votca 2024.2-dev
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votca::xtp::Orca Member List

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

AddRegion(const MMRegion &mmregion)votca::xtp::QMPackageinline
basisset_name_votca::xtp::QMPackageprotected
charge_votca::xtp::QMPackageprotected
CheckLogFile()votca::xtp::Orca
CleanUp() overridevotca::xtp::Orcavirtual
cleanup_votca::xtp::QMPackageprotected
convergence_map_votca::xtp::Orcaprivate
CreateInputSection(const std::string &key) constvotca::xtp::Orcaprivate
externalsites_votca::xtp::QMPackageprotected
GetCharges() const overridevotca::xtp::Orcavirtual
GetCoordinates(T &mol, std::string &line, std::ifstream &input_file) constvotca::xtp::Orcaprivate
GetLineAndSplit(std::ifstream &input_file, const std::string separators) constvotca::xtp::QMPackageprotected
getLogFile() constvotca::xtp::QMPackageinline
getMOFile() constvotca::xtp::QMPackageinline
GetOrcaFunctionalName() constvotca::xtp::Orcaprivate
getPackageName() const overridevotca::xtp::Orcainlinevirtual
GetPolarizability() const overridevotca::xtp::Orcavirtual
GuessRequested() constvotca::xtp::QMPackageinline
indent(const double &number)votca::xtp::Orcaprivate
Initialize(const tools::Property &options)votca::xtp::QMPackage
input_file_name_votca::xtp::QMPackageprotected
isLinker(std::string name, std::vector< std::string > linker_names)votca::xtp::QMPackageprotected
KeywordIsSingleLine(const std::string &key) constvotca::xtp::Orcaprivate
log_file_name_votca::xtp::QMPackageprotected
mo_file_name_votca::xtp::QMPackageprotected
multipliers_votca::xtp::Orcaprivate
options_votca::xtp::QMPackageprotected
ParseLogFile(Orbitals &orbitals) overridevotca::xtp::Orcavirtual
ParseMOsFile(Orbitals &orbitals) overridevotca::xtp::Orcavirtual
ParseSpecificOptions(const tools::Property &options) finalvotca::xtp::Orcaprotectedvirtual
pLog_votca::xtp::QMPackageprotected
reorderList_votca::xtp::Orcaprivate
ReorderMOsBack(const Orbitals &orbitals) constvotca::xtp::QMPackageprotected
ReorderOutput(Orbitals &orbitals) constvotca::xtp::QMPackageprotected
Run()votca::xtp::QMPackage
run_dir_votca::xtp::QMPackageprotected
RunActiveDFT() overridevotca::xtp::Orcainlinevirtual
RunActiveRegion()votca::xtp::QMPackage
RunDFT() overridevotca::xtp::Orcavirtual
scratch_dir_votca::xtp::QMPackageprotected
setCharge(Index charge)votca::xtp::QMPackageinline
setInputFileName(const std::string &input_file_name)votca::xtp::QMPackageinline
setLog(Logger *pLog)votca::xtp::QMPackageinline
setLogFileName(const std::string &log_file_name)votca::xtp::QMPackageinline
setMOsFileName(const std::string &mo_file)votca::xtp::QMPackageinline
setRunDir(const std::string &run_dir)votca::xtp::QMPackageinline
shell_file_name_votca::xtp::QMPackageprotected
ShellMulitplier() const finalvotca::xtp::Orcainlineprotectedvirtual
ShellReorder() const finalvotca::xtp::Orcainlineprotectedvirtual
spin_votca::xtp::QMPackageprotected
SplitMultipoles(const StaticSite &site) constvotca::xtp::QMPackageprotected
WriteBackgroundCharges()votca::xtp::Orcaprivate
WriteBasisset(const QMMolecule &qmatoms, std::string &bs_name, std::string &el_file_name)votca::xtp::Orcaprivate
WriteChargeOption() overridevotca::xtp::Orcaprivatevirtual
WriteCoordinates(std::ofstream &inp_file, const QMMolecule &)votca::xtp::Orcaprivate
WriteECP(std::ofstream &inp_file, const QMMolecule &)votca::xtp::Orcaprivate
WriteInputFile(const Orbitals &orbitals) overridevotca::xtp::Orcavirtual
WriteMethod() constvotca::xtp::Orcaprivate
WriteShellScript()votca::xtp::Orca
~QMPackage()=defaultvotca::xtp::QMPackagevirtual
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