Documentation

Class which holds shell set information for screening.

Warning: This holds Q^2 values, where Q are square roots of the integral block norm

Public Types
using	norm_op_type = double(Eigen::Map< const RowMatrixXd > const &)
	type of function that computes the norm More...

Public Member Functions
	Q2Matrix ()=default

	Q2Matrix (Q2Matrix const &)=default

	Q2Matrix (Q2Matrix &&)=default

Q2Matrix &	operator= (Q2Matrix const &)=default

Q2Matrix &	operator= (Q2Matrix &&)=default

RowMatrixXd const &	Q2 () const

RowMatrixXd const	Q2_cluster () const

const std::shared_ptr< const Basis > &	basis0 () const

const std::shared_ptr< const Basis > &	basis1 () const

const libint2::Operator &	oper_type () const

norm_op_type *	norm_op () const

madness::World &	world () const

template<typename E >
	Q2Matrix (madness::World &world, E const &eng, Basis const &bs, norm_op_type norm_op=detail::l2_norm)

template<typename E >
	Q2Matrix (madness::World &world, E const &eng, Basis const &bs0, Basis const &bs1, norm_op_type norm_op=detail::inf_norm)

double	operator() () const

double	operator() (int64_t a) const

double	operator() (int64_t a, int64_t b) const

double	max () const
	same as operator()() More...

double	max_in_row (int64_t sh_a) const

double	value (int64_t sh_a, int64_t sh_b) const

double	max_cluster () const

double	max_in_row_cluster (int64_t cl_a) const

double	value_cluster (int64_t cl_a, int64_t cl_b) const

bool	is_aux_Q () const
	Return whether this Q is for an auxiliary basis, i.e. is a vector. More...

int64_t	f2s (size_t basis_idx, int64_t bf) const

Member Typedef Documentation

◆ norm_op_type

using mpqc::lcao::gaussian::Q2Matrix::norm_op_type = double(Eigen::Map<const RowMatrixXd> const &)

type of function that computes the norm

Constructor & Destructor Documentation

◆ Q2Matrix() [1/5]

mpqc::lcao::gaussian::Q2Matrix::Q2Matrix ( )

default

◆ Q2Matrix() [2/5]

mpqc::lcao::gaussian::Q2Matrix::Q2Matrix ( Q2Matrix const & )

default

◆ Q2Matrix() [3/5]

mpqc::lcao::gaussian::Q2Matrix::Q2Matrix ( Q2Matrix && )

default

◆ Q2Matrix() [4/5]

template<typename E >

mpqc::lcao::gaussian::Q2Matrix::Q2Matrix	(	madness::World &	world,
		E const &	eng,
		Basis const &	bs,
		norm_op_type	norm_op = `detail::l2_norm`
	)

inline

Constructs Q2Matrix for the case of screening integrals over shells, e.g. integrals of type (a|Op|b)

Parameters

world	is a reference to the madness world to compute the Q matrix construction tasks
eng	is an integral engine pool used to compute the integral estimates
bs	is a Basis object
norm_func	is a function that computes the sqrt(norm(quartet)) of the integrals with signature norm_op_type

◆ Q2Matrix() [5/5]

template<typename E >

mpqc::lcao::gaussian::Q2Matrix::Q2Matrix	(	madness::World &	world,
		E const &	eng,
		Basis const &	bs0,
		Basis const &	bs1,
		norm_op_type	norm_op = `detail::inf_norm`
	)

inline

Constructs Q2Matrix for the case of screening integrals over shell-pairs, e.g. integrals of type (ab|Op|cd)

Parameters

world	is a reference to the madness world to compute the Q matrix construction tasks
eng	is an integral engine pool used to compute the integral estimates
bs0	is a Basis object composed of shells that appear first in shell pairs
bs1	is a Basis object composed of shells that appear second in shell pairs
norm_func	is a function that computes the sqrt(norm(quartet)) of the integrals with signature double (Eigen::Map<const RowMatrixXd> const &)

Member Function Documentation

◆ basis0()

const std::shared_ptr<const Basis>& mpqc::lcao::gaussian::Q2Matrix::basis0 ( ) const

inline

Returns: the first basis set

◆ basis1()

const std::shared_ptr<const Basis>& mpqc::lcao::gaussian::Q2Matrix::basis1 ( ) const

inline

Returns: the second basis set (nullptr, if not given)

◆ f2s()

int64_t mpqc::lcao::gaussian::Q2Matrix::f2s	(	size_t	basis_idx,
		int64_t	bf
	)		const

Maps basis function bf in basis basis_idx to the shell index

Parameters

[in]	basis_idx	0 or 1
[in]	bf	the basis function index, must be the first index in the shell

Returns: the shell index

◆ is_aux_Q()

bool mpqc::lcao::gaussian::Q2Matrix::is_aux_Q ( ) const

Return whether this Q is for an auxiliary basis, i.e. is a vector.

