votca::xtp::TCMatrix_dft Class Reference

#include <threecenter.h>

Inheritance diagram for votca::xtp::TCMatrix_dft:

Collaboration diagram for votca::xtp::TCMatrix_dft:

Public Member Functions
void	Fill (const AOBasis &auxbasis, const AOBasis &dftbasis)
Index	size () const
Symmetric_Matrix &	operator[] (Index i)
const Symmetric_Matrix &	operator[] (Index i) const
Public Member Functions inherited from votca::xtp::TCMatrix
virtual	~TCMatrix ()=default
Index	Removedfunctions () const

Private Member Functions
void	FillBlock (std::vector< Eigen::MatrixXd > &block, Index shellindex, const AOBasis &dftbasis, const AOBasis &auxbasis)

Private Attributes
std::vector< Symmetric_Matrix >	matrix_

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

Detailed Description

Definition at line 52 of file threecenter.h.

Member Function Documentation

Fill()

void votca::xtp::TCMatrix_dft::Fill	(	const AOBasis &	auxbasis,
		const AOBasis &	dftbasis
	)

Definition at line 438 of file libint2_calls.cc.

FillBlock()

void votca::xtp::TCMatrix_dft::FillBlock ( std::vector< Eigen::MatrixXd > &  block, Index  shellindex, const AOBasis &  dftbasis, const AOBasis &  auxbasis  )

private

operator[]() [1/2]

Symmetric_Matrix & votca::xtp::TCMatrix_dft::operator[] ( Index  i )

inline

Definition at line 58 of file threecenter.h.

operator[]() [2/2]

const Symmetric_Matrix & votca::xtp::TCMatrix_dft::operator[] ( Index  i ) const

inline

Definition at line 60 of file threecenter.h.

size()

Index votca::xtp::TCMatrix_dft::size ( ) const

inline

Definition at line 56 of file threecenter.h.

Member Data Documentation

matrix_

std::vector<Symmetric_Matrix> votca::xtp::TCMatrix_dft::matrix_

private

Definition at line 63 of file threecenter.h.

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

• xtp/include/votca/xtp/threecenter.h
• xtp/src/libxtp/libint2_calls.cc