Class Scine::Utils::AtomsOrbitalsIndexes¶
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class
AtomsOrbitalsIndexes
¶ Structure containing the information about AO indexes and their corresponding atom indexes. TODO: separate state from construction (addAtom). In principle nextAtom_ and nextAO_ shouldn’t be members of this class.
Public Functions
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void
addAtom
(int nAOs)¶ Add an atom with nAOs atomic orbitals (for setup).
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void
clear
()¶ Clear the structure.
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void
setSize
(int nAtoms)¶ Sets the new number of atoms and resizes members. It is advised to call clear() before.
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int
getNAtoms
() const¶ Get the total number of atoms.
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int
getNAtomicOrbitals
() const¶ Get the total number of atomic orbitals.
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int
getNOrbitals
(int atomicIndex) const¶ Get the number of atomic orbitals for a given atom index.
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int
getFirstOrbitalIndex
(int atomicIndex) const¶ Get the index of the first atomic orbital for a given atom index.
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void