#include <qmpackage.h>

Inheritance diagram for votca::xtp::QMPackage:

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Collaboration diagram for votca::xtp::QMPackage:

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Classes
struct	MinimalMMCharge

Public Member Functions
virtual	~QMPackage ()=default

virtual std::string	getPackageName () const =0

void	Initialize (const tools::Property &options)

virtual bool	WriteInputFile (const Orbitals &orbitals)=0
	writes a coordinate file WITHOUT taking into account PBCs

bool	Run ()

bool	RunActiveRegion ()

virtual bool	ParseLogFile (Orbitals &orbitals)=0

virtual bool	ParseMOsFile (Orbitals &orbitals)=0

virtual void	CleanUp ()=0

template<class MMRegion>
void	AddRegion (const MMRegion &mmregion)

void	setRunDir (const std::string &run_dir)

void	setInputFileName (const std::string &input_file_name)

void	setLogFileName (const std::string &log_file_name)

void	setMOsFileName (const std::string &mo_file)

void	setLog (Logger *pLog)

void	setCharge (Index charge)

bool	GuessRequested () const

virtual StaticSegment	GetCharges () const =0

virtual Eigen::Matrix3d	GetPolarizability () const =0

std::string	getLogFile () const

std::string	getMOFile () const

Protected Member Functions
virtual void	ParseSpecificOptions (const tools::Property &options)=0

virtual bool	RunDFT ()=0

virtual bool	RunActiveDFT ()=0

virtual void	WriteChargeOption ()=0

std::vector< MinimalMMCharge >	SplitMultipoles (const StaticSite &site) const

void	ReorderOutput (Orbitals &orbitals) const

Eigen::MatrixXd	ReorderMOsBack (const Orbitals &orbitals) const

bool	isLinker (std::string name, std::vector< std::string > linker_names)

std::vector< std::string >	GetLineAndSplit (std::ifstream &input_file, const std::string separators) const

virtual const std::array< Index, 49 > &	ShellMulitplier () const =0

virtual const std::array< Index, 49 > &	ShellReorder () const =0

Protected Attributes
Index	charge_

Index	spin_

std::string	basisset_name_

std::string	cleanup_ = ""

std::string	input_file_name_

std::string	log_file_name_

std::string	mo_file_name_

std::string	run_dir_

std::string	scratch_dir_

std::string	shell_file_name_

tools::Property	options_

Logger *	pLog_

std::vector< std::unique_ptr< StaticSite > >	externalsites_

Detailed Description

Definition at line 41 of file qmpackage.h.

Constructor & Destructor Documentation

◆ ~QMPackage()

virtual votca::xtp::QMPackage::~QMPackage ( )

virtualdefault

Member Function Documentation

◆ AddRegion()

template<class MMRegion>

void votca::xtp::QMPackage::AddRegion ( const MMRegion & mmregion )

inline

Definition at line 61 of file qmpackage.h.

◆ CleanUp()

virtual void votca::xtp::QMPackage::CleanUp ( )

pure virtual

Implemented in votca::xtp::Orca, and votca::xtp::XTPDFT.

◆ GetCharges()

virtual StaticSegment votca::xtp::QMPackage::GetCharges ( ) const

pure virtual

Implemented in votca::xtp::Orca, and votca::xtp::XTPDFT.

◆ GetLineAndSplit()

std::vector< std::string > votca::xtp::QMPackage::GetLineAndSplit	(	std::ifstream &	input_file,
		const std::string	separators ) const

protected

Definition at line 144 of file qmpackage.cc.

◆ getLogFile()

std::string votca::xtp::QMPackage::getLogFile ( ) const

inline

Definition at line 100 of file qmpackage.h.

◆ getMOFile()

std::string votca::xtp::QMPackage::getMOFile ( ) const

inline

Definition at line 102 of file qmpackage.h.

◆ getPackageName()

virtual std::string votca::xtp::QMPackage::getPackageName ( ) const

pure virtual

Implemented in votca::xtp::Orca, and votca::xtp::XTPDFT.

