votca 2024-dev
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Classes | Public Member Functions | Protected Member Functions | Protected Attributes | List of all members
votca::xtp::QMPackage Class Referenceabstract

#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
 

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_
 

Detailed Description

Definition at line 41 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 61 of file qmpackage.h.

◆ CleanUp()

virtual void votca::xtp::QMPackage::CleanUp ( )
pure virtual

Implemented in votca::xtp::XTPDFT, and votca::xtp::Orca.

◆ GetCharges()

virtual StaticSegment votca::xtp::QMPackage::GetCharges ( ) const
pure virtual

Implemented in votca::xtp::XTPDFT, and votca::xtp::Orca.

◆ 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 100 of file qmpackage.h.

◆ getMOFile()

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

Definition at line 102 of file qmpackage.h.

◆ getPackageName()

virtual std::string votca::xtp::QMPackage::getPackageName ( ) const
pure virtual

Implemented in votca::xtp::XTPDFT, and votca::xtp::Orca.

◆ GetPolarizability()

virtual Eigen::Matrix3d votca::xtp::QMPackage::GetPolarizability ( ) const
pure virtual

Implemented in votca::xtp::XTPDFT, and votca::xtp::Orca.

◆ GuessRequested()

bool votca::xtp::QMPackage::GuessRequested ( ) const
inline

Definition at line 92 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::XTPDFT, and votca::xtp::Orca.

◆ ParseMOsFile()

virtual bool votca::xtp::QMPackage::ParseMOsFile ( Orbitals &  orbitals)
pure virtual

Implemented in votca::xtp::XTPDFT, and votca::xtp::Orca.

◆ 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::XTPDFT, and votca::xtp::Orca.

◆ 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::XTPDFT, and votca::xtp::Orca.

◆ setCharge()

void votca::xtp::QMPackage::setCharge ( Index  charge)
inline

Definition at line 87 of file qmpackage.h.

◆ setInputFileName()

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

Definition at line 75 of file qmpackage.h.

◆ setLog()

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

Definition at line 85 of file qmpackage.h.

◆ setLogFileName()

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

Definition at line 79 of file qmpackage.h.

◆ setMOsFileName()

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

Definition at line 83 of file qmpackage.h.

◆ setRunDir()

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

Definition at line 73 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::XTPDFT, and votca::xtp::Orca.

◆ 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::XTPDFT, and votca::xtp::Orca.

Member Data Documentation

◆ basisset_name_

std::string votca::xtp::QMPackage::basisset_name_
protected

Definition at line 132 of file qmpackage.h.

◆ charge_

Index votca::xtp::QMPackage::charge_
protected

Definition at line 130 of file qmpackage.h.

◆ cleanup_

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

Definition at line 133 of file qmpackage.h.

◆ externalsites_

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

Definition at line 144 of file qmpackage.h.

◆ input_file_name_

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

Definition at line 134 of file qmpackage.h.

◆ log_file_name_

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

Definition at line 135 of file qmpackage.h.

◆ mo_file_name_

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

Definition at line 136 of file qmpackage.h.

◆ options_

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

Definition at line 140 of file qmpackage.h.

◆ pLog_

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

Definition at line 142 of file qmpackage.h.

◆ run_dir_

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

Definition at line 137 of file qmpackage.h.

◆ scratch_dir_

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

Definition at line 138 of file qmpackage.h.

◆ shell_file_name_

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

Definition at line 139 of file qmpackage.h.

◆ spin_

Index votca::xtp::QMPackage::spin_
protected

Definition at line 131 of file qmpackage.h.

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