#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
void	setEwaldgrid (const Vxc_Grid &ewaldgrid)
void	setEwaldNuclearEnergy (double energy)
void	setWarmStart (bool warm_start)
virtual void	setSetupCache (std::shared_ptr< DFTSetupCache >)
virtual void	setSCFToleranceFloor (double, double)

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_
Vxc_Grid	ewaldgrid_
bool	has_ewaldgrid_ = false
double	ewald_nuclear_energy_ = 0.0
bool	has_ewald_nuclear_energy_ = false
bool	warm_start_ = false

Detailed Description

Definition at line 46 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 66 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 105 of file qmpackage.h.

◆ getMOFile()

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

inline

Definition at line 107 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 97 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 92 of file qmpackage.h.

◆ setEwaldgrid()

void votca::xtp::QMPackage::setEwaldgrid ( const Vxc_Grid & ewaldgrid )

inline

Definition at line 109 of file qmpackage.h.

◆ setEwaldNuclearEnergy()

void votca::xtp::QMPackage::setEwaldNuclearEnergy ( double energy )

inline

Definition at line 118 of file qmpackage.h.

◆ setInputFileName()

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

inline

Definition at line 80 of file qmpackage.h.

◆ setLog()

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

inline

Definition at line 90 of file qmpackage.h.

◆ setLogFileName()

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

inline

Definition at line 84 of file qmpackage.h.

◆ setMOsFileName()

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

inline

Definition at line 88 of file qmpackage.h.

◆ setRunDir()

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

inline

Definition at line 78 of file qmpackage.h.

◆ setSCFToleranceFloor()

virtual void votca::xtp::QMPackage::setSCFToleranceFloor	(	double	,
		double	)

inlinevirtual

Lower bounds for the SCF convergence thresholds (energy in Hartree, DIIS error) of the next run; the configured thresholds apply where they are looser. Used by QM/MM, whose outer loop does not need the inner SCF converged further than it resolves itself. Only xtp uses it.

Reimplemented in votca::xtp::XTPDFT.

Definition at line 137 of file qmpackage.h.

◆ setSetupCache()

virtual void votca::xtp::QMPackage::setSetupCache ( std::shared_ptr< DFTSetupCache > )

inlinevirtual

Setup that does not change between runs on the same molecule (RI integrals, Ewald potential matrix), kept by the caller across runs. Only packages with such setup (xtp) use it.

Reimplemented in votca::xtp::XTPDFT.

Definition at line 131 of file qmpackage.h.

◆ setWarmStart()

void votca::xtp::QMPackage::setWarmStart ( bool warm_start )

inline

Definition at line 126 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 167 of file qmpackage.h.

◆ charge_

Index votca::xtp::QMPackage::charge_

protected

Definition at line 165 of file qmpackage.h.

◆ cleanup_

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

protected

Definition at line 168 of file qmpackage.h.

◆ ewald_nuclear_energy_

double votca::xtp::QMPackage::ewald_nuclear_energy_ = 0.0

protected

Definition at line 183 of file qmpackage.h.

◆ ewaldgrid_

Vxc_Grid votca::xtp::QMPackage::ewaldgrid_

protected

Definition at line 181 of file qmpackage.h.

◆ externalsites_

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

protected

Definition at line 179 of file qmpackage.h.

◆ has_ewald_nuclear_energy_

bool votca::xtp::QMPackage::has_ewald_nuclear_energy_ = false

protected

Definition at line 184 of file qmpackage.h.

◆ has_ewaldgrid_

bool votca::xtp::QMPackage::has_ewaldgrid_ = false

protected

Definition at line 182 of file qmpackage.h.

◆ input_file_name_

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

protected

Definition at line 169 of file qmpackage.h.

◆ log_file_name_

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

protected

Definition at line 170 of file qmpackage.h.

◆ mo_file_name_

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

protected

Definition at line 171 of file qmpackage.h.

◆ options_

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

protected

Definition at line 175 of file qmpackage.h.

◆ pLog_

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

protected

Definition at line 177 of file qmpackage.h.

◆ run_dir_

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

protected

Definition at line 172 of file qmpackage.h.

◆ scratch_dir_

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

protected

Definition at line 173 of file qmpackage.h.

◆ shell_file_name_

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

protected

Definition at line 174 of file qmpackage.h.

◆ spin_

Index votca::xtp::QMPackage::spin_

protected

Definition at line 166 of file qmpackage.h.

◆ warm_start_

bool votca::xtp::QMPackage::warm_start_ = false

protected

Definition at line 185 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()

◆ setEwaldgrid()

◆ setEwaldNuclearEnergy()

◆ setInputFileName()

◆ setLog()

◆ setLogFileName()

◆ setMOsFileName()

◆ setRunDir()

◆ setSCFToleranceFloor()

◆ setSetupCache()

◆ setWarmStart()

◆ ShellMulitplier()

◆ ShellReorder()

◆ SplitMultipoles()

◆ WriteChargeOption()

◆ WriteInputFile()

Member Data Documentation

◆ basisset_name_

◆ charge_

◆ cleanup_

◆ ewald_nuclear_energy_

◆ ewaldgrid_

◆ externalsites_

◆ has_ewald_nuclear_energy_

◆ has_ewaldgrid_

◆ input_file_name_

◆ log_file_name_

◆ mo_file_name_

◆ options_

◆ pLog_

◆ run_dir_

◆ scratch_dir_

◆ shell_file_name_

◆ spin_

◆ warm_start_