votca::xtp::QMPackage Member List

This is the complete list of members for votca::xtp::QMPackage, including all inherited members.

AddRegion(const MMRegion &mmregion)	votca::xtp::QMPackage	inline
basisset_name_	votca::xtp::QMPackage	protected
charge_	votca::xtp::QMPackage	protected
CleanUp()=0	votca::xtp::QMPackage	pure virtual
cleanup_	votca::xtp::QMPackage	protected
externalsites_	votca::xtp::QMPackage	protected
GetCharges() const =0	votca::xtp::QMPackage	pure virtual
GetLineAndSplit(std::ifstream &input_file, const std::string separators) const	votca::xtp::QMPackage	protected
getLogFile() const	votca::xtp::QMPackage	inline
getMOFile() const	votca::xtp::QMPackage	inline
getPackageName() const =0	votca::xtp::QMPackage	pure virtual
GetPolarizability() const =0	votca::xtp::QMPackage	pure virtual
GuessRequested() const	votca::xtp::QMPackage	inline
Initialize(const tools::Property &options)	votca::xtp::QMPackage
input_file_name_	votca::xtp::QMPackage	protected
isLinker(std::string name, std::vector< std::string > linker_names)	votca::xtp::QMPackage	protected
log_file_name_	votca::xtp::QMPackage	protected
mo_file_name_	votca::xtp::QMPackage	protected
options_	votca::xtp::QMPackage	protected
ParseLogFile(Orbitals &orbitals)=0	votca::xtp::QMPackage	pure virtual
ParseMOsFile(Orbitals &orbitals)=0	votca::xtp::QMPackage	pure virtual
ParseSpecificOptions(const tools::Property &options)=0	votca::xtp::QMPackage	protectedpure virtual
pLog_	votca::xtp::QMPackage	protected
ReorderMOsBack(const Orbitals &orbitals) const	votca::xtp::QMPackage	protected
ReorderOutput(Orbitals &orbitals) const	votca::xtp::QMPackage	protected
Run()	votca::xtp::QMPackage
run_dir_	votca::xtp::QMPackage	protected
RunActiveDFT()=0	votca::xtp::QMPackage	protectedpure virtual
RunActiveRegion()	votca::xtp::QMPackage
RunDFT()=0	votca::xtp::QMPackage	protectedpure virtual
scratch_dir_	votca::xtp::QMPackage	protected
setCharge(Index charge)	votca::xtp::QMPackage	inline
setInputFileName(const std::string &input_file_name)	votca::xtp::QMPackage	inline
setLog(Logger *pLog)	votca::xtp::QMPackage	inline
setLogFileName(const std::string &log_file_name)	votca::xtp::QMPackage	inline
setMOsFileName(const std::string &mo_file)	votca::xtp::QMPackage	inline
setRunDir(const std::string &run_dir)	votca::xtp::QMPackage	inline
shell_file_name_	votca::xtp::QMPackage	protected
ShellMulitplier() const =0	votca::xtp::QMPackage	protectedpure virtual
ShellReorder() const =0	votca::xtp::QMPackage	protectedpure virtual
spin_	votca::xtp::QMPackage	protected
SplitMultipoles(const StaticSite &site) const	votca::xtp::QMPackage	protected
WriteChargeOption()=0	votca::xtp::QMPackage	protectedpure virtual
WriteInputFile(const Orbitals &orbitals)=0	votca::xtp::QMPackage	pure virtual
~QMPackage()=default	votca::xtp::QMPackage	virtual