vibeqc.PBCGDFResult¶

class vibeqc.PBCGDFResult(energy, e_electronic, e_nuclear, e_coulomb, e_hf_exchange, e_exxdiv, n_iter, converged, mo_energies, mo_coeffs, density, fock, overlap, hcore=<factory>, scf_trace=<factory>, aux_basis_name='', n_aux=0, n_fit=0, madelung_constant=0.0, exxdiv='ewald', compcell_eta=0.2, backend='pbc-gdf-compcell')[source]¶

Bases: object

SCF result from run_pbc_gdf_rhf().

Parameters:

energy (float)
e_electronic (float)
e_nuclear (float)
e_coulomb (float)
e_hf_exchange (float)
e_exxdiv (float)
n_iter (int)
converged (bool)
mo_energies (ndarray)
mo_coeffs (ndarray)
density (ndarray)
fock (ndarray)
overlap (ndarray)
hcore (ndarray)
scf_trace (List[vibeqc._vibeqc_core.SCFIteration])
aux_basis_name (str)
n_aux (int)
n_fit (int)
madelung_constant (float)
exxdiv (str)
compcell_eta (float)
backend (str)

__init__(energy, e_electronic, e_nuclear, e_coulomb, e_hf_exchange, e_exxdiv, n_iter, converged, mo_energies, mo_coeffs, density, fock, overlap, hcore=<factory>, scf_trace=<factory>, aux_basis_name='', n_aux=0, n_fit=0, madelung_constant=0.0, exxdiv='ewald', compcell_eta=0.2, backend='pbc-gdf-compcell')¶

Parameters:

energy (float)
e_electronic (float)
e_nuclear (float)
e_coulomb (float)
e_hf_exchange (float)
e_exxdiv (float)
n_iter (int)
converged (bool)
mo_energies (ndarray)
mo_coeffs (ndarray)
density (ndarray)
fock (ndarray)
overlap (ndarray)
hcore (ndarray)
scf_trace (List[vibeqc._vibeqc_core.SCFIteration])
aux_basis_name (str)
n_aux (int)
n_fit (int)
madelung_constant (float)
exxdiv (str)
compcell_eta (float)
backend (str)

Return type:

None

Methods

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

Attributes

`aux_basis_name`
`backend`
`compcell_eta`
`exxdiv`
`madelung_constant`
`n_aux`
`n_fit`
`energy`
`e_electronic`
`e_nuclear`
`e_coulomb`
`e_hf_exchange`
`e_exxdiv`
`n_iter`
`converged`
`mo_energies`
`mo_coeffs`
`density`
`fock`
`overlap`
`hcore`
`scf_trace`

energy: float¶

e_electronic: float¶

e_nuclear: float¶

e_coulomb: float¶

e_hf_exchange: float¶

e_exxdiv: float¶

n_iter: int¶

converged: bool¶

mo_energies: ndarray¶

mo_coeffs: ndarray¶

density: ndarray¶

fock: ndarray¶

overlap: ndarray¶

hcore: ndarray¶

scf_trace: List[vibeqc._vibeqc_core.SCFIteration]¶

aux_basis_name: str = ''¶

n_aux: int = 0¶

n_fit: int = 0¶

madelung_constant: float = 0.0¶

exxdiv: str = 'ewald'¶

compcell_eta: float = 0.2¶

backend: str = 'pbc-gdf-compcell'¶