◆ GetPolarizability()

virtual Eigen::Matrix3d votca::xtp::QMPackage::GetPolarizability ( ) const

pure virtual

Implemented in votca::xtp::Orca, and votca::xtp::XTPDFT.

◆ GuessRequested()

bool votca::xtp::QMPackage::GuessRequested ( ) const

inline

Definition at line 92 of file qmpackage.h.

◆ Initialize()

void votca::xtp::QMPackage::Initialize ( const tools::Property & options )

Definition at line 35 of file qmpackage.cc.

◆ isLinker()

bool votca::xtp::QMPackage::isLinker	(	std::string	name,
		std::vector< std::string >	linker_names )

protected

◆ ParseLogFile()

virtual bool votca::xtp::QMPackage::ParseLogFile ( Orbitals & orbitals )

pure virtual

Implemented in votca::xtp::Orca, and votca::xtp::XTPDFT.

◆ ParseMOsFile()

virtual bool votca::xtp::QMPackage::ParseMOsFile ( Orbitals & orbitals )

pure virtual

Implemented in votca::xtp::Orca, and votca::xtp::XTPDFT.

◆ ParseSpecificOptions()

virtual void votca::xtp::QMPackage::ParseSpecificOptions ( const tools::Property & options )

protectedpure virtual

Implemented in votca::xtp::Orca, and votca::xtp::XTPDFT.

◆ ReorderMOsBack()

Eigen::MatrixXd votca::xtp::QMPackage::ReorderMOsBack ( const Orbitals & orbitals ) const

protected

Definition at line 97 of file qmpackage.cc.

◆ ReorderOutput()

void votca::xtp::QMPackage::ReorderOutput ( Orbitals & orbitals ) const

protected

Definition at line 74 of file qmpackage.cc.

◆ Run()

bool votca::xtp::QMPackage::Run ( )

Definition at line 48 of file qmpackage.cc.

◆ RunActiveDFT()

virtual bool votca::xtp::QMPackage::RunActiveDFT ( )

protectedpure virtual

Implemented in votca::xtp::Orca, and votca::xtp::XTPDFT.

◆ RunActiveRegion()

bool votca::xtp::QMPackage::RunActiveRegion ( )

Definition at line 61 of file qmpackage.cc.

◆ RunDFT()

virtual bool votca::xtp::QMPackage::RunDFT ( )

protectedpure virtual

Implemented in votca::xtp::Orca, and votca::xtp::XTPDFT.

◆ setCharge()

void votca::xtp::QMPackage::setCharge ( Index charge )

inline

Definition at line 87 of file qmpackage.h.

◆ setInputFileName()

void votca::xtp::QMPackage::setInputFileName ( const std::string & input_file_name )

inline

Definition at line 75 of file qmpackage.h.

◆ setLog()

void votca::xtp::QMPackage::setLog ( Logger * pLog )

inline

Definition at line 85 of file qmpackage.h.

◆ setLogFileName()

void votca::xtp::QMPackage::setLogFileName ( const std::string & log_file_name )

inline

Definition at line 79 of file qmpackage.h.

◆ setMOsFileName()

void votca::xtp::QMPackage::setMOsFileName ( const std::string & mo_file )

inline

Definition at line 83 of file qmpackage.h.

◆ setRunDir()

void votca::xtp::QMPackage::setRunDir ( const std::string & run_dir )

inline

Definition at line 73 of file qmpackage.h.

◆ ShellMulitplier()

virtual const std::array< Index, 49 > & votca::xtp::QMPackage::ShellMulitplier ( ) const

protectedpure virtual

Implemented in votca::xtp::Orca, and votca::xtp::XTPDFT.

◆ ShellReorder()

virtual const std::array< Index, 49 > & votca::xtp::QMPackage::ShellReorder ( ) const

protectedpure virtual

Implemented in votca::xtp::Orca, and votca::xtp::XTPDFT.

