votca::xtp::MolPol Class Reference

#include <molpol.h>

Inheritance diagram for votca::xtp::MolPol:

Collaboration diagram for votca::xtp::MolPol:

Public Member Functions
	MolPol ()
	~MolPol ()=default
std::string	Identify () const
	Calculator name.
Public Member Functions inherited from votca::xtp::QMTool
	QMTool ()=default
	~QMTool () override=default
std::string	Identify () const override=0
	Calculator name.
std::string	Package () const final
	Package name.
void	Initialize (const tools::Property &options) final
	Initializes a calculator from an XML file with options.
bool	Evaluate ()
Public Member Functions inherited from votca::tools::Calculator
	Calculator ()=default
virtual	~Calculator ()=default
virtual std::string	Identify () const =0
	Calculator name.
virtual std::string	Package () const =0
	Package name.
virtual void	Initialize (const Property &user_options)=0
	Initializes a calculator from an XML file with options.
void	setnThreads (Index nThreads)
	Sets number of threads to use.

Protected Member Functions
void	ParseOptions (const tools::Property &user_options)
bool	Run ()
virtual bool	Run ()=0
virtual void	ParseOptions (const tools::Property &opt)=0

Private Member Functions
void	Printpolarization (const Eigen::Matrix3d &result) const
Eigen::Matrix3d	CalcClassicalPol (const PolarSegment &input) const
Eigen::Vector3d	CalcInducedDipole (const PolarSegment &input, const Eigen::Vector3d &ext_field) const

Private Attributes
Logger	log_
std::string	mps_output_
PolarSegment	input_
Eigen::Matrix3d	polarization_target_
Eigen::VectorXd	weights_
tools::Property	polar_options_
double	tolerance_pol_ = 1e-4
Index	max_iter_ = 1000

Additional Inherited Members
Protected Attributes inherited from votca::xtp::QMTool
std::string	job_name_
Protected Attributes inherited from votca::tools::Calculator
Index	nThreads_
bool	maverick_

Detailed Description

Definition at line 35 of file molpol.h.

Constructor & Destructor Documentation

MolPol()

votca::xtp::MolPol::MolPol ( )

inline

Definition at line 37 of file molpol.h.

~MolPol()

votca::xtp::MolPol::~MolPol ( )

default

Member Function Documentation

CalcClassicalPol()

Eigen::Matrix3d votca::xtp::MolPol::CalcClassicalPol ( const PolarSegment &  input ) const

private

Definition at line 121 of file molpol.cc.

CalcInducedDipole()

Eigen::Vector3d votca::xtp::MolPol::CalcInducedDipole ( const PolarSegment &  input, const Eigen::Vector3d &  ext_field  ) const

private

Definition at line 93 of file molpol.cc.

Identify()

std::string votca::xtp::MolPol::Identify ( ) const

inlinevirtual

Calculator name.

This name is used to register a calculator in a Factory It the name of the XML file with the default calculator options stored in VOTCASHARE

Returns

calculator name

Implements votca::xtp::QMTool.

Definition at line 41 of file molpol.h.

ParseOptions()

void votca::xtp::MolPol::ParseOptions ( const tools::Property &  user_options )

protectedvirtual

Implements votca::xtp::QMTool.

Definition at line 31 of file molpol.cc.

Printpolarization()

void votca::xtp::MolPol::Printpolarization ( const Eigen::Matrix3d &  result ) const

private

Definition at line 143 of file molpol.cc.

Run()

bool votca::xtp::MolPol::Run ( )

protectedvirtual

Implements votca::xtp::QMTool.

Definition at line 157 of file molpol.cc.

Member Data Documentation

input_

PolarSegment votca::xtp::MolPol::input_

private

Definition at line 56 of file molpol.h.

log_

Logger votca::xtp::MolPol::log_

private

Definition at line 53 of file molpol.h.

max_iter_

Index votca::xtp::MolPol::max_iter_ = 1000

private

Definition at line 64 of file molpol.h.

mps_output_

std::string votca::xtp::MolPol::mps_output_

private

Definition at line 55 of file molpol.h.

polar_options_

tools::Property votca::xtp::MolPol::polar_options_

private

Definition at line 61 of file molpol.h.

polarization_target_

Eigen::Matrix3d votca::xtp::MolPol::polarization_target_

private

Definition at line 57 of file molpol.h.

tolerance_pol_

double votca::xtp::MolPol::tolerance_pol_ = 1e-4

private

Definition at line 63 of file molpol.h.

weights_

Eigen::VectorXd votca::xtp::MolPol::weights_

private

Definition at line 59 of file molpol.h.

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

• xtp/src/libxtp/tools/molpol.h
• xtp/src/libxtp/tools/molpol.cc