slymer::Properties Namespace Reference

Typedefs
using	Properties = std::bitset< 5 >
	Different properties that can be read from electronic structure codes.

Variables
constexpr Properties	Atoms = 1 << 1
	The atoms & positions.
constexpr Properties	Basis = 1 << 0
	The basis set.
constexpr Properties	Energies = 1 << 2
	The MO energies.
constexpr Properties	MOs = 1 << 3
	The MO vector coefficients.
constexpr Properties	None = 0
	No properties.
constexpr Properties	Occupancies = 1 << 4
	MO occupancies.

Typedef Documentation

Properties

using slymer::Properties::Properties = typedef std::bitset<5>

Different properties that can be read from electronic structure codes.

C-style bitflags via (std::bitset) are used for specifying the properties.

Some properties might require reading others, and this framework is designed to facilitate reading multiple properties in one go through the output file(s).

Variable Documentation

Atoms

constexpr Properties slymer::Properties::Atoms = 1 << 1

constexpr

The atoms & positions.

Referenced by slymer::NWChem_Interface::read(), slymer::NWChem_Interface::read_atoms(), and madness::AtomicBasisSet::read_nw_file().

Basis

constexpr Properties slymer::Properties::Basis = 1 << 0

constexpr

The basis set.

Referenced by madness::SCF::initial_guess(), slymer::NWChem_Interface::read(), slymer::NWChem_Interface::read_basis_set(), slymer::NWChem_Interface::read_movecs(), and madness::InitParameters::readnw().

Energies

constexpr Properties slymer::Properties::Energies = 1 << 2

constexpr

The MO energies.

Referenced by madness::SCF::initial_guess(), slymer::NWChem_Interface::read(), slymer::NWChem_Interface::read_movecs(), and madness::InitParameters::readnw().

MOs

constexpr Properties slymer::Properties::MOs = 1 << 3

constexpr

The MO vector coefficients.

Referenced by madness::SCF::initial_guess(), slymer::NWChem_Interface::read(), slymer::NWChem_Interface::read_movecs(), and madness::InitParameters::readnw().

None

constexpr Properties slymer::Properties::None = 0

constexpr

No properties.

Referenced by slymer::NWChem_Interface::read_movecs(), and slymer::ES_Interface::reset().

Occupancies

constexpr Properties slymer::Properties::Occupancies = 1 << 4

constexpr

MO occupancies.

Referenced by madness::SCF::initial_guess(), slymer::NWChem_Interface::read(), slymer::NWChem_Interface::read_movecs(), and madness::InitParameters::readnw().