#include <orca.h>

Inheritance diagram for votca::xtp::Orca:

Collaboration diagram for votca::xtp::Orca:

[legend]

Public Member Functions
std::string	getPackageName () const override

bool	WriteInputFile (const Orbitals &orbitals) override

bool	WriteShellScript ()

bool	RunDFT () override

bool	RunActiveDFT () override

void	CleanUp () override

bool	CheckLogFile ()

bool	ParseLogFile (Orbitals &orbitals) override

bool	ParseMOsFile (Orbitals &orbitals) override

StaticSegment	GetCharges () const override

Eigen::Matrix3d	GetPolarizability () const override

Public Member Functions inherited from votca::xtp::QMPackage
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
void	ParseSpecificOptions (const tools::Property &options) final

const std::array< Index, 49 > &	ShellMulitplier () const final

const std::array< Index, 49 > &	ShellReorder () const final

Protected Member Functions inherited from votca::xtp::QMPackage
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

Private Member Functions
std::string	indent (const double &number)

void	WriteBasisset (const QMMolecule &qmatoms, std::string &bs_name, std::string &el_file_name)

void	WriteCoordinates (std::ofstream &inp_file, const QMMolecule &)

void	WriteECP (std::ofstream &inp_file, const QMMolecule &)

void	WriteBackgroundCharges ()

void	WriteChargeOption () override

template<class T >
void	GetCoordinates (T &mol, std::string &line, std::ifstream &input_file) const

std::string	WriteMethod () const

std::string	CreateInputSection (const std::string &key) const

bool	KeywordIsSingleLine (const std::string &key) const

std::string	GetOrcaFunctionalName () const

Private Attributes
std::array< Index, 49 >	multipliers_

std::array< Index, 49 >	reorderList_

std::map< std::string, std::string >	convergence_map_

Additional Inherited Members
Protected Attributes inherited from votca::xtp::QMPackage
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 38 of file orca.h.

Member Function Documentation

◆ CheckLogFile()

bool votca::xtp::Orca::CheckLogFile ( )

Definition at line 770 of file orca.cc.

◆ CleanUp()

void votca::xtp::Orca::CleanUp ( )

overridevirtual

Cleans up after the Orca job

Implements votca::xtp::QMPackage.

Definition at line 368 of file orca.cc.

◆ CreateInputSection()

std::string votca::xtp::Orca::CreateInputSection ( const std::string & key ) const

private

Definition at line 867 of file orca.cc.

◆ GetCharges()

StaticSegment votca::xtp::Orca::GetCharges ( ) const

overridevirtual

Implements votca::xtp::QMPackage.

Definition at line 412 of file orca.cc.

◆ GetCoordinates()

template<class T >

void votca::xtp::Orca::GetCoordinates	(	T &	mol,
		std::string &	line,
		std::ifstream &	input_file
	)		const

private

Definition at line 734 of file orca.cc.

◆ GetOrcaFunctionalName()

std::string votca::xtp::Orca::GetOrcaFunctionalName ( ) const

private

Definition at line 907 of file orca.cc.

◆ getPackageName()

std::string votca::xtp::Orca::getPackageName ( ) const

inlineoverridevirtual

Implements votca::xtp::QMPackage.

Definition at line 40 of file orca.h.

◆ GetPolarizability()

Eigen::Matrix3d votca::xtp::Orca::GetPolarizability ( ) const

overridevirtual

Implements votca::xtp::QMPackage.

Definition at line 460 of file orca.cc.

◆ indent()

std::string votca::xtp::Orca::indent ( const double & number )

private

Definition at line 854 of file orca.cc.

◆ KeywordIsSingleLine()

bool votca::xtp::Orca::KeywordIsSingleLine ( const std::string & key ) const

private

Definition at line 882 of file orca.cc.

◆ ParseLogFile()

bool votca::xtp::Orca::ParseLogFile ( Orbitals & orbitals )

overridevirtual

Implements votca::xtp::QMPackage.

Definition at line 505 of file orca.cc.

◆ ParseMOsFile()

bool votca::xtp::Orca::ParseMOsFile ( Orbitals & orbitals )

overridevirtual

Implements votca::xtp::QMPackage.

Definition at line 804 of file orca.cc.

◆ ParseSpecificOptions()

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

finalprotectedvirtual

Implements votca::xtp::QMPackage.

Definition at line 51 of file orca.cc.

◆ RunActiveDFT()

bool votca::xtp::Orca::RunActiveDFT ( )

inlineoverridevirtual

Implements votca::xtp::QMPackage.

Definition at line 48 of file orca.h.

