Class Scine::Utils::MolecularOrbitals¶
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class
MolecularOrbitals
¶ Class for the coefficient (molecular orbital) matrix. Contains all the eigenfunctions (molecular orbitals) produced when solving the (generalized) eigenvalue problem. The contained matrices are therefore quadratic; their dimension is the number of basis functions. TODO: Take SingleParticleEnergies inside this class?
Public Functions
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void
makeUnrestricted
()¶ If the molecular orbitals are restricted, transforms them into unrestricted ones.
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MolecularOrbitals
toUnrestricted
() const¶ Return a copy of the orbitals, transformed to the unrestricted variant if needed.
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bool
isValid
() const¶ - Return
true if the MO’s are valid and can be used, for instance, for the density matrix generation.
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void
invalidate
()¶ Reinitialize the MO’s, for instance if the molecular structure changes.
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void