#include <aopotential.h>

Inheritance diagram for votca::xtp::AOMultipole:

Collaboration diagram for votca::xtp::AOMultipole:

[legend]

Public Member Functions
void	FillPotential (const AOBasis &aobasis, const QMMolecule &atoms)

void	FillPotential (const AOBasis &aobasis, const Eigen::Vector3d &r)

void	FillPotential (const AOBasis &aobasis, const std::vector< std::unique_ptr< StaticSite > > &externalsites)

Public Member Functions inherited from votca::xtp::AOPotential< double >
Index	Dimension ()

const Eigen::Matrix< double, Eigen::Dynamic, Eigen::Dynamic > &	Matrix () const

Protected Member Functions
void	FillBlock (Eigen::Block< Eigen::MatrixXd > &matrix, const AOShell &shell_row, const AOShell &shell_col) const override

Protected Member Functions inherited from votca::xtp::AOPotential< double >
Eigen::Matrix< double, Eigen::Dynamic, Eigen::Dynamic >	Fill (const AOBasis &aobasis) const

virtual void	FillBlock (Eigen::Block< Eigen::Matrix< double, Eigen::Dynamic, Eigen::Dynamic > > &matrix, const AOShell &shell_row, const AOShell &shell_col) const=0

Private Member Functions
void	setSite (const StaticSite *site)

Private Attributes
const StaticSite *	site_

Additional Inherited Members
Protected Attributes inherited from votca::xtp::AOPotential< double >
Eigen::Matrix< double, Eigen::Dynamic, Eigen::Dynamic >	aopotential_

Detailed Description

Definition at line 64 of file aopotential.h.

Member Function Documentation

◆ FillBlock()

void votca::xtp::AOMultipole::FillBlock	(	Eigen::Block< Eigen::MatrixXd > &	matrix,
		const AOShell &	shell_row,
		const AOShell &	shell_col ) const

overrideprotected

Definition at line 28 of file aomultipole.cc.

◆ FillPotential() [1/3]

void votca::xtp::AOMultipole::FillPotential	(	const AOBasis &	aobasis,
		const Eigen::Vector3d &	r )

Definition at line 2087 of file aomultipole.cc.

◆ FillPotential() [2/3]

void votca::xtp::AOMultipole::FillPotential	(	const AOBasis &	aobasis,
		const QMMolecule &	atoms )

Definition at line 2095 of file aomultipole.cc.

◆ FillPotential() [3/3]

void votca::xtp::AOMultipole::FillPotential	(	const AOBasis &	aobasis,
		const std::vector< std::unique_ptr< StaticSite > > &	externalsites )

Definition at line 2107 of file aomultipole.cc.

◆ setSite()

void votca::xtp::AOMultipole::setSite ( const StaticSite * site )

inlineprivate

Definition at line 78 of file aopotential.h.

Member Data Documentation

◆ site_

const StaticSite* votca::xtp::AOMultipole::site_

private

Definition at line 80 of file aopotential.h.

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

xtp/include/votca/xtp/aopotential.h
xtp/src/libxtp/aomatrices/aomultipole.cc

Public Member Functions

Protected Member Functions

Private Member Functions

Private Attributes

Additional Inherited Members