vibeqc.PeriodicRKSEwaldResult¶

class vibeqc.PeriodicRKSEwaldResult(energy, e_electronic, e_nuclear, e_xc, e_coulomb, e_hf_exchange, n_iter, converged, mo_energies, mo_coeffs, density, fock, overlap, functional='', scf_trace=<factory>, omega=0.0, grid_shape=(0, 0, 0))[source]¶

Bases: object

Result of run_rks_periodic_gamma_ewald3d().

Structurally parallel to PeriodicKSResult (the C++ DIRECT_TRUNCATED RKS result) but carries Ewald-specific bookkeeping (omega, grid_shape) and a separate XC-energy field. All matrices are at Γ (no Bloch sums).

Parameters:

energy (float)
e_electronic (float)
e_nuclear (float)
e_xc (float)
e_coulomb (float)
e_hf_exchange (float)
n_iter (int)
converged (bool)
mo_energies (ndarray)
mo_coeffs (ndarray)
density (ndarray)
fock (ndarray)
overlap (ndarray)
functional (str)
scf_trace (List[vibeqc._vibeqc_core.SCFIteration])
omega (float)
grid_shape (Tuple[int, int, int])

__init__(energy, e_electronic, e_nuclear, e_xc, e_coulomb, e_hf_exchange, n_iter, converged, mo_energies, mo_coeffs, density, fock, overlap, functional='', scf_trace=<factory>, omega=0.0, grid_shape=(0, 0, 0))¶

Parameters:

energy (float)
e_electronic (float)
e_nuclear (float)
e_xc (float)
e_coulomb (float)
e_hf_exchange (float)
n_iter (int)
converged (bool)
mo_energies (ndarray)
mo_coeffs (ndarray)
density (ndarray)
fock (ndarray)
overlap (ndarray)
functional (str)
scf_trace (List[vibeqc._vibeqc_core.SCFIteration])
omega (float)
grid_shape (Tuple[int, int, int])

Return type:

None

Methods

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

Attributes

`functional`
`grid_shape`
`omega`
`energy`
`e_electronic`
`e_nuclear`
`e_xc`
`e_coulomb`
`e_hf_exchange`
`n_iter`
`converged`
`mo_energies`
`mo_coeffs`
`density`
`fock`
`overlap`
`scf_trace`