votca 2025.1-dev
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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:
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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()

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 314 of file libint2_calls.cc.

◆ ComputeSchwarzShells()

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

Definition at line 273 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.

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