atomscf.scf_hf.HFSCFGeneralResult

class atomscf.scf_hf.HFSCFGeneralResult(converged, iterations, eigenvalues_by_l, orbitals_by_l, E_total, E_kinetic, E_ext, E_hartree, E_exchange, spin_mode='RHF', eigenvalues_by_l_spin=None, orbitals_by_l_spin=None)[源代码]

通用 HF SCF 结果容器（支持 RHF/UHF）。

参数:

converged (bool)
iterations (int)
eigenvalues_by_l (dict[int, ndarray])
orbitals_by_l (dict[int, list[ndarray]])
E_total (float)
E_kinetic (float)
E_ext (float)
E_hartree (float)
E_exchange (float)
spin_mode (str)
eigenvalues_by_l_spin (dict[tuple[int, str], ndarray] | None)
orbitals_by_l_spin (dict[tuple[int, str], list[ndarray]] | None)

converged

是否收敛

Type:: bool

iterations

实际迭代次数

Type:: int

eigenvalues_by_l

按 l 分组的本征能量（RHF 模式）

Type:: dict[int, np.ndarray]

orbitals_by_l

按 l 分组的占据态波函数（RHF 模式）

Type:: dict[int, list[np.ndarray]]

eigenvalues_by_l_spin

按 (l, spin) 分组的本征能量（UHF 模式）

Type:: dict[tuple[int, str], np.ndarray] | None

orbitals_by_l_spin

按 (l, spin) 分组的占据态波函数（UHF 模式）

Type:: dict[tuple[int, str], list[np.ndarray]] | None

E_total

总能量

Type:: float

E_kinetic

动能

Type:: float

E_ext

外势能

Type:: float

E_hartree

Hartree 能量

Type:: float

E_exchange

交换能量

Type:: float

spin_mode

使用的自旋模式（'RHF' 或 'UHF'）

Type:: str

__init__(converged, iterations, eigenvalues_by_l, orbitals_by_l, E_total, E_kinetic, E_ext, E_hartree, E_exchange, spin_mode='RHF', eigenvalues_by_l_spin=None, orbitals_by_l_spin=None)

参数:

converged (bool)
iterations (int)
eigenvalues_by_l (dict[int, ndarray])
orbitals_by_l (dict[int, list[ndarray]])
E_total (float)
E_kinetic (float)
E_ext (float)
E_hartree (float)
E_exchange (float)
spin_mode (str)
eigenvalues_by_l_spin (dict[tuple[int, str], ndarray] | None)
orbitals_by_l_spin (dict[tuple[int, str], list[ndarray]] | None)

返回类型:

None

Methods

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

Attributes

`eigenvalues_by_l_spin`
`orbitals_by_l_spin`
`spin_mode`
`converged`
`iterations`
`eigenvalues_by_l`
`orbitals_by_l`
`E_total`
`E_kinetic`
`E_ext`
`E_hartree`
`E_exchange`

converged: bool

iterations: int

eigenvalues_by_l: dict[int, ndarray]

orbitals_by_l: dict[int, list[ndarray]]

E_total: float

E_kinetic: float

E_ext: float

E_hartree: float

E_exchange: float

spin_mode: str = 'RHF'

eigenvalues_by_l_spin: dict[tuple[int, str], ndarray] | None = None

orbitals_by_l_spin: dict[tuple[int, str], list[ndarray]] | None = None

__init__(converged, iterations, eigenvalues_by_l, orbitals_by_l, E_total, E_kinetic, E_ext, E_hartree, E_exchange, spin_mode='RHF', eigenvalues_by_l_spin=None, orbitals_by_l_spin=None)

参数:

converged (bool)
iterations (int)
eigenvalues_by_l (dict[int, ndarray])
orbitals_by_l (dict[int, list[ndarray]])
E_total (float)
E_kinetic (float)
E_ext (float)
E_hartree (float)
E_exchange (float)
spin_mode (str)
eigenvalues_by_l_spin (dict[tuple[int, str], ndarray] | None)
orbitals_by_l_spin (dict[tuple[int, str], list[ndarray]] | None)

返回类型:

None