quemb.molbe.pfrag.Frags

class quemb.molbe.pfrag.Frags(AO_in_frag, ifrag, AO_per_edge, ref_frag_idx_per_edge, relAO_per_edge, relAO_in_ref_per_edge, weight_and_relAO_per_center, relAO_per_origin, eri_file='eri_file.h5', unrestricted=False)

Class for handling fragments in bootstrap embedding.

This class contains various functionalities required for managing and manipulating fragments for BE calculations.

Methods

__init__(AO_in_frag, ifrag, AO_per_edge, ...)	Constructor function for Frags class.
cons_fock(hf_veff, S, dm[, eri_])	Construct the Fock matrix for the fragment.
get_nsocc(S, C, nocc[, ncore])	Get the number of occupied orbitals for the fragment.
scf([heff, fs, eri, dm0, unrestricted, spin_ind])	Perform self-consistent field (SCF) calculation for the fragment.
sd(lao, lmo, nocc, thr_bath[, norb])	Perform Schmidt decomposition for the fragment.
set_udim(cout)
update_ebe_hf([rdm_hf, mo_coeffs, eri, ...])
update_heff(u[, cout, only_chem])	Update the effective Hamiltonian for the fragment.