mpqc::pbc::detail::BasisPairInfo Class Reference

Documentation

Class to hold information for basis shell pairs, including total number of shell pairs, extents (radii) and centers of shell pairs, etc.

Public Types
using	Shell = ::mpqc::lcao::gaussian::Shell
using	Basis = ::mpqc::lcao::gaussian::Basis
using	shellpair_list_t = std::vector< std::vector< size_t > >

Public Member Functions
	BasisPairInfo ()=delete
	BasisPairInfo (std::shared_ptr< const Basis > bs0, std::shared_ptr< const Basis > bs1, const shellpair_list_t &significant_shell_pairs, const double thresh=1.0e-6, const double small_extent=0.01)
	This constructs BasisPairInfo between two basis sets. More...
double	extent (int64_t ij) const
	This returns the extent (radius) of a pair of shells (shell i and shell j) More...
Vector3d	center (int64_t ij) const
	This returns the weighted center of a pair of shells (shell i and shell j) More...
size_t	npairs () const
	This returns the total number of shell pairs. More...
double	max_distance_to (const Vector3d &ref_point)
	This computes maximum distance between ref_point and all charge centers comprising the product density. More...

Member Typedef Documentation

Basis

using mpqc::pbc::detail::BasisPairInfo::Basis = ::mpqc::lcao::gaussian::Basis

Shell

using mpqc::pbc::detail::BasisPairInfo::Shell = ::mpqc::lcao::gaussian::Shell

shellpair_list_t

using mpqc::pbc::detail::BasisPairInfo::shellpair_list_t = std::vector<std::vector<size_t> >

Constructor & Destructor Documentation

BasisPairInfo() [1/2]

mpqc::pbc::detail::BasisPairInfo::BasisPairInfo ( )

delete

BasisPairInfo() [2/2]

mpqc::pbc::detail::BasisPairInfo::BasisPairInfo	(	std::shared_ptr< const Basis >	bs0,
		std::shared_ptr< const Basis >	bs1,
		const shellpair_list_t &	significant_shell_pairs,
		const double	thresh = 1.0e-6,
		const double	small_extent = 0.01
	)

This constructs BasisPairInfo between two basis sets.

Parameters

bs0	first basis set
bs1	second basis set
thresh	threshold of the first-order multipole expansion error
small_extent	a small value that is used when no real solution exists for any shell pair

Member Function Documentation

center()

Vector3d mpqc::pbc::detail::BasisPairInfo::center

(

int64_t

ij

)

const

This returns the weighted center of a pair of shells (shell i and shell j)

Parameters

ij	the ordinal index of the shell pair (i, j)

Returns

the weighted center

extent()

double mpqc::pbc::detail::BasisPairInfo::extent

(

int64_t

ij

)

const

This returns the extent (radius) of a pair of shells (shell i and shell j)

Parameters

ij	the ordinal index of the shell pair (i, j)

Returns

the extent (radius)

max_distance_to()

double mpqc::pbc::detail::BasisPairInfo::max_distance_to

(

const Vector3d &

ref_point

)

This computes maximum distance between ref_point and all charge centers comprising the product density.

npairs()

size_t mpqc::pbc::detail::BasisPairInfo::npairs ( ) const

inline

This returns the total number of shell pairs.

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

• mpqc/chemistry/qc/lcao/scf/pbc/ma.h
• mpqc/chemistry/qc/lcao/scf/pbc/ma.cpp