File AtomsOrbitalsIndexes.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.
-
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.
-
namespace
Utils -
class
AtomsOrbitalsIndexes - #include <AtomsOrbitalsIndexes.h>
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
-
AtomsOrbitalsIndexes(int nAtoms = 0)¶
-
void
addAtom(int nAOs) Add an atom with nAOs atomic orbitals (for setup).
-
void
clear() Clear the structure.
-
void
setSize(int nAtoms) Sets the new number of atoms and resizes members. It is advised to call clear() before.
-
int
getNAtoms() const Get the total number of atoms.
-
int
getNAtomicOrbitals() const Get the total number of atomic orbitals.
-
int
getNOrbitals(int atomicIndex) const Get the number of atomic orbitals for a given atom index.
-
int
getFirstOrbitalIndex(int atomicIndex) const Get the index of the first atomic orbital for a given atom index.
-
-
class
-
namespace