vibeqc.Hamiltonian¶

class vibeqc.Hamiltonian(h1e, h2e, nuclear_repulsion=0.0, norb=0, nelec=0, ms2=0, description='')[source]¶

Bases: object

One- and two-electron integrals in an orthonormal spatial-orbital basis.

Parameters:

h1e (ndarray)
h2e (ndarray)
nuclear_repulsion (float)
norb (int)
nelec (int)
ms2 (int)
description (str)

h1e¶

One-electron (core) Hamiltonian h_{pq}.

Type:: (norb, norb) ndarray

h2e¶

Two-electron integrals in physicist’s notation: g_{pqrs} = (pr|qs) = ∫∫ φ_p*(r₁) φ_q*(r₂) r₁₂⁻¹ φ_r(r₁) φ_s(r₂). Stored as a 4-index tensor with anti-symmetry NOT folded in — the solvers apply Slater–Condon rules that need the full tensor.

Type:: (norb, norb, norb, norb) ndarray

nuclear_repulsion¶

Nuclear-nuclear repulsion energy E_nuc (Hartree).

Type:: float

norb¶

Number of spatial orbitals.

Type:: int

nelec¶

Number of electrons.

Type:: int

ms2¶

2 × S_z = n_alpha − n_beta. 0 for closed-shell singlets.

Type:: int

description¶

Human-readable label for logging / diagnostics.

Type:: str

__init__(h1e, h2e, nuclear_repulsion=0.0, norb=0, nelec=0, ms2=0, description='')¶

Parameters:

h1e (ndarray)
h2e (ndarray)
nuclear_repulsion (float)
norb (int)
nelec (int)
ms2 (int)
description (str)

Return type:

None

Methods

__init__(h1e, h2e[, nuclear_repulsion, ...])

Attributes

`description`
`ms2`
`nelec`
`norb`
`nuclear_repulsion`
`h1e`
`h2e`

h1e: ndarray¶

h2e: ndarray¶

nuclear_repulsion: float = 0.0¶

norb: int = 0¶

nelec: int = 0¶

ms2: int = 0¶

description: str = ''¶