#include <occ/core/linear_algebra.h>
#include <occ/gto/shell.h>

Include dependency graph for localization.h:

Classes
struct	occ::qm::PipekMezeySettings

struct	occ::qm::LocalizedOrbitals
	Orbitals localized by an orthogonal rotation of the input set. More...

Namespaces
namespace	occ

namespace	occ::qm
	quantum mechanics/quantum chemistry functionality including Hartree-Fock and more

Enumerations
enum class	occ::qm::PopulationKind { occ::qm::Mulliken , occ::qm::Lowdin }
	Atomic population entering the Pipek-Mezey functional. More...

Functions
LocalizedOrbitals	occ::qm::pipek_mezey (const AOBasis &basis, const Mat &S, const Mat &C, const PipekMezeySettings &settings={})
	Pipek-Mezey localization (Pipek & Mezey, JCP 90, 4916 (1989)) of the columns of C by Jacobi sweeps: maximizes sum_k sum_A (q_A^k)^2, the atomic populations of each orbital, over rotations among the columns of C.

LocalizedOrbitals	occ::qm::pipek_mezey (const Wavefunction &wfn, int n_frozen=0, const PipekMezeySettings &settings={})
	Pipek-Mezey localization of the occupied orbitals of a closed-shell restricted wavefunction, the n_frozen lowest left out.

Classes

Namespaces