◆ SplitMultipoles()

std::vector< QMPackage::MinimalMMCharge > votca::xtp::QMPackage::SplitMultipoles ( const StaticSite & site ) const

protected

Definition at line 109 of file qmpackage.cc.

◆ WriteChargeOption()

virtual void votca::xtp::QMPackage::WriteChargeOption ( )

protectedpure virtual

Implemented in votca::xtp::Orca, and votca::xtp::XTPDFT.

◆ WriteInputFile()

virtual bool votca::xtp::QMPackage::WriteInputFile ( const Orbitals & orbitals )

pure virtual

writes a coordinate file WITHOUT taking into account PBCs

Implemented in votca::xtp::Orca, and votca::xtp::XTPDFT.

Member Data Documentation

◆ basisset_name_

std::string votca::xtp::QMPackage::basisset_name_

protected

Definition at line 132 of file qmpackage.h.

◆ charge_

Index votca::xtp::QMPackage::charge_

protected

Definition at line 130 of file qmpackage.h.

◆ cleanup_

std::string votca::xtp::QMPackage::cleanup_ = ""

protected

Definition at line 133 of file qmpackage.h.

◆ externalsites_

std::vector<std::unique_ptr<StaticSite> > votca::xtp::QMPackage::externalsites_

protected

Definition at line 144 of file qmpackage.h.

◆ input_file_name_

std::string votca::xtp::QMPackage::input_file_name_

protected

Definition at line 134 of file qmpackage.h.

◆ log_file_name_

std::string votca::xtp::QMPackage::log_file_name_

protected

Definition at line 135 of file qmpackage.h.

◆ mo_file_name_

std::string votca::xtp::QMPackage::mo_file_name_

protected

Definition at line 136 of file qmpackage.h.

◆ options_

tools::Property votca::xtp::QMPackage::options_

protected

Definition at line 140 of file qmpackage.h.

◆ pLog_

Logger* votca::xtp::QMPackage::pLog_

protected

Definition at line 142 of file qmpackage.h.

◆ run_dir_

std::string votca::xtp::QMPackage::run_dir_

protected

Definition at line 137 of file qmpackage.h.

◆ scratch_dir_

std::string votca::xtp::QMPackage::scratch_dir_

protected

Definition at line 138 of file qmpackage.h.

◆ shell_file_name_

std::string votca::xtp::QMPackage::shell_file_name_

protected

Definition at line 139 of file qmpackage.h.

◆ spin_

Index votca::xtp::QMPackage::spin_

protected

Definition at line 131 of file qmpackage.h.

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

xtp/include/votca/xtp/qmpackage.h
xtp/src/libxtp/qmpackage.cc

Classes

Public Member Functions

Protected Member Functions

Protected Attributes

Detailed Description

Constructor & Destructor Documentation

◆ ~QMPackage()

Member Function Documentation

◆ AddRegion()

◆ CleanUp()

◆ GetCharges()

◆ GetLineAndSplit()

◆ getLogFile()

◆ getMOFile()

◆ getPackageName()

◆ GetPolarizability()

◆ GuessRequested()

◆ Initialize()

◆ isLinker()

◆ ParseLogFile()

◆ ParseMOsFile()

◆ ParseSpecificOptions()

◆ ReorderMOsBack()

◆ ReorderOutput()

◆ Run()

◆ RunActiveDFT()

◆ RunActiveRegion()

◆ RunDFT()

◆ setCharge()

◆ setInputFileName()

◆ setLog()

◆ setLogFileName()

◆ setMOsFileName()

◆ setRunDir()

◆ ShellMulitplier()

◆ ShellReorder()

◆ SplitMultipoles()

◆ WriteChargeOption()

◆ WriteInputFile()

Member Data Documentation

◆ basisset_name_

◆ charge_

◆ cleanup_

◆ externalsites_

◆ input_file_name_

◆ log_file_name_

◆ mo_file_name_

◆ options_

◆ pLog_

◆ run_dir_

◆ scratch_dir_

◆ shell_file_name_

◆ spin_