votca::xtp::AOMultipole Class Reference

#include <aopotential.h>

Inheritance diagram for votca::xtp::AOMultipole:

Collaboration diagram for votca::xtp::AOMultipole:

Classes
struct	SiteData

Public Types
enum class	Moments { All , Permanent , Induced }

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, Moments moments=Moments::All)
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	setSites (const std::vector< const StaticSite * > &sites, Moments moments=Moments::All)

Private Attributes
std::vector< SiteData >	sites_

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 Enumeration Documentation

Moments

enum class votca::xtp::AOMultipole::Moments

strong

Which moments of the external sites enter FillPotential. The potential is linear in the moments, so Permanent + Induced equals All.

Enumerator
All	permanent moments plus induced dipoles
Permanent	permanent moments only (charge, dipole, quadrupole)
Induced	induced dipoles only; sites without one are skipped

Definition at line 70 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 148 of file aomultipole.cc.

FillPotential() [1/3]

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

Definition at line 2311 of file aomultipole.cc.

FillPotential() [2/3]

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

Definition at line 2319 of file aomultipole.cc.

FillPotential() [3/3]

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

Definition at line 2334 of file aomultipole.cc.

setSites()

void votca::xtp::AOMultipole::setSites ( const std::vector< const StaticSite * > & sites, Moments moments = Moments::All )

private

Definition at line 2275 of file aomultipole.cc.

Member Data Documentation

sites_

std::vector<SiteData> votca::xtp::AOMultipole::sites_

private

Definition at line 100 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