MADNESS  0.10.1
Typedefs | Variables
slymer::Properties Namespace Reference

Typedefs

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

Variables

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

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

◆ Basis

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

◆ Energies

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

◆ MOs

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

◆ None

constexpr Properties slymer::Properties::None = 0
constexpr

◆ Occupancies

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