Class Scine::Utils::UniversalSettings::SettingPopulator

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

static void populateLcaoSettings(SettingsCollection &settings)

Populate Settings in the by-reference argument with default settings common to all LCAO methods.

static void populateScfSettings(SettingsCollection &settings)

Populate Settings in the by-reference argument with default settings common to all SCF methods.

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.

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.

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.