quemb.kbe.mf_interfaces.pyscf_interfaceΒΆ

Functions

create_mf(cell, mo_coeff, mo_energy, mo_occ, ...)

Create a pyscf mean-field object from data without running a calculation

get_mf_pyscf(cell, kpts, additional_args)

Run an KRHF calculation in pyscf

Classes

PySCFArgs(*[, density_fit])