votca 2025.1-dev
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votca::xtp::TCMatrix_gwbse Class Referencefinal

#include <threecenter.h>

Inheritance diagram for votca::xtp::TCMatrix_gwbse:
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Collaboration diagram for votca::xtp::TCMatrix_gwbse:
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Public Member Functions

const Eigen::MatrixXd & operator[] (Index i) const
Eigen::MatrixXd & operator[] (Index i)
Index auxsize () const
Index get_mmin () const
Index get_mmax () const
Index get_nmin () const
Index get_nmax () const
Index msize () const
Index nsize () const
void Initialize (Index basissize, Index mmin, Index mmax, Index nmin, Index nmax)
void Fill (const AOBasis &auxbasis, const AOBasis &dftbasis, const Eigen::MatrixXd &dft_orbitals)
void Rebuild ()
void MultiplyRightWithAuxMatrix (const Eigen::MatrixXd &matrix)
Public Member Functions inherited from votca::xtp::TCMatrix
virtual ~TCMatrix ()=default
Index Removedfunctions () const

Private Member Functions

void Fill3cMO (const AOBasis &auxbasis, const AOBasis &dftbasis, const Eigen::MatrixXd &dft_orbitals)

Private Attributes

std::vector< Eigen::MatrixXd > matrix_
Index mmin_
Index mmax_
Index nmin_
Index nmax_
Index ntotal_
Index mtotal_
Index auxbasissize_
const AOBasis * auxbasis_ = nullptr
const AOBasis * dftbasis_ = nullptr
const Eigen::MatrixXd * dft_orbitals_ = nullptr

Additional Inherited Members

Protected Attributes inherited from votca::xtp::TCMatrix
Index removedfunctions_ = 0
Eigen::MatrixXd inv_sqrt_

Detailed Description

Definition at line 69 of file threecenter.h.

Member Function Documentation

◆ auxsize()

Index votca::xtp::TCMatrix_gwbse::auxsize ( ) const
inline

Definition at line 77 of file threecenter.h.

◆ Fill()

void votca::xtp::TCMatrix_gwbse::Fill ( const AOBasis & auxbasis,
const AOBasis & dftbasis,
const Eigen::MatrixXd & dft_orbitals )

Definition at line 72 of file threecenter.cc.

◆ Fill3cMO()

void votca::xtp::TCMatrix_gwbse::Fill3cMO ( const AOBasis & auxbasis,
const AOBasis & dftbasis,
const Eigen::MatrixXd & dft_orbitals )
private

Definition at line 595 of file libint2_calls.cc.

◆ get_mmax()

Index votca::xtp::TCMatrix_gwbse::get_mmax ( ) const
inline

Definition at line 81 of file threecenter.h.

◆ get_mmin()

Index votca::xtp::TCMatrix_gwbse::get_mmin ( ) const
inline

Definition at line 79 of file threecenter.h.

◆ get_nmax()

Index votca::xtp::TCMatrix_gwbse::get_nmax ( ) const
inline

Definition at line 85 of file threecenter.h.

◆ get_nmin()

Index votca::xtp::TCMatrix_gwbse::get_nmin ( ) const
inline

Definition at line 83 of file threecenter.h.

◆ Initialize()

void votca::xtp::TCMatrix_gwbse::Initialize ( Index basissize,
Index mmin,
Index mmax,
Index nmin,
Index nmax )

Definition at line 29 of file threecenter.cc.

◆ msize()

Index votca::xtp::TCMatrix_gwbse::msize ( ) const
inline

Definition at line 87 of file threecenter.h.

◆ MultiplyRightWithAuxMatrix()

void votca::xtp::TCMatrix_gwbse::MultiplyRightWithAuxMatrix ( const Eigen::MatrixXd & matrix)

Definition at line 54 of file threecenter.cc.

◆ nsize()

Index votca::xtp::TCMatrix_gwbse::nsize ( ) const
inline

Definition at line 89 of file threecenter.h.

◆ operator[]() [1/2]

Eigen::MatrixXd & votca::xtp::TCMatrix_gwbse::operator[] ( Index i)
inline

Definition at line 75 of file threecenter.h.

◆ operator[]() [2/2]

const Eigen::MatrixXd & votca::xtp::TCMatrix_gwbse::operator[] ( Index i) const
inline

Definition at line 72 of file threecenter.h.

◆ Rebuild()

void votca::xtp::TCMatrix_gwbse::Rebuild ( )
inline

Definition at line 98 of file threecenter.h.

Member Data Documentation

◆ auxbasis_

const AOBasis* votca::xtp::TCMatrix_gwbse::auxbasis_ = nullptr
private

Definition at line 115 of file threecenter.h.

◆ auxbasissize_

Index votca::xtp::TCMatrix_gwbse::auxbasissize_
private

Definition at line 113 of file threecenter.h.

◆ dft_orbitals_

const Eigen::MatrixXd* votca::xtp::TCMatrix_gwbse::dft_orbitals_ = nullptr
private

Definition at line 117 of file threecenter.h.

◆ dftbasis_

const AOBasis* votca::xtp::TCMatrix_gwbse::dftbasis_ = nullptr
private

Definition at line 116 of file threecenter.h.

◆ matrix_

std::vector<Eigen::MatrixXd> votca::xtp::TCMatrix_gwbse::matrix_
private

Definition at line 104 of file threecenter.h.

◆ mmax_

Index votca::xtp::TCMatrix_gwbse::mmax_
private

Definition at line 108 of file threecenter.h.

◆ mmin_

Index votca::xtp::TCMatrix_gwbse::mmin_
private

Definition at line 107 of file threecenter.h.

◆ mtotal_

Index votca::xtp::TCMatrix_gwbse::mtotal_
private

Definition at line 112 of file threecenter.h.

◆ nmax_

Index votca::xtp::TCMatrix_gwbse::nmax_
private

Definition at line 110 of file threecenter.h.

◆ nmin_

Index votca::xtp::TCMatrix_gwbse::nmin_
private

Definition at line 109 of file threecenter.h.

◆ ntotal_

Index votca::xtp::TCMatrix_gwbse::ntotal_
private

Definition at line 111 of file threecenter.h.

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