Manages molecular potentials and core projections for quantum chemistry calculations.
This class encapsulates the management of nuclear and core potentials for a given molecule, including the construction of nuclear potentials, application of nonlocal core projectors, and calculation of core projector derivatives. It provides interfaces to access the molecule, core type, and nuclear potential, as well as to perform core projections and apply nonlocal potentials.
Projects the input wavefunctions onto the atomic core orbitals.
This function computes the projection of the given set of wavefunctions (psi) onto the core orbitals of each atom in the molecule. The projection is performed for each atom and each of its core orbitals, accumulating the result in the returned vector of functions. Optionally, the projection can include the core boundary condition factor (Bc).
Parameters
world
The MADNESS World object for parallel execution and data management.
psi
The input vector of real 3D functions (wavefunctions) to be projected.
include_Bc
If true, includes the core boundary condition factor in the projection (default: true).
Returns
A vector of real 3D functions representing the projection of psi onto the core orbitals.
![\[
\sum_i \mathrm{occ}_i \langle \psi_i | \left( \sum_c B_c \frac{d}{dx} | \mathrm{core} \rangle \langle \mathrm{core} | \right) | \psi_i \rangle
\]](form_316_dark.png)
