MADNESS
0.10.1
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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... | |
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).
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constexpr |
The atoms & positions.
Referenced by slymer::NWChem_Interface::read(), slymer::NWChem_Interface::read_atoms(), and madness::AtomicBasisSet::read_nw_file().
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constexpr |
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constexpr |
The MO energies.
Referenced by madness::SCF::initial_guess(), slymer::NWChem_Interface::read(), slymer::NWChem_Interface::read_movecs(), and madness::InitParameters::readnw().
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constexpr |
The MO vector coefficients.
Referenced by madness::SCF::initial_guess(), slymer::NWChem_Interface::read(), slymer::NWChem_Interface::read_movecs(), and madness::InitParameters::readnw().
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constexpr |
No properties.
Referenced by slymer::NWChem_Interface::read_movecs(), and slymer::ES_Interface::reset().
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constexpr |
MO occupancies.
Referenced by madness::SCF::initial_guess(), slymer::NWChem_Interface::read(), slymer::NWChem_Interface::read_movecs(), and madness::InitParameters::readnw().