File SettingsNames.h

Copyright

This code is licensed under the 3-clause BSD license.

Copyright ETH Zurich, Laboratory for Physical Chemistry, Reiher Group.

See LICENSE.txt for details.

namespace Scine

This header file contains functions that allow for common notation for common things that can be done at a different degree of derivatives.

This header contains alias definitions defining which classes to use for the different degrees of derivatives.

namespace Utils

namespace SettingsNames

Variables

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 *NDDODipoleApproximation = "nddo_dipole"

constexpr const char *parameterFile = "parameter_file"

constexpr const char *parameterRootDirectory = "parameter_root"

struct SCFMixers

#include <SettingsNames.h>

Struct to contain the name of the mixers available.

Public Static Attributes

constexpr const char *noMixer = "no_mixer"

constexpr const char *diis = "diis"

constexpr const char *ediis = "ediis"

constexpr const char *ediisDiis = "ediis_diis"

struct LogLevels

#include <SettingsNames.h>

Struct to contain the name of the level of verbosity for the logger.

Public Static Attributes

constexpr const char *none = "none"

constexpr const char *trace = "trace"

constexpr const char *debug = "debug"

constexpr const char *info = "info"

constexpr const char *warning = "warning"

constexpr const char *error = "error"

constexpr const char *fatal = "fatal"