◆ RunDFT()

bool votca::xtp::Orca::RunDFT ( )

overridevirtual

Runs the Orca job.

Implements votca::xtp::QMPackage.

Definition at line 337 of file orca.cc.

◆ ShellMulitplier()

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

inlinefinalprotectedvirtual

Implements votca::xtp::QMPackage.

Definition at line 68 of file orca.h.

◆ ShellReorder()

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

inlinefinalprotectedvirtual

Implements votca::xtp::QMPackage.

Definition at line 71 of file orca.h.

◆ WriteBackgroundCharges()

void votca::xtp::Orca::WriteBackgroundCharges ( )

private

Definition at line 182 of file orca.cc.

◆ WriteBasisset()

void votca::xtp::Orca::WriteBasisset	(	const QMMolecule &	qmatoms,
		std::string &	bs_name,
		std::string &	el_file_name
	)

private

Definition at line 66 of file orca.cc.

◆ WriteChargeOption()

void votca::xtp::Orca::WriteChargeOption ( )

overrideprivatevirtual

Implements votca::xtp::QMPackage.

Definition at line 174 of file orca.cc.

◆ WriteCoordinates()

void votca::xtp::Orca::WriteCoordinates	(	std::ofstream &	inp_file,
		const QMMolecule &	qmatoms
	)

private

Definition at line 104 of file orca.cc.

◆ WriteECP()

void votca::xtp::Orca::WriteECP	(	std::ofstream &	inp_file,
		const QMMolecule &	qmatoms
	)

private

Definition at line 122 of file orca.cc.

◆ WriteInputFile()

bool votca::xtp::Orca::WriteInputFile ( const Orbitals & orbitals )

overridevirtual

Prepares the *.inp file from a vector of segments Appends a guess constructed from monomer orbitals if supplied, Not implemented yet

Implements votca::xtp::QMPackage.

Definition at line 223 of file orca.cc.

◆ WriteMethod()

std::string votca::xtp::Orca::WriteMethod ( ) const

private

Definition at line 888 of file orca.cc.

◆ WriteShellScript()

bool votca::xtp::Orca::WriteShellScript ( )

Definition at line 306 of file orca.cc.

Member Data Documentation

◆ convergence_map_

std::map<std::string, std::string> votca::xtp::Orca::convergence_map_

private

Initial value:

{
      {"low", "LooseSCF"},
      {"normal", "StrongSCF"},
      {"tight", "TightSCF"},
      {"verytight", "VeryTightSCF"},
      {"none", ""}}

Definition at line 114 of file orca.h.

◆ multipliers_

std::array<Index,49> votca::xtp::Orca::multipliers_

private

Initial value:

={{
            1, 
            1,1,1, 
            1,1,1,1,1, 
            -1,1,1,1,1,1,-1, 
            -1,-1,1,1,1,1,1,-1,-1, 
            -1,-1,-1,1,1,1,1,1,-1,-1,-1, 
            -1,-1,-1,-1,1,1,1,1,1,-1,-1,-1,-1 
            }}

Definition at line 77 of file orca.h.

◆ reorderList_

std::array<Index,49> votca::xtp::Orca::reorderList_

private

Initial value:

{{
            0, 
            0, 1,-1, 
            0,1,-1,2,-2, 
            0,1,-1,2,-2,3,-3, 
            0,1,-1,2,-2,3,-3,4,-4, 
            0,1,-1,2,-2,3,-3,4,-4,5,-5, 
            0,1,-1,2,-2,3,-3,4,-4,5,-5,6,-6 
            }}

Definition at line 86 of file orca.h.

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

xtp/src/libxtp/qmpackages/orca.h
xtp/src/libxtp/qmpackages/orca.cc

Public Member Functions

Protected Member Functions

Private Member Functions

Private Attributes

Additional Inherited Members

Detailed Description

Member Function Documentation

◆ CheckLogFile()

◆ CleanUp()

◆ CreateInputSection()

◆ GetCharges()

◆ GetCoordinates()

◆ GetOrcaFunctionalName()

◆ getPackageName()

◆ GetPolarizability()

◆ indent()

◆ KeywordIsSingleLine()

◆ ParseLogFile()

◆ ParseMOsFile()

◆ ParseSpecificOptions()

◆ RunActiveDFT()

◆ RunDFT()

◆ ShellMulitplier()

◆ ShellReorder()

◆ WriteBackgroundCharges()

◆ WriteBasisset()

◆ WriteChargeOption()

◆ WriteCoordinates()

◆ WriteECP()

◆ WriteInputFile()

◆ WriteMethod()

◆ WriteShellScript()

Member Data Documentation

◆ convergence_map_

◆ multipliers_

◆ reorderList_