quemb.molbe.ube.UBE¶
- class quemb.molbe.ube.UBE(mf, fobj, scratch_dir=None, eri_file='eri_file.h5', lo_method='lowdin', compute_hf=True)¶
Methods
__init__(mf, fobj[, scratch_dir, eri_file, ...])Initialize Unrestricted BE Object (ube🍠)
compute_energy_full([approx_cumulant, ...])Compute the total energy using rdms in the full basis.
get_be_error_jacobian([jac_solver])initialize(eri_, compute_hf)Initialize the Bootstrap Embedding calculation.
localize(lo_method[, iao_valence_basis, ...])Molecular orbital localization
oneshot([solver, nproc, ompnum])Perform a one-shot bootstrap embedding calculation.
optimize([solver, method, only_chem, ...])BE optimization function
Print initialization banner for the MOLBE calculation.
rdm1_fullbasis([return_ao, only_rdm1, ...])Compute the one- and two-particle reduced density matrices (RDM1 and RDM2).
read_heff([heff_file])Read the effective Hamiltonian from a file.
save([save_file])Save intermediate results for restart.
update_fock([heff])Update the Fock matrix for each fragment with the effective Hamiltonian.
write_heff([heff_file])Write the effective Hamiltonian to a file.