Class Scine::Utils::MultipleScfSolutions::RandomOrbitalMixer¶
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class
RandomOrbitalMixer
¶ Class to randomly mix randomly chosen molecular orbitals. In the restricted case, the alphaHomo_ and betaHomo_ are both holding the value for restrictedHomo_.
Public Functions
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RandomOrbitalMixer
(MolecularOrbitals &orbitals, int nRestrictedElectrons)¶ Constructor for the restricted case.
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RandomOrbitalMixer
(MolecularOrbitals &orbitals, int nAlphaElectrons, int nBetaElectrons)¶ Constructor for the unrestricted case.
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void
considerOnlyOrbitalsCloseToFrontierOrbitals
(int numberToConsider)¶ - numberToConsider Will be the same both for occupied and virtual orbitals.
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