atomscf.scf.SCFConfig

class atomscf.scf.SCFConfig(Z, r, w, lmax=3, mix_alpha=0.3, maxiter=200, tol=1e-07, occ=None, eigs_per_l=3, eig_solver='fd', compute_all_l=True, compute_all_l_mode='final', mix_kind='density', adapt_mixing=False, mix_alpha_min=0.05, xc='PZ81', delta=None, Rp=None, spin_mode='LSDA', numerov_samples=None, numerov_bisection_iter=None, shooting_refine=False, shooting_channels=None, shooting_E_tol=None, shooting_max_iter=None)

SCF 配置参数。

参数:

• Z (int)

• r (ndarray)

• w (ndarray)

• lmax (int)

• mix_alpha (float)

• maxiter (int)

• tol (float)

• occ (List[OrbitalSpec] | None)

• eigs_per_l (int)

• eig_solver (str)

• compute_all_l (bool)

• compute_all_l_mode (str)

• mix_kind (str)

• adapt_mixing (bool)

• mix_alpha_min (float)

• xc (str)

• delta (float | None)

• Rp (float | None)

• spin_mode (str)

• numerov_samples (int | None)

• numerov_bisection_iter (int | None)

• shooting_refine (bool)

• shooting_channels (List[Tuple[int, int]])

• shooting_E_tol (float | None)

• shooting_max_iter (int | None)

Z

原子序数。

Type:

int

r

径向网格 \(r_i\)，要求严格单调递增且 \(r_0>0\)。

Type:

numpy.ndarray

w

梯形积分权重 \(w_i\)。

Type:

numpy.ndarray

lmax

最大角动量量子数 :math:`ell_{max}`（决定求解哪些通道）。

Type:

int

mix_alpha

密度（或势）混合参数 \(\alpha \in (0,1]\)。

Type:

float

maxiter

最大自洽迭代次数。

Type:

int

tol

收敛阈值（默认用于密度无穷范数）。

Type:

float

occ

占据方案；若为 None 则使用 default_occupations()。

Type:

list[OrbitalSpec] | None

eigs_per_l

每个 \(\ell\) 通道求解的最低本征态数量（需覆盖所有占据的 \(n\)）。

Type:

int

spin_mode

自旋处理模式："LSDA"（自旋极化，默认）或 "LDA"（自旋非极化，强制 \(n_\uparrow = n_\downarrow\)）。

Type:

str

__init__(Z, r, w, lmax=3, mix_alpha=0.3, maxiter=200, tol=1e-07, occ=None, eigs_per_l=3, eig_solver='fd', compute_all_l=True, compute_all_l_mode='final', mix_kind='density', adapt_mixing=False, mix_alpha_min=0.05, xc='PZ81', delta=None, Rp=None, spin_mode='LSDA', numerov_samples=None, numerov_bisection_iter=None, shooting_refine=False, shooting_channels=None, shooting_E_tol=None, shooting_max_iter=None)

参数:

• Z (int)

• r (ndarray)

• w (ndarray)

• lmax (int)

• mix_alpha (float)

• maxiter (int)

• tol (float)

• occ (List[OrbitalSpec] | None)

• eigs_per_l (int)

• eig_solver (str)

• compute_all_l (bool)

• compute_all_l_mode (str)

• mix_kind (str)

• adapt_mixing (bool)

• mix_alpha_min (float)

• xc (str)

• delta (float | None)

• Rp (float | None)

• spin_mode (str)

• numerov_samples (int | None)

• numerov_bisection_iter (int | None)

• shooting_refine (bool)

• shooting_channels (List[Tuple[int, int]])

• shooting_E_tol (float | None)

• shooting_max_iter (int | None)

返回类型:

None

Methods

__init__(Z, r, w[, lmax, mix_alpha, ...])

Attributes

Rp
adapt_mixing
compute_all_l
compute_all_l_mode
delta
eig_solver
eigs_per_l
lmax
maxiter
mix_alpha
mix_alpha_min
mix_kind
numerov_bisection_iter
numerov_samples
occ
shooting_E_tol
shooting_channels
shooting_max_iter
shooting_refine
spin_mode
tol
xc
Z
r
w

Z: int

r: ndarray

w: ndarray

lmax: int = 3

mix_alpha: float = 0.3

maxiter: int = 200

tol: float = 1e-07

occ: Optional[List[OrbitalSpec]] = None

eigs_per_l: int = 3

eig_solver: str = 'fd'

compute_all_l: bool = True

compute_all_l_mode: str = 'final'

mix_kind: str = 'density'

adapt_mixing: bool = False

mix_alpha_min: float = 0.05

xc: str = 'PZ81'

delta: float | None = None

Rp: float | None = None

spin_mode: str = 'LSDA'

numerov_samples: int | None = None

numerov_bisection_iter: int | None = None

shooting_refine: bool = False

shooting_channels: List[Tuple[int, int]] = None

shooting_E_tol: float | None = None

shooting_max_iter: int | None = None

__post_init__()

参数验证。

__init__(Z, r, w, lmax=3, mix_alpha=0.3, maxiter=200, tol=1e-07, occ=None, eigs_per_l=3, eig_solver='fd', compute_all_l=True, compute_all_l_mode='final', mix_kind='density', adapt_mixing=False, mix_alpha_min=0.05, xc='PZ81', delta=None, Rp=None, spin_mode='LSDA', numerov_samples=None, numerov_bisection_iter=None, shooting_refine=False, shooting_channels=None, shooting_E_tol=None, shooting_max_iter=None)

参数:

• Z (int)

• r (ndarray)

• w (ndarray)

• lmax (int)

• mix_alpha (float)

• maxiter (int)

• tol (float)

• occ (List[OrbitalSpec] | None)

• eigs_per_l (int)

• eig_solver (str)

• compute_all_l (bool)

• compute_all_l_mode (str)

• mix_kind (str)

• adapt_mixing (bool)

• mix_alpha_min (float)

• xc (str)

• delta (float | None)

• Rp (float | None)

• spin_mode (str)

• numerov_samples (int | None)

• numerov_bisection_iter (int | None)

• shooting_refine (bool)

• shooting_channels (List[Tuple[int, int]])

• shooting_E_tol (float | None)

• shooting_max_iter (int | None)

返回类型:

None