quemb.kbe.pbe.BE

class quemb.kbe.pbe.BE(mf, fobj, eri_file='eri_file.h5', lo_method='lowdin', compute_hf=True, restart=False, restart_file='storebe.pk', nproc=1, ompnum=4, iao_val_core=True, exxdiv='ewald', kpts=None, cderi=None, iao_wannier=False, thr_bath=1e-10, scratch_dir=None)

Class for handling periodic bootstrap embedding (BE) calculations.

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

mf

PySCF mean-field object.

fobj

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

eri_file

Path to the file storing two-electron integrals.

lo_method

Method for orbital localization, default is ‘lowdin’.

Methods

__init__(mf, fobj[, eri_file, lo_method, ...])	Constructor for BE object.
ewald_sum()
get_be_error_jacobian([jac_solver])
initialize(compute_hf[, restart])	Initialize the Bootstrap Embedding calculation.
localize(lo_method[, iao_valence_basis, ...])	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 kBE calculation.
read_heff([heff_file])	Read the effective Hamiltonian from a file.
save([restart_file])	Save the current state of the BE calculation to a file.
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.