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', gradient=None, e_xc=0.0, functional='', apply_aft_correction=True, v_ne_backend='analytic_ft', v_ne_ke_cutoff=200.0, gdf_rcut_strategy='pyscf_auto', gdf_rcut_precision=1e-08, gdf_linear_dep_threshold=1e-09, gdf_lattice_cutoff_bohr=15.0, gdf_nuclear_cutoff_bohr=25.0, gdf_fit_cutoff_2c=nan, gdf_fit_cutoff_3c=nan, aux_basis_fingerprint='')[source]¶

Bases: object

SCF result from run_pbc_gdf_rhf() / run_pbc_gdf_rks().

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)
gradient (ndarray | None)
e_xc (float)
functional (str)
apply_aft_correction (bool)
v_ne_backend (str)
v_ne_ke_cutoff (float)
gdf_rcut_strategy (str | None)
gdf_rcut_precision (float)
gdf_linear_dep_threshold (float)
gdf_lattice_cutoff_bohr (float)
gdf_nuclear_cutoff_bohr (float)
gdf_fit_cutoff_2c (float)
gdf_fit_cutoff_3c (float)
aux_basis_fingerprint (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', gradient=None, e_xc=0.0, functional='', apply_aft_correction=True, v_ne_backend='analytic_ft', v_ne_ke_cutoff=200.0, gdf_rcut_strategy='pyscf_auto', gdf_rcut_precision=1e-08, gdf_linear_dep_threshold=1e-09, gdf_lattice_cutoff_bohr=15.0, gdf_nuclear_cutoff_bohr=25.0, gdf_fit_cutoff_2c=nan, gdf_fit_cutoff_3c=nan, aux_basis_fingerprint='')¶

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)
gradient (ndarray | None)
e_xc (float)
functional (str)
apply_aft_correction (bool)
v_ne_backend (str)
v_ne_ke_cutoff (float)
gdf_rcut_strategy (str | None)
gdf_rcut_precision (float)
gdf_linear_dep_threshold (float)
gdf_lattice_cutoff_bohr (float)
gdf_nuclear_cutoff_bohr (float)
gdf_fit_cutoff_2c (float)
gdf_fit_cutoff_3c (float)
aux_basis_fingerprint (str)

Return type:

None

Methods

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

Attributes

`apply_aft_correction`
`aux_basis_fingerprint`
`aux_basis_name`
`backend`
`compcell_eta`
`e_xc`
`exxdiv`
`functional`
`gdf_fit_cutoff_2c`
`gdf_fit_cutoff_3c`
`gdf_lattice_cutoff_bohr`
`gdf_linear_dep_threshold`
`gdf_nuclear_cutoff_bohr`
`gdf_rcut_precision`
`gdf_rcut_strategy`
`gradient`
`madelung_constant`
`n_aux`
`n_fit`
`v_ne_backend`
`v_ne_ke_cutoff`
`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'¶

gradient: ndarray | None = None¶

e_xc: float = 0.0¶

functional: str = ''¶

apply_aft_correction: bool = True¶

v_ne_backend: str = 'analytic_ft'¶

v_ne_ke_cutoff: float = 200.0¶

gdf_rcut_strategy: str | None = 'pyscf_auto'¶

gdf_rcut_precision: float = 1e-08¶

gdf_linear_dep_threshold: float = 1e-09¶

gdf_lattice_cutoff_bohr: float = 15.0¶

gdf_nuclear_cutoff_bohr: float = 25.0¶

gdf_fit_cutoff_2c: float = nan¶

gdf_fit_cutoff_3c: float = nan¶

aux_basis_fingerprint: str = ''¶