Namespaces
	detail

	tasks

Classes
class	MatrixGetter

class	MP2Solver
	The PNO MP2 energy solver. More...

class	Pair

class	PNOBuilder

struct	PNODataTile

Typedefs
using	SparseMap = RowMatrix< int >

template<int N>
using	IdxHash = mpqc::utility::hash

template<int N, typename T >
using	IdxMap = std::unordered_map< std::array< int, N >, T, IdxHash< N > >

template<typename Tile , typename Policy >
using	Array = TA::DistArray< Tile, Policy >

template<typename Tile , typename Policy >
using	ArrayVec = TA::DistArrayVector< Tile, Policy >

Functions
template<typename DirectArray , typename Tile , typename Policy >
TA::DistArray< Tile, Policy >	EToZir (DirectArray const &E, TA::DistArray< Tile, Policy > const &Ci, SparseMap const &IX, SparseMap const &IR)
	Screen the construction of (X \| i μ) using the maps IX and IR. More...

template<typename Tile , typename Policy >
void	ZirToZia (TA::DistArray< Tile, Policy > &Zir, TA::DistArray< Tile, Policy > const &P, SparseMap const &IX, SparseMap const &IA)
	Screen the construction of (X \| i a) using the sparse maps IX and IA. More...

template<typename Tile , typename Policy >
TA::DistArray< Tile, Policy >	Zia (gaussian::AOFactory< Tile, Policy > &aof, TA::DistArray< Tile, Policy > const &Ci, TA::DistArray< Tile, Policy > const &P, SparseMap const &IX, SparseMap const &IA, SparseMap const &IJ, bool fastE, bool fastZir, bool fastZia, double tcutRS, double tcutScreen, bool diagonalIJ=false)
	Function that take LMOs, the PAO projector and a AOFactory and will apply various screening of the three center (X \| i a) build. More...

template<typename Tile , typename Policy >
RowMatrixXd	orbital_pair_domain_G (TA::DistArray< Tile, Policy > const &G, SparseMap const &ij_ab, int i, int j, int pair_ord)

template<typename Tile , typename Policy >
RowMatrixXd	orbital_pair_domain_matrix (TA::DistArray< Tile, Policy > const &M, SparseMap const &ij_mn, int pair_ord_m, int pair_ord_n)

template<typename Tile , typename Policy >
RowMatrixXd	orbital_domain_three_center (TA::DistArray< Tile, Policy > const &E, SparseMap const &om, SparseMap const &on, int orb)

template<typename Tile , typename Policy >
RowMatrixXd	orbital_domain_matrix (TA::DistArray< Tile, Policy > const &M, SparseMap const &om, SparseMap const &on, std::vector< int > const &orbs)

template<typename Tile , typename Policy >
RowMatrixXd	orbital_domain_row (TA::DistArray< Tile, Policy > const &M, SparseMap const &on, int orb)

void	d_gemm (char Atrans, char Btrans, RowMatrixXd const &A, RowMatrixXd const &B, RowMatrixXd &C, double alpha, double beta)
	weird name to avoid dgemm macro defined by MKL in MKL_DIRECT_CALL mode More...

void	d_gemm (char Atrans, char Btrans, RowMatrixXd const &A, double const *B, long ncols, RowMatrixXd &C, double alpha, double beta)
	weird name to avoid dgemm macro defined by MKL in MKL_DIRECT_CALL mode More...

std::pair< RowMatrixXd, VectorD >	SymmEVD (RowMatrixXd &A)

RowMatrixXd	llt_solve (RowMatrixXd &A, RowMatrixXd const &B)

RowMatrixXd	AT_B_C (RowMatrixXd const &A, RowMatrixXd const &B, RowMatrixXd const &C)

RowMatrixXd	AT_x_B (RowMatrixXd const &A, RowMatrixXd const &B)

RowMatrixXd	A_x_BT (RowMatrixXd const &A, RowMatrixXd const &B)

RowMatrixXd	A_x_B (RowMatrixXd const &A, RowMatrixXd const &B)

RowMatrixXd	A_x_B (RowMatrixXd const &A, TA::Tensor< double > const &B)

std::pair< RowMatrixXd, Eigen::VectorXd >	semi_canonicalize (RowMatrixXd &F)

std::pair< RowMatrixXd, Eigen::VectorXd >	general_semi_canonicalize (RowMatrixXd const &F, RowMatrixXd &S, double sc_thresh)

template<typename Tile , typename Policy >
std::pair< SparseMap, SparseMap >	iX_and_ipao (TA::DistArray< Tile, Policy > const &Clmo, TA::DistArray< Tile, Policy > const &Sao, double iX_thresh, double imu_thresh)

Variables
mpqc::detail::ForceLink< CCSD_PNO< TA::TensorD, TA::SparsePolicy > >	fl1

