votca 2024.2-dev
Loading...
Searching...
No Matches
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::QMPackageinline
basisset_name_votca::xtp::QMPackageprotected
charge_votca::xtp::QMPackageprotected
CleanUp()=0votca::xtp::QMPackagepure virtual
cleanup_votca::xtp::QMPackageprotected
externalsites_votca::xtp::QMPackageprotected
GetCharges() const =0votca::xtp::QMPackagepure virtual
GetLineAndSplit(std::ifstream &input_file, const std::string separators) constvotca::xtp::QMPackageprotected
getLogFile() constvotca::xtp::QMPackageinline
getMOFile() constvotca::xtp::QMPackageinline
getPackageName() const =0votca::xtp::QMPackagepure virtual
GetPolarizability() const =0votca::xtp::QMPackagepure virtual
GuessRequested() constvotca::xtp::QMPackageinline
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
log_file_name_votca::xtp::QMPackageprotected
mo_file_name_votca::xtp::QMPackageprotected
options_votca::xtp::QMPackageprotected
ParseLogFile(Orbitals &orbitals)=0votca::xtp::QMPackagepure virtual
ParseMOsFile(Orbitals &orbitals)=0votca::xtp::QMPackagepure virtual
ParseSpecificOptions(const tools::Property &options)=0votca::xtp::QMPackageprotectedpure virtual
pLog_votca::xtp::QMPackageprotected
ReorderMOsBack(const Orbitals &orbitals) constvotca::xtp::QMPackageprotected
ReorderOutput(Orbitals &orbitals) constvotca::xtp::QMPackageprotected
Run()votca::xtp::QMPackage
run_dir_votca::xtp::QMPackageprotected
RunActiveDFT()=0votca::xtp::QMPackageprotectedpure virtual
RunActiveRegion()votca::xtp::QMPackage
RunDFT()=0votca::xtp::QMPackageprotectedpure virtual
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 =0votca::xtp::QMPackageprotectedpure virtual
ShellReorder() const =0votca::xtp::QMPackageprotectedpure virtual
spin_votca::xtp::QMPackageprotected
SplitMultipoles(const StaticSite &site) constvotca::xtp::QMPackageprotected
WriteChargeOption()=0votca::xtp::QMPackageprotectedpure virtual
WriteInputFile(const Orbitals &orbitals)=0votca::xtp::QMPackagepure virtual
~QMPackage()=defaultvotca::xtp::QMPackagevirtual
Generated by doxygen 1.12.0