vibeqc.PeriodicRHFMultiKEwaldResult

class vibeqc.PeriodicRHFMultiKEwaldResult(energy, e_electronic, e_nuclear, n_iter, converged, mo_energies, mo_coeffs, fock, overlap, hcore, density, scf_trace=<factory>, omega=0.0, grid_shape=(0, 0, 0), smearing_temperature=0.0, fermi_level=0.0, entropy=0.0, free_energy=0.0, occupations=<factory>)

Bases: object

Result of run_rhf_periodic_multi_k_ewald3d().

Per-cell quantities (energy, e_electronic, e_nuclear) and per-k matrices (mo_energies, mo_coeffs, fock, overlap, hcore) alongside the converged real-space density D_real.

Parameters:

• energy (float)

• e_electronic (float)

• e_nuclear (float)

• n_iter (int)

• converged (bool)

• mo_energies (List[ndarray])

• mo_coeffs (List[ndarray])

• fock (List[ndarray])

• overlap (List[ndarray])

• hcore (List[ndarray])

• density (vibeqc._vibeqc_core.LatticeMatrixSet)

• scf_trace (List[vibeqc._vibeqc_core.SCFIteration])

• omega (float)

• grid_shape (Tuple[int, int, int])

• smearing_temperature (float)

• fermi_level (float)

• entropy (float)

• free_energy (float)

• occupations (List[ndarray])

__init__(energy, e_electronic, e_nuclear, n_iter, converged, mo_energies, mo_coeffs, fock, overlap, hcore, density, scf_trace=<factory>, omega=0.0, grid_shape=(0, 0, 0), smearing_temperature=0.0, fermi_level=0.0, entropy=0.0, free_energy=0.0, occupations=<factory>)

Parameters:

• energy (float)

• e_electronic (float)

• e_nuclear (float)

• n_iter (int)

• converged (bool)

• mo_energies (List[ndarray])

• mo_coeffs (List[ndarray])

• fock (List[ndarray])

• overlap (List[ndarray])

• hcore (List[ndarray])

• density (vibeqc._vibeqc_core.LatticeMatrixSet)

• scf_trace (List[vibeqc._vibeqc_core.SCFIteration])

• omega (float)

• grid_shape (Tuple[int, int, int])

• smearing_temperature (float)

• fermi_level (float)

• entropy (float)

• free_energy (float)

• occupations (List[ndarray])

Return type:

None

Methods

__init__(energy, e_electronic, e_nuclear, ...)

Attributes

entropy
fermi_level
free_energy
grid_shape
omega
smearing_temperature
energy
e_electronic
e_nuclear
n_iter
converged
mo_energies
mo_coeffs
fock
overlap
hcore
density
scf_trace
occupations

energy: float

e_electronic: float

e_nuclear: float

n_iter: int

converged: bool

mo_energies: List[ndarray]

mo_coeffs: List[ndarray]

fock: List[ndarray]

overlap: List[ndarray]

hcore: List[ndarray]

density: vibeqc._vibeqc_core.LatticeMatrixSet

scf_trace: List[vibeqc._vibeqc_core.SCFIteration]

omega: float = 0.0

grid_shape: Tuple[int, int, int] = (0, 0, 0)

smearing_temperature: float = 0.0

fermi_level: float = 0.0

entropy: float = 0.0

free_energy: float = 0.0

occupations: List[ndarray]