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.
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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.
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namespace
Utils
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namespace
SettingsNames
Variables
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constexpr const char *
molecularCharge
= "molecular_charge"¶ SettingsNames provides a consistent list of settings names throughout the whole module.
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constexpr const char *
spinMultiplicity
= "spin_multiplicity"¶
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constexpr const char *
unrestrictedCalculation
= "unrestricted_calculation"¶
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constexpr const char *
selfConsistanceCriterion
= "self_consistence_criterion"¶
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constexpr const char *
maxIterations
= "max_scf_iterations"¶
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constexpr const char *
mixer
= "scf_mixer"¶
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constexpr const char *
loggerVerbosity
= "log"¶
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constexpr const char *
temperature
= "temperature"¶
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constexpr const char *
davidsonForGroundState
= "davidson_for_ground_state"¶
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constexpr const char *
NDDODipoleApproximation
= "nddo_dipole"¶
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constexpr const char *
parameterFile
= "parameter_file"¶
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constexpr const char *
parameterRootDirectory
= "parameter_root"¶
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constexpr const char *
method
= "method"¶
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constexpr const char *
basisSet
= "basis_set"¶
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constexpr const char *
numberOfEigenstates
= "number_eigenstates"¶ @brief Settings for linear response time dependent methods.
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constexpr const char *
initialSubspaceDimension
= "initial_subspace_dimension"¶
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constexpr const char *
useSparseImplementation
= "LRTD_sparse_implementation"¶
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constexpr const char *
spinBlock
= "spin_block"¶
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constexpr const char *
directness
= "directness"¶
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struct
ScfMixers
¶ - #include <SettingsNames.h>
Struct to contain the name of the mixers available.
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struct
LogLevels
¶ - #include <SettingsNames.h>
Struct to contain the name of the level of verbosity for the logger.
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struct
SpinBlocks
¶
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struct
Directness
¶
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constexpr const char *
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namespace
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namespace