3.9.14. horton.meanfield.scf – Basic Self-Consistent Field (SCF) algorithm

class horton.meanfield.scf.PlainSCFSolver(threshold=1e-08, maxiter=128, skip_energy=False)

Bases: object

Optional arguments:

maxiter

The maximum number of iterations. When set to None, the SCF loop will go one until convergence is reached.

threshold

The convergence threshold for the wavefunction

skip_energy

When set to True, the final energy is not computed.

__call__(*args, **kwargs)

Find a self-consistent set of orbitals.

Arguments:

ham

An effective Hamiltonian.

lf

The linalg factory to be used.

overlap

The overlap operator.

occ_model

Model for the orbital occupations.

exp1, exp2, …

The initial orbitals. The number of dms must match ham.ndm.

__init__(threshold=1e-08, maxiter=128, skip_energy=False)

Optional arguments:

maxiter

The maximum number of iterations. When set to None, the SCF loop will go one until convergence is reached.

threshold

The convergence threshold for the wavefunction

skip_energy

When set to True, the final energy is not computed.

error(ham, lf, overlap, *exps)

See horton.meanfield.convergence.convergence_error_eigen().

kind = ‘exp’