >::Provider::default_lcao_blocksize = 20

staticconstexpr

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