orb.h File Reference

#include <occ/core/linear_algebra.h>
#include <occ/qm/spinorbital.h>

Include dependency graph for orb.h:

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

Functions
auto	occ::qm::orb::occupied_restricted (Eigen::Ref< const Mat > orbitals, size_t num_occ)
auto	occ::qm::orb::occupied_restricted_fractional (Eigen::Ref< const Mat > orbitals, Eigen::Ref< const Vec > occupations)
auto	occ::qm::orb::occupied_unrestricted (Eigen::Ref< const Mat > orbitals, size_t num_alpha, size_t num_beta)
auto	occ::qm::orb::occupied_unrestricted_fractional (Eigen::Ref< const Mat > orbitals, Eigen::Ref< const Vec > occupations)
auto	occ::qm::orb::weighted_density_matrix_restricted (Eigen::Ref< const Mat > orbitals, Eigen::Ref< const Vec > weights)
auto	occ::qm::orb::weighted_density_matrix_unrestricted (Eigen::Ref< const Mat > orbitals, Eigen::Ref< const Vec > weights)
auto	occ::qm::orb::density_matrix_restricted (Eigen::Ref< const Mat > occupied_orbitals)
auto	occ::qm::orb::density_matrix_unrestricted (Eigen::Ref< const Mat > occupied_orbitals, size_t num_alpha, size_t num_beta)
auto	occ::qm::orb::density_matrix_general (Eigen::Ref< const Mat > occupied_orbitals)