forte2.mcopt.orbital_optimizer

Module Contents

class forte2.mcopt.orbital_optimizer.OrbOptimizer(C: numpy.ndarray, extents: list[slice], fock_builder: forte2.jkbuilder.FockBuilder, hcore: numpy.ndarray, e_nuc: float, nrr: numpy.ndarray, compute_active_hessian: bool = False)

C

C0

Cgen

Cact

Ccore

ncore

nact

nvirt

fock_builder

hcore

nrr

nrot

e_nuc

compute_active_hessian = False

R

U

get_eri_gaaa()

set_rdms(g1, g2)

get_active_space_ints()

Returns the active space integrals.

evaluate(x)

gradient(x)

hess_diag(x)

class forte2.mcopt.orbital_optimizer.RelOrbOptimizer(C: numpy.ndarray, extents: list[slice], fock_builder: forte2.jkbuilder.FockBuilder, hcore: numpy.ndarray, e_nuc: float, nrr: numpy.ndarray, compute_active_hessian: bool = False)

Bases: OrbOptimizer

R

U

get_eri_gaaa()

set_rdms(g1, g2)