◆ max()

double mpqc::lcao::gaussian::Q2Matrix::max ( ) const

same as operator()()

◆ max_cluster()

double mpqc::lcao::gaussian::Q2Matrix::max_cluster ( ) const

Returns: the largest value in any row of Q2_cluster

◆ max_in_row()

double mpqc::lcao::gaussian::Q2Matrix::max_in_row ( int64_t sh_a ) const

Parameters

[in] sh_a the shell index

Returns: the largest value in the row of Q corresponding to sh_a

◆ max_in_row_cluster()

double mpqc::lcao::gaussian::Q2Matrix::max_in_row_cluster ( int64_t cl_a ) const

Parameters

[in] cl_a the cluster index

Returns: the largest value in the row of Q2_cluster corresponding to cl_a

◆ norm_op()

norm_op_type* mpqc::lcao::gaussian::Q2Matrix::norm_op ( ) const

inline

Returns: pointer to the norm op function

◆ oper_type()

const libint2::Operator& mpqc::lcao::gaussian::Q2Matrix::oper_type ( ) const

inline

Returns: the operator type

◆ operator()() [1/3]

double mpqc::lcao::gaussian::Q2Matrix::operator() ( ) const

Returns: the largest value in Q

◆ operator()() [2/3]

double mpqc::lcao::gaussian::Q2Matrix::operator() ( int64_t a ) const

Parameters

[in] a the basis function index, must be the first function in its shell

Returns: the largest value in the row of Q corresponding to a

◆ operator()() [3/3]

double mpqc::lcao::gaussian::Q2Matrix::operator()	(	int64_t	a,
		int64_t	b
	)		const

Parameters

[in]	a	the basis function index, must be the first function in its shell
[in]	b	the basis function index, must be the first function in its shell

Returns: the value of Q for {a,b}

◆ operator=() [1/2]

Q2Matrix& mpqc::lcao::gaussian::Q2Matrix::operator= ( Q2Matrix && )

default

◆ operator=() [2/2]

Q2Matrix& mpqc::lcao::gaussian::Q2Matrix::operator= ( Q2Matrix const & )

default

◆ Q2()

RowMatrixXd const& mpqc::lcao::gaussian::Q2Matrix::Q2 ( ) const

inline

◆ Q2_cluster()

RowMatrixXd const mpqc::lcao::gaussian::Q2Matrix::Q2_cluster ( ) const

inline

◆ value()

double mpqc::lcao::gaussian::Q2Matrix::value	(	int64_t	sh_a,
		int64_t	sh_b
	)		const

Parameters

[in]	sh_a	the shell index
[in]	sh_b	the shell index

Returns: the value of Q for {sh_a,sh_b}

◆ value_cluster()

double mpqc::lcao::gaussian::Q2Matrix::value_cluster	(	int64_t	cl_a,
		int64_t	cl_b
	)		const

Parameters

[in]	cl_a	the cluster index
[in]	cl_b	the cluster index

Returns: the value of Q2_cluster for {cl_a,cl_b}

◆ world()

madness::World& mpqc::lcao::gaussian::Q2Matrix::world ( ) const

inline

Returns: the World object with which this was initialized, or the default world

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

mpqc/chemistry/qc/lcao/integrals/screening/schwarz.h
mpqc/chemistry/qc/lcao/integrals/screening/schwarz.cpp

Documentation

Public Types

Public Member Functions

Member Typedef Documentation

◆ norm_op_type

Constructor & Destructor Documentation

◆ Q2Matrix() [1/5]

◆ Q2Matrix() [2/5]

◆ Q2Matrix() [3/5]

◆ Q2Matrix() [4/5]

◆ Q2Matrix() [5/5]

Member Function Documentation

◆ basis0()

◆ basis1()

◆ f2s()

◆ is_aux_Q()

◆ max()

◆ max_cluster()

◆ max_in_row()

◆ max_in_row_cluster()

◆ norm_op()

◆ oper_type()

◆ operator()() [1/3]

◆ operator()() [2/3]

◆ operator()() [3/3]

◆ operator=() [1/2]

◆ operator=() [2/2]

◆ Q2()

◆ Q2_cluster()

◆ value()

◆ value_cluster()

◆ world()