Typedef Documentation

◆ Array

template<typename Tile , typename Policy >

using mpqc::lcao::pno::Array = typedef TA::DistArray<Tile, Policy>

◆ ArrayVec

template<typename Tile , typename Policy >

using mpqc::lcao::pno::ArrayVec = typedef TA::DistArrayVector<Tile, Policy>

◆ IdxHash

template<int N>

using mpqc::lcao::pno::IdxHash = typedef mpqc::utility::hash

◆ IdxMap

template<int N, typename T >

using mpqc::lcao::pno::IdxMap = typedef std::unordered_map<std::array<int, N>, T, IdxHash<N> >

◆ SparseMap

using mpqc::lcao::pno::SparseMap = typedef RowMatrix<int>

Function Documentation

◆ A_x_B() [1/2]

RowMatrixXd mpqc::lcao::pno::A_x_B	(	RowMatrixXd const &	A,
		RowMatrixXd const &	B
	)

inline

◆ A_x_B() [2/2]

RowMatrixXd mpqc::lcao::pno::A_x_B	(	RowMatrixXd const &	A,
		TA::Tensor< double > const &	B
	)

inline

◆ A_x_BT()

RowMatrixXd mpqc::lcao::pno::A_x_BT	(	RowMatrixXd const &	A,
		RowMatrixXd const &	B
	)

inline

◆ AT_B_C()

RowMatrixXd mpqc::lcao::pno::AT_B_C	(	RowMatrixXd const &	A,
		RowMatrixXd const &	B,
		RowMatrixXd const &	C
	)

inline

◆ AT_x_B()

RowMatrixXd mpqc::lcao::pno::AT_x_B	(	RowMatrixXd const &	A,
		RowMatrixXd const &	B
	)

inline

◆ d_gemm() [1/2]

void mpqc::lcao::pno::d_gemm	(	char	Atrans,
		char	Btrans,
		RowMatrixXd const &	A,
		double const *	B,
		long	ncols,
		RowMatrixXd &	C,
		double	alpha,
		double	beta
	)

weird name to avoid dgemm macro defined by MKL in MKL_DIRECT_CALL mode

◆ d_gemm() [2/2]

void mpqc::lcao::pno::d_gemm	(	char	Atrans,
		char	Btrans,
		RowMatrixXd const &	A,
		RowMatrixXd const &	B,
		RowMatrixXd &	C,
		double	alpha,
		double	beta
	)

weird name to avoid dgemm macro defined by MKL in MKL_DIRECT_CALL mode

◆ EToZir()

template<typename DirectArray , typename Tile , typename Policy >

TA::DistArray<Tile, Policy> mpqc::lcao::pno::EToZir	(	DirectArray const &	E,
		TA::DistArray< Tile, Policy > const &	Ci,
		SparseMap const &	IX,
		SparseMap const &	IR
	)

Screen the construction of (X | i μ) using the maps IX and IR.

◆ general_semi_canonicalize()

std::pair<RowMatrixXd, Eigen::VectorXd> mpqc::lcao::pno::general_semi_canonicalize	(	RowMatrixXd const &	F,
		RowMatrixXd &	S,
		double	sc_thresh
	)

inline

◆ iX_and_ipao()

template<typename Tile , typename Policy >

std::pair<SparseMap, SparseMap> mpqc::lcao::pno::iX_and_ipao	(	TA::DistArray< Tile, Policy > const &	Clmo,
		TA::DistArray< Tile, Policy > const &	Sao,
		double	iX_thresh,
		double	imu_thresh
	)

◆ llt_solve()

RowMatrixXd mpqc::lcao::pno::llt_solve	(	RowMatrixXd &	A,
		RowMatrixXd const &	B
	)

Solves AX = B, where A is symm posdef matrix

Parameters

[in,out]	A	In: matrix whose lower triangle specifies the symmetric input matrix; Out: A is in a valid but not defined state
[in]	B	the right-hand side matrix

Returns: X the solution matrix

◆ orbital_domain_matrix()

template<typename Tile , typename Policy >

RowMatrixXd mpqc::lcao::pno::orbital_domain_matrix	(	TA::DistArray< Tile, Policy > const &	M,
		SparseMap const &	om,
		SparseMap const &	on,
		std::vector< int > const &	orbs
	)

◆ orbital_domain_row()

template<typename Tile , typename Policy >

RowMatrixXd mpqc::lcao::pno::orbital_domain_row	(	TA::DistArray< Tile, Policy > const &	M,
		SparseMap const &	on,
		int	orb
	)

◆ orbital_domain_three_center()

template<typename Tile , typename Policy >

RowMatrixXd mpqc::lcao::pno::orbital_domain_three_center	(	TA::DistArray< Tile, Policy > const &	E,
		SparseMap const &	om,
		SparseMap const &	on,
		int	orb
	)

