occ_mainpage.h File Reference

Namespaces
namespace	occ::core
	fundamental functionality for linear algebra, utilities, molecules and more
namespace	occ::constants
	definitions of scientific and math constants
namespace	occ::crystal
	functionality related to periodic crystal structures, space groups, symmetry operations
namespace	occ::density
	functionality related to evaluation of electron density
namespace	occ::dft
	functionality related to Kohn-Sham density functional theory
namespace	occ::disp
	dispersion corrections
namespace	occ::geometry
	computational geometry functionality - marching cubes, Morton codes etc.
namespace	occ::gto
	evaluation Gaussian-type orbitals, their derivatives etc.
namespace	occ::interaction
	interactions energies including CrystalExplorer model energies
namespace	occ::io
	file input and output module including reading wavefunction files
namespace	occ::log
	logging for debug output, warnings, errors etc.
namespace	occ::main
	main module for functionaliity related to single point energies etc.
namespace	occ::parallel
	main module for functionaliity parallelism - threads etc.
namespace	occ::qm
	quantum mechanics/quantum chemistry functionality including Hartree-Fock and more
namespace	occ::scf
	self-consistent field implementation
namespace	occ::sht
	spherical harmonic transforms
namespace	occ::slater
	evaluation of Slater-type orbitals, their derivatives etc.
namespace	occ::solvent
	solvation models for correction of QM methods (implicit only for now)
namespace	occ::timing
	routines for global timers, timers of sections and more