quemb.molbe.mbe.BE

class quemb.molbe.mbe.BE(mf, fobj, eri_file='eri_file.h5', lo_method='lowdin', pop_method=None, compute_hf=True, restart=False, restart_file='storebe.pk', nproc=1, ompnum=4, scratch_dir=None, integral_direct_DF=False, auxbasis=None)

Class for handling bootstrap embedding (BE) calculations.

This class encapsulates the functionalities required for performing bootstrap embedding calculations, including setting up the BE environment, initializing fragments, performing SCF calculations, and evaluating energies.

mf

PySCF mean-field object.

Type:

SCF

fobj

Fragment object containing sites, centers, edges, and indices.

Type:

fragpart

eri_file

Path to the file storing two-electron integrals.

Type:

str

lo_method

Method for orbital localization, default is ‘lowdin’.

Type:

str

Methods

__init__(mf, fobj[, eri_file, lo_method, ...])	Constructor for BE object.
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[, restart])	Initialize the Bootstrap Embedding calculation.
localize(lo_method[, iao_valence_basis, ...])	Molecular orbital localization
oneshot([solver, use_cumulant, nproc, ...])	Perform a one-shot bootstrap embedding calculation.
optimize([solver, method, only_chem, ...])	BE optimization function
print_ini()	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.