◆ orbital_pair_domain_G()

template<typename Tile , typename Policy >

RowMatrixXd mpqc::lcao::pno::orbital_pair_domain_G	(	TA::DistArray< Tile, Policy > const &	G,
		SparseMap const &	ij_ab,
		int	i,
		int	j,
		int	pair_ord
	)

◆ orbital_pair_domain_matrix()

template<typename Tile , typename Policy >

RowMatrixXd mpqc::lcao::pno::orbital_pair_domain_matrix	(	TA::DistArray< Tile, Policy > const &	M,
		SparseMap const &	ij_mn,
		int	pair_ord_m,
		int	pair_ord_n
	)

◆ semi_canonicalize()

std::pair<RowMatrixXd, Eigen::VectorXd> mpqc::lcao::pno::semi_canonicalize ( RowMatrixXd & F )

inline

◆ SymmEVD()

std::pair< RowMatrixXd, VectorD > mpqc::lcao::pno::SymmEVD ( RowMatrixXd & A )

Computes the eigenvectors and eigenvalues of a symmetric matrix

Parameters

[in,out] A In: matrix whose lower triangle specifies the symmetric input matrix; Out: A is in a valid but not defined state

Returns: eigenvectors and eigenvalues of the symmetric matric specified by the lower triangle of A

Note: If NDEBUG is defined, this uses dsyevr, otherwise uses dsyev to avoid floating-point exception issues

◆ Zia()

template<typename Tile , typename Policy >

TA::DistArray<Tile, Policy> mpqc::lcao::pno::Zia	(	gaussian::AOFactory< Tile, Policy > &	aof,
		TA::DistArray< Tile, Policy > const &	Ci,
		TA::DistArray< Tile, Policy > const &	P,
		SparseMap const &	IX,
		SparseMap const &	IA,
		SparseMap const &	IJ,
		bool	fastE,
		bool	fastZir,
		bool	fastZia,
		double	tcutRS,
		double	tcutScreen,
		bool	diagonalIJ = `false`
	)

Function that take LMOs, the PAO projector and a AOFactory and will apply various screening of the three center (X | i a) build.

Parameters

	aof	is an AO factory
	Ci	the localized occupied orbitals (already truncated by tC)
	P	is the PAO projector
	IX	is a sparse map connecting (I -> X) the occupied orbital blocks with the their important auxiliary basis set blocks
	IA	is the map of orbital specific PAO domains
	IJ	is the important pair map.
[in]	fastE	if true, utilize the maps to reduce the number of computed (X \| μ ν) integrals
[in]	fastZir	if true, a priori reduce the number of target (X \| i μ) = (X \| μ ν) * Ci(ν,i)
[in]	fastZia	governs if we attempt to set the shape on the (X \| i a) = (X \| i μ) * P(μ,a)
[in]	tcutRS	builds a map RS connecting (μ -> ν)
[in]	tcutScreen	is the screening threshold for the Schwarz Screener in the AO integrals, it is only used if FastE is true
[in]	diagonalIJ	if this is true then we don't form unions for IX and IA, this is useful because in the initial OSV construction we don't actually need unions

Note: when none of the fast options are set this will compute just like the AO factory would. This is nice for timing and debugging purposes

◆ ZirToZia()

template<typename Tile , typename Policy >

void mpqc::lcao::pno::ZirToZia	(	TA::DistArray< Tile, Policy > &	Zir,
		TA::DistArray< Tile, Policy > const &	P,
		SparseMap const &	IX,
		SparseMap const &	IA
	)

Screen the construction of (X | i a) using the sparse maps IX and IA.

Variable Documentation

◆ fl1

mpqc::detail::ForceLink<CCSD_PNO<TA::TensorD, TA::SparsePolicy> > mpqc::lcao::pno::fl1

Namespaces

Classes

Typedefs

Functions

Variables

Typedef Documentation

◆ Array

◆ ArrayVec

◆ IdxHash

◆ IdxMap

◆ SparseMap

Function Documentation

◆ A_x_B() [1/2]

◆ A_x_B() [2/2]

◆ A_x_BT()

◆ AT_B_C()

◆ AT_x_B()

◆ d_gemm() [1/2]

◆ d_gemm() [2/2]

◆ EToZir()

◆ general_semi_canonicalize()

◆ iX_and_ipao()

◆ llt_solve()

◆ orbital_domain_matrix()

◆ orbital_domain_row()

◆ orbital_domain_three_center()

◆ orbital_pair_domain_G()

◆ orbital_pair_domain_matrix()

◆ semi_canonicalize()

◆ SymmEVD()

◆ Zia()

◆ ZirToZia()

Variable Documentation

◆ fl1