Wrapper for the internal XTP DFT engine. More...

#include <xtpdft.h>

Inheritance diagram for votca::xtp::XTPDFT:

Collaboration diagram for votca::xtp::XTPDFT:

[legend]

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

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

bool	RunDFT () final

bool	RunActiveDFT () final

void	CleanUp () final

bool	CheckLogFile ()

bool	ParseLogFile (Orbitals &orbitals) final

bool	ParseMOsFile (Orbitals &orbitals) final

StaticSegment	GetCharges () const final

Eigen::Matrix3d	GetPolarizability () const final

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
void	WriteChargeOption () final

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

std::array< Index, 49 >	reorderList_

tools::Property	xtpdft_options_

Orbitals	orbitals_

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

Wrapper for the internal XTP DFT engine.

Definition at line 43 of file xtpdft.h.

Member Function Documentation

◆ CheckLogFile()

bool votca::xtp::XTPDFT::CheckLogFile ( )

◆ CleanUp()

void votca::xtp::XTPDFT::CleanUp ( )

finalvirtual

Implements votca::xtp::QMPackage.

Definition at line 88 of file xtpdft.cc.

◆ GetCharges()

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

inlinefinalvirtual

Implements votca::xtp::QMPackage.

Definition at line 61 of file xtpdft.h.

◆ getPackageName()

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

inlinefinalvirtual

Implements votca::xtp::QMPackage.

Definition at line 45 of file xtpdft.h.

◆ GetPolarizability()

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

inlinefinalvirtual

Implements votca::xtp::QMPackage.

Definition at line 66 of file xtpdft.h.

◆ ParseLogFile()

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

finalvirtual

Implements votca::xtp::QMPackage.

Definition at line 109 of file xtpdft.cc.

◆ ParseMOsFile()

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

finalvirtual

Dummy, because XTPDFT adds info to orbitals directly

Implements votca::xtp::QMPackage.

Definition at line 107 of file xtpdft.cc.

◆ ParseSpecificOptions()

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

finalprotectedvirtual

Implements votca::xtp::QMPackage.

Definition at line 39 of file xtpdft.cc.

◆ RunActiveDFT()

bool votca::xtp::XTPDFT::RunActiveDFT ( )

finalvirtual

Implements votca::xtp::QMPackage.

Definition at line 70 of file xtpdft.cc.

◆ RunDFT()

bool votca::xtp::XTPDFT::RunDFT ( )

finalvirtual

Run calls DFTENGINE

Implements votca::xtp::QMPackage.

Definition at line 54 of file xtpdft.cc.

◆ ShellMulitplier()

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

inlinefinalprotectedvirtual

Implements votca::xtp::QMPackage.

Definition at line 73 of file xtpdft.h.

◆ ShellReorder()

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

inlinefinalprotectedvirtual

Implements votca::xtp::QMPackage.

Definition at line 76 of file xtpdft.h.

◆ WriteChargeOption()

void votca::xtp::XTPDFT::WriteChargeOption ( )

inlinefinalprivatevirtual

Implements votca::xtp::QMPackage.

Definition at line 102 of file xtpdft.h.

◆ WriteInputFile()

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

finalvirtual

writes a coordinate file WITHOUT taking into account PBCs

Implements votca::xtp::QMPackage.

Definition at line 45 of file xtpdft.cc.

Member Data Documentation

◆ multipliers_

std::array<Index,49> votca::xtp::XTPDFT::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 82 of file xtpdft.h.

◆ orbitals_

Orbitals votca::xtp::XTPDFT::orbitals_

private

Definition at line 105 of file xtpdft.h.

◆ reorderList_

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

private

Initial value:

={{
            0, 
            0,0,0, 
            0,0,0,0,0, 
            0,0,0,0,0,0,0, 
            0,0,0,0,0,0,0,0,0, 
            0,0,0,0,0,0,0,0,0,0,0, 
            0,0,0,0,0,0,0,0,0,0,0,0,0, 
            }}

Definition at line 91 of file xtpdft.h.

◆ xtpdft_options_

tools::Property votca::xtp::XTPDFT::xtpdft_options_

private

Definition at line 103 of file xtpdft.h.

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

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

Public Member Functions

Protected Member Functions

Private Member Functions

Private Attributes

Additional Inherited Members

Detailed Description

Member Function Documentation

◆ CheckLogFile()

◆ CleanUp()

◆ GetCharges()

◆ getPackageName()

◆ GetPolarizability()

◆ ParseLogFile()

◆ ParseMOsFile()

◆ ParseSpecificOptions()

◆ RunActiveDFT()

◆ RunDFT()

◆ ShellMulitplier()

◆ ShellReorder()

◆ WriteChargeOption()

◆ WriteInputFile()

Member Data Documentation

◆ multipliers_

◆ orbitals_

◆ reorderList_

◆ xtpdft_options_