Class Scine::Utils::LcaoUtil::MolecularOrbitalsManipulation¶
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class
MolecularOrbitalsManipulation
¶ Class for transformations on molecular orbitals.
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struct
DeprecatedMix
¶ Struct to specify Mixing. Given two orbitals, they will be mixed for the generation of the density matrix. Thereby, lowLyingOrbitalNotToFill is going to be -1 (HOMO), -2, -3, -4, … and highLyingOrbitalToFill is going to be +1 (LUMO), +2, +3, +4, … angleInRad_ specifies the angle with which they will be mixed (0 doesn’t do anything, pi/2 swaps them).
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struct
DeprecatedSwap
¶ Struct to specify swaps. Given two orbitals, they will be switched for the generation of the density matrix. Thereby, lowLyingOrbitalNotToFill is going to be -1 (HOMO), -2, -3, -4, … and highLyingOrbitalToFill is going to be +1 (LUMO), +2, +3, +4, …
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struct
Mix
¶ Struct to specify Mixing. Given two orbitals, they will be mixed. angleInRad_ specifies the angle with which they will be mixed (0 doesn’t do anything, pi/2 swaps them).
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struct
Swap
¶ Struct to specify swaps. Given two orbitals, they will be swapped.
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struct