votca 2025.1-dev
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votca::xtp::XTPDFT Class Referencefinal

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

#include <xtpdft.h>

Inheritance diagram for votca::xtp::XTPDFT:
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Collaboration diagram for votca::xtp::XTPDFT:
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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.

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