mpqc::lcao::DecoratedOrbitalSpace< Array, OrbitalAttribute, AttributeTag >::Provider Class Reference

Documentation

template<typename Array, typename OrbitalAttribute, typename AttributeTag = std::true_type>
class mpqc::lcao::DecoratedOrbitalSpace< Array, OrbitalAttribute, AttributeTag >::Provider

every class that can provide DecoratedOrbitalSpace will publicly inherit from DecoratedOrbitalSpace::Provider

See also

Provides

Public Member Functions
virtual bool	can_evaluate (DecoratedOrbitalSpace *space=nullptr)=0
virtual void	evaluate (DecoratedOrbitalSpace *space, double target_precision=0, std::size_t target_lcao_blocksize=default_lcao_blocksize)=0
	computes an DecoratedOrbitalSpace and assigns to *space More...

Static Public Attributes
static constexpr const std::size_t	default_lcao_blocksize

Member Function Documentation

can_evaluate()

template<typename Array , typename OrbitalAttribute , typename AttributeTag = std::true_type>

virtual bool mpqc::lcao::DecoratedOrbitalSpace< Array, OrbitalAttribute, AttributeTag >::Provider::can_evaluate ( DecoratedOrbitalSpace *  space = nullptr )

pure virtual

Returns

true if DecoratedOrbitalSpace can be computed.

evaluate()

template<typename Array , typename OrbitalAttribute , typename AttributeTag = std::true_type>

virtual void mpqc::lcao::DecoratedOrbitalSpace< Array, OrbitalAttribute, AttributeTag >::Provider::evaluate ( DecoratedOrbitalSpace *  space, double  target_precision = 0, std::size_t  target_lcao_blocksize = default_lcao_blocksize  )

pure virtual

computes an DecoratedOrbitalSpace and assigns to *space

Parameters

space	pointer to the DecoratedOrbitalSpace 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.

Member Data Documentation

default_lcao_blocksize

template<typename Array , typename OrbitalAttribute , typename AttributeTag = std::true_type>

constexpr const std::size_t mpqc::lcao::DecoratedOrbitalSpace< Array, OrbitalAttribute, AttributeTag >::Provider::default_lcao_blocksize

staticconstexpr

Initial value:

=
        OrbitalSpace<Array>::Provider::default_lcao_blocksize

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

• mpqc/chemistry/qc/lcao/expression/orbital_space.h