hf.h File Reference

#include <optional>
#include <array>
#include <occ/core/energy_components.h>
#include <occ/core/multipole.h>
#include <occ/core/point_charge.h>
#include <occ/numint/grid_settings.h>
#include <occ/qm/integral_engine.h>
#include <occ/qm/integral_engine_df.h>
#include <occ/qm/mo.h>
#include <occ/qm/scf_method.h>
#include <occ/qm/seminumerical_exchange.h>
#include <occ/qm/spinorbital.h>

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Classes
struct	occ::qm::COSXGridSchedule
	ORCA's COSX grid schedule: iterate on a coarse grid, switch to a finer one once the SCF is close (DIIS error below refine_threshold, or converged on the coarse grid), and evaluate the final exchange energy once on the final grid. More...
class	occ::qm::HartreeFock

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