Namespace Scine::Utils::SettingsNames¶

namespace SettingsNames

Variables

constexpr const char *timeStepInFemtoseconds = "MD_time_step"

constexpr const char *integrationAlgorithm = "MD_integration_scheme"

constexpr const char *temperatureBath = "temperature_bath"

constexpr const char *targetTemperature = "target_temperature"

constexpr const char *relaxationTimeFactor = "relaxation_time_factor"

constexpr const char *numberOfMDSteps = "number_MD_steps"

constexpr const char *recordFrequency = "record_frequency"

constexpr const char *linearMomentumRemovalFrequency = "linear_momentum_removal_frequency"

constexpr const char *angularMomentumRemovalFrequency = "angular_momentum_removal_frequency"

constexpr const char *saveVelocities = "save_velocities"

constexpr const char *molecularCharge = "molecular_charge": SettingsNames provides a consistent list of settings names throughout the whole module.

constexpr const char *spinMultiplicity = "spin_multiplicity"

constexpr const char *unrestrictedCalculation = "unrestricted_calculation"

constexpr const char *selfConsistanceCriterion = "self_consistence_criterion"

constexpr const char *maxIterations = "max_scf_iterations"

constexpr const char *mixer = "scf_mixer"

constexpr const char *loggerVerbosity = "log"

constexpr const char *temperature = "temperature"

constexpr const char *davidsonForGroundState = "davidson_for_ground_state"

constexpr const char *NDDODipoleApproximation = "nddo_dipole"

constexpr const char *parameterFile = "parameter_file"

constexpr const char *parameterRootDirectory = "parameter_root"

constexpr const char *method = "method"

constexpr const char *basisSet = "basis_set"

constexpr const char *numberOfEigenstates = "number_eigenstates": @brief Settings for linear response time dependent methods.

constexpr const char *initialSubspaceDimension = "initial_subspace_dimension"

constexpr const char *useSparseImplementation = "LRTD_sparse_implementation"

constexpr const char *spinBlock = "spin_block"

constexpr const char *directness = "directness"

struct ScfMixers: #include <SettingsNames.h>
Struct to contain the name of the mixers available.

struct LogLevels: #include <SettingsNames.h>
Struct to contain the name of the level of verbosity for the logger.