pyscfad.scf.hf_lite.SCF#

class pyscfad.scf.hf_lite.SCF(mol, **kwargs)[source]#

Bases: SCF

Molecular SCF (mean-field) methods.

Parameters:

mol (MoleLite) – Molecular information.

Attributes:

diis (Any | None) – SCF solver. Default uses the Anderson mixing.
use_sp2 (bool) – Whether to use the SP2 density purification solver.
conv_tol_dm (float | None) – Convergence threshold used for the SP2 solver.
sigma (float | None) – Smearning temperature \(k_B T\) in Eh.
smearing_method (str) – Smearning method. Only Fermi-Dirac (fermi) distribution is supported.
veff_with_ecoul (bool) – Whether get_veff returns a VXC object.

Methods

`build`([mol])
`dip_moment`([mol, dm, unit, origin, verbose, ...])	Molecular dipole moment.
`dump_flags`([verbose])
`energy_elec`([dm, h1e, vhf])	Electronic part of Hartree-Fock energy, for given core hamiltonian and HF potential
`energy_nuc`()
`get_fock`([h1e, s1e, vhf, dm, cycle, diis, ...])	F = h^{core} + V^{HF}
`get_grad`(mo_coeff, mo_occ[, fock])	RHF orbital gradients
`get_hcore`([mol])
`get_homo_lumo_energy`([mo_energy, mo_coeff])	Get HOMO and LUMO energies.
`get_init_guess`([mol, key])
`get_jk`([mol, dm, hermi, with_j, with_k, omega])	Compute J, K matrices for all input density matrices
`get_occ`([mo_energy, mo_coeff])	Get MO occupations.
`get_veff`([mol, dm, dm_last, vhf_last, hermi])	Hartree-Fock potential matrix for the given density matrix
`kernel`([dm0])	SCF main driver
`make_rdm1`([mo_coeff, mo_occ])	One-particle density matrix in AO representation
`mo_mask`([mo_energy, mo_coeff])	MO masks.
`scf`([dm0])	SCF main driver