atomscf.scf.SCFResult

class atomscf.scf.SCFResult(converged, iterations, eps_by_l_sigma, u_by_l_sigma, n_up, n_dn, v_h, v_x_up, v_x_dn, v_c_up=None, v_c_dn=None, energies=None)[源代码]

SCF 结果容器。

参数:

converged (bool)
iterations (int)
eps_by_l_sigma (Dict[Tuple[int, str], ndarray])
u_by_l_sigma (Dict[Tuple[int, str], ndarray])
n_up (ndarray)
n_dn (ndarray)
v_h (ndarray)
v_x_up (ndarray)
v_x_dn (ndarray)
v_c_up (ndarray | None)
v_c_dn (ndarray | None)
energies (dict | None)

__init__(converged, iterations, eps_by_l_sigma, u_by_l_sigma, n_up, n_dn, v_h, v_x_up, v_x_dn, v_c_up=None, v_c_dn=None, energies=None)

参数:

converged (bool)
iterations (int)
eps_by_l_sigma (Dict[Tuple[int, str], ndarray])
u_by_l_sigma (Dict[Tuple[int, str], ndarray])
n_up (ndarray)
n_dn (ndarray)
v_h (ndarray)
v_x_up (ndarray)
v_x_dn (ndarray)
v_c_up (ndarray | None)
v_c_dn (ndarray | None)
energies (dict | None)

返回类型:

None

Methods

__init__(converged, iterations, ...[, ...])

Attributes

`energies`
`v_c_dn`
`v_c_up`
`converged`
`iterations`
`eps_by_l_sigma`
`u_by_l_sigma`
`n_up`
`n_dn`
`v_h`
`v_x_up`
`v_x_dn`

converged: bool

iterations: int

eps_by_l_sigma: Dict[Tuple[int, str], ndarray]

u_by_l_sigma: Dict[Tuple[int, str], ndarray]

n_up: ndarray

n_dn: ndarray

v_h: ndarray

v_x_up: ndarray

v_x_dn: ndarray

v_c_up: ndarray | None = None

v_c_dn: ndarray | None = None

energies: dict | None = None

__init__(converged, iterations, eps_by_l_sigma, u_by_l_sigma, n_up, n_dn, v_h, v_x_up, v_x_dn, v_c_up=None, v_c_dn=None, energies=None)

参数:

converged (bool)
iterations (int)
eps_by_l_sigma (Dict[Tuple[int, str], ndarray])
u_by_l_sigma (Dict[Tuple[int, str], ndarray])
n_up (ndarray)
n_dn (ndarray)
v_h (ndarray)
v_x_up (ndarray)
v_x_dn (ndarray)
v_c_up (ndarray | None)
v_c_dn (ndarray | None)
energies (dict | None)

返回类型:

None