Orbitals localized by an orthogonal rotation of the input set. More...

#include <localization.h>

Public Attributes
Mat	C
	localized orbitals (nbf x n), C_in * U

Mat	U
	the orthogonal rotation (n x n)

Mat	populations
	atomic populations q_A of each orbital (natoms x n)

double	functional {0.0}
	sum_k sum_A (q_A^k)^2, maximized

int	sweeps {0}

bool	converged {false}

Detailed Description

Orbitals localized by an orthogonal rotation of the input set.

Member Data Documentation

Mat occ::qm::LocalizedOrbitals::C

localized orbitals (nbf x n), C_in * U

bool occ::qm::LocalizedOrbitals::converged {false}

double occ::qm::LocalizedOrbitals::functional {0.0}

sum_k sum_A (q_A^k)^2, maximized

Mat occ::qm::LocalizedOrbitals::populations

atomic populations q_A of each orbital (natoms x n)

int occ::qm::LocalizedOrbitals::sweeps {0}

Mat occ::qm::LocalizedOrbitals::U

the orthogonal rotation (n x n)

The documentation for this struct was generated from the following file: