votca::xtp::ERIs Class Reference

Takes a density matrix and and an auxiliary basis set and calculates the electron repulsion integrals. More...

#include <ERIs.h>

Collaboration diagram for votca::xtp::ERIs:

Public Member Functions
void	Initialize (const AOBasis &dftbasis, const AOBasis &auxbasis)
void	Initialize_4c (const AOBasis &dftbasis)
Eigen::MatrixXd	CalculateERIs_3c (const Eigen::MatrixXd &DMAT) const
std::array< Eigen::MatrixXd, 2 >	CalculateERIs_EXX_3c (const Eigen::MatrixXd &occMos, const Eigen::MatrixXd &DMAT) const
Eigen::MatrixXd	CalculateERIs_4c (const Eigen::MatrixXd &DMAT, double error) const
std::array< Eigen::MatrixXd, 2 >	CalculateERIs_EXX_4c (const Eigen::MatrixXd &DMAT, double error) const
Index	Removedfunctions () const

Static Public Member Functions
static double	CalculateEnergy (const Eigen::MatrixXd &DMAT, const Eigen::MatrixXd &matrix_operator)

Private Member Functions
Eigen::MatrixXd	CalculateEXX_dmat (const Eigen::MatrixXd &DMAT) const
Eigen::MatrixXd	CalculateEXX_mos (const Eigen::MatrixXd &occMos) const
std::vector< std::vector< libint2::ShellPair > >	ComputeShellPairData (const std::vector< libint2::Shell > &basis, const std::vector< std::vector< Index > > &shellpairs) const
Eigen::MatrixXd	ComputeSchwarzShells (const AOBasis &dftbasis) const
Eigen::MatrixXd	ComputeShellBlockNorm (const Eigen::MatrixXd &dmat) const
template<bool with_exchange>
std::array< Eigen::MatrixXd, 2 >	Compute4c (const Eigen::MatrixXd &dmat, double error) const

Private Attributes
std::vector< libint2::Shell >	basis_
std::vector< Index >	starts_
std::vector< std::vector< Index > >	shellpairs_
std::vector< std::vector< libint2::ShellPair > >	shellpairdata_
Index	maxnprim_
Index	maxL_
TCMatrix_dft	threecenter_
Eigen::MatrixXd	schwarzscreen_

Detailed Description

Takes a density matrix and and an auxiliary basis set and calculates the electron repulsion integrals.

Definition at line 35 of file ERIs.h.

Member Function Documentation

CalculateEnergy()

static double votca::xtp::ERIs::CalculateEnergy ( const Eigen::MatrixXd & DMAT, const Eigen::MatrixXd & matrix_operator )

inlinestatic

Definition at line 68 of file ERIs.h.

CalculateERIs_3c()

Eigen::MatrixXd votca::xtp::ERIs::CalculateERIs_3c

(

const Eigen::MatrixXd &

DMAT

)

const

Definition at line 80 of file ERIs.cc.

CalculateERIs_4c()

Eigen::MatrixXd votca::xtp::ERIs::CalculateERIs_4c ( const Eigen::MatrixXd & DMAT, double error ) const

inline

Definition at line 56 of file ERIs.h.

CalculateERIs_EXX_3c()

std::array< Eigen::MatrixXd, 2 > votca::xtp::ERIs::CalculateERIs_EXX_3c ( const Eigen::MatrixXd & occMos, const Eigen::MatrixXd & DMAT ) const

inline

Definition at line 43 of file ERIs.h.

CalculateERIs_EXX_4c()

std::array< Eigen::MatrixXd, 2 > votca::xtp::ERIs::CalculateERIs_EXX_4c ( const Eigen::MatrixXd & DMAT, double error ) const

inline

Definition at line 61 of file ERIs.h.

CalculateEXX_dmat()

Eigen::MatrixXd votca::xtp::ERIs::CalculateEXX_dmat ( const Eigen::MatrixXd & DMAT ) const

private

Definition at line 98 of file ERIs.cc.

CalculateEXX_mos()

Eigen::MatrixXd votca::xtp::ERIs::CalculateEXX_mos ( const Eigen::MatrixXd & occMos ) const

private

Definition at line 112 of file ERIs.cc.

Compute4c()

template<bool with_exchange>

template std::array< Eigen::MatrixXd, 2 > votca::xtp::ERIs::Compute4c< false > ( const Eigen::MatrixXd & dmat, double error ) const

private

Definition at line 310 of file libint2_calls.cc.

ComputeSchwarzShells()

Eigen::MatrixXd votca::xtp::ERIs::ComputeSchwarzShells ( const AOBasis & dftbasis ) const

private

Definition at line 269 of file libint2_calls.cc.

ComputeShellBlockNorm()

Eigen::MatrixXd votca::xtp::ERIs::ComputeShellBlockNorm ( const Eigen::MatrixXd & dmat ) const

private

Definition at line 63 of file ERIs.cc.

ComputeShellPairData()

std::vector< std::vector< libint2::ShellPair > > votca::xtp::ERIs::ComputeShellPairData ( const std::vector< libint2::Shell > & basis, const std::vector< std::vector< Index > > & shellpairs ) const

private

Definition at line 46 of file ERIs.cc.

Initialize()

void votca::xtp::ERIs::Initialize	(	const AOBasis &	dftbasis,
		const AOBasis &	auxbasis )

Definition at line 27 of file ERIs.cc.

Initialize_4c()

void votca::xtp::ERIs::Initialize_4c

(

const AOBasis &

dftbasis

)

Definition at line 32 of file ERIs.cc.

Removedfunctions()

Index votca::xtp::ERIs::Removedfunctions ( ) const

inline

Definition at line 66 of file ERIs.h.

Member Data Documentation

basis_

std::vector<libint2::Shell> votca::xtp::ERIs::basis_

private

Definition at line 74 of file ERIs.h.

maxL_

Index votca::xtp::ERIs::maxL_

private

Definition at line 80 of file ERIs.h.

maxnprim_

Index votca::xtp::ERIs::maxnprim_

private

Definition at line 79 of file ERIs.h.

schwarzscreen_

Eigen::MatrixXd votca::xtp::ERIs::schwarzscreen_

private

Definition at line 98 of file ERIs.h.

shellpairdata_

std::vector<std::vector<libint2::ShellPair> > votca::xtp::ERIs::shellpairdata_

private

Definition at line 78 of file ERIs.h.

shellpairs_

std::vector<std::vector<Index> > votca::xtp::ERIs::shellpairs_

private

Definition at line 77 of file ERIs.h.

starts_

std::vector<Index> votca::xtp::ERIs::starts_

private

Definition at line 75 of file ERIs.h.

threecenter_

TCMatrix_dft votca::xtp::ERIs::threecenter_

private

Definition at line 96 of file ERIs.h.

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

• xtp/include/votca/xtp/ERIs.h
• xtp/src/libxtp/dftengine/ERIs.cc
• xtp/src/libxtp/libint2_calls.cc