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

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

AddRegion(const MMRegion &mmregion)votca::xtp::QMPackageinline
basisset_name_votca::xtp::QMPackageprotected
charge_votca::xtp::QMPackageprotected
CheckLogFile()votca::xtp::XTPDFT
CleanUp() finalvotca::xtp::XTPDFTvirtual
cleanup_votca::xtp::QMPackageprotected
externalsites_votca::xtp::QMPackageprotected
GetCharges() const finalvotca::xtp::XTPDFTinlinevirtual
GetLineAndSplit(std::ifstream &input_file, const std::string separators) constvotca::xtp::QMPackageprotected
getLogFile() constvotca::xtp::QMPackageinline
getMOFile() constvotca::xtp::QMPackageinline
getPackageName() const finalvotca::xtp::XTPDFTinlinevirtual
GetPolarizability() const finalvotca::xtp::XTPDFTinlinevirtual
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
multipliers_votca::xtp::XTPDFTprivate
options_votca::xtp::QMPackageprotected
orbitals_votca::xtp::XTPDFTprivate
ParseLogFile(Orbitals &orbitals) finalvotca::xtp::XTPDFTvirtual
ParseMOsFile(Orbitals &orbitals) finalvotca::xtp::XTPDFTvirtual
ParseSpecificOptions(const tools::Property &options) finalvotca::xtp::XTPDFTprotectedvirtual
pLog_votca::xtp::QMPackageprotected
reorderList_votca::xtp::XTPDFTprivate
ReorderMOsBack(const Orbitals &orbitals) constvotca::xtp::QMPackageprotected
ReorderOutput(Orbitals &orbitals) constvotca::xtp::QMPackageprotected
Run()votca::xtp::QMPackage
run_dir_votca::xtp::QMPackageprotected
RunActiveDFT() finalvotca::xtp::XTPDFTvirtual
RunActiveRegion()votca::xtp::QMPackage
RunDFT() finalvotca::xtp::XTPDFTvirtual
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::XTPDFTinlineprotectedvirtual
ShellReorder() const finalvotca::xtp::XTPDFTinlineprotectedvirtual
spin_votca::xtp::QMPackageprotected
SplitMultipoles(const StaticSite &site) constvotca::xtp::QMPackageprotected
WriteChargeOption() finalvotca::xtp::XTPDFTinlineprivatevirtual
WriteInputFile(const Orbitals &orbitals) finalvotca::xtp::XTPDFTvirtual
xtpdft_options_votca::xtp::XTPDFTprivate
~QMPackage()=defaultvotca::xtp::QMPackagevirtual
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