votca::xtp::XTPDFT Class Reference

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

#include <xtpdft.h>

Inheritance diagram for votca::xtp::XTPDFT:

Collaboration diagram for votca::xtp::XTPDFT:

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
void	Initialize (const tools::Property &options)
bool	Run ()
bool	RunActiveRegion ()
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
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
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

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.

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

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