Class Scine::Utils::UniversalSettings::SettingPopulator¶
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class
SettingPopulator
¶ This class populates the common settings of many calculators.
These settings include molecular charge, spin multiplicity, restricted/unrestricted formalism, and SCF options. It populates a Utils::UniversalSettings::DescriptorCollection with default values.
Public Static Functions
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static void
populateLCAOSettings
(SettingsCollection &settings)¶ Populate Settings in the by-reference argument with default settings common to all LCAO methods.
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static void
populateSCFSettings
(SettingsCollection &settings)¶ Populate Settings in the by-reference argument with default settings common to all SCF methods.
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static void
populateSemiEmpiricalSettings
(SettingsCollection &settings, std::string defaultParameterFile = "parameter.xml")¶ Populate Settings in the by-reference argument with default settings common to all SemiEmpirical methods.
Here the parameter files settings are set. In order for this to work SPARROWInitializer::initialize() must already be called.
- Parameters
defaultParameterFile
: describes the default name of the parameter for a semi-empirical method. For NDDO methods it is usually parameter.xml, for DFTB it is different.
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static Utils::scf_mixer_t
stringToSCFMixer
(const std::string &scfMixerName)¶ This function converts a mixer name into a mixer type.
- Return
a Util::scf_mixer_t, the type of a scf mixer.
- Parameters
scfMixerName
: Name of the mixer type.
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static std::string
scfMixerToString
(Utils::scf_mixer_t mixerType)¶ This function converts a mixer type into a mixer name.
- Return
a std::string containing the name of the scf mixer.
- Parameters
scfMixerType
: Type of the scf mixer.
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static Utils::Log::severity_level
stringToLogLevel
(const std::string &logVerbosityString)¶ This function converts a log verbosity string into a severity_level type.
- Return
Utils::Log::severity_level The severity_level type corresponding to the given string.
- Parameters
logVerbosityString
: Name of the log verbosity level.
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static void