quemb.kbe.pfrag.Frags

class quemb.kbe.pfrag.Frags(fsites, ifrag, edge=None, center=None, edge_idx=None, center_idx=None, efac=None, eri_file='eri_file.h5', unitcell_nkpt=1, ewald_ek=None, centerf_idx=None, unitcell=1)

Class for handling fragments in periodic bootstrap embedding.

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

Methods

__init__(fsites, ifrag[, edge, center, ...])	Constructor function for Frags class.
cons_fock(hf_veff, S, dm[, eri_])	Construct the Fock matrix for the fragment.
cons_h1(h1)	Construct the one-electron Hamiltonian for the fragment.
get_nsocc(S, C, nocc[, ncore])	Get the number of occupied orbitals for the fragment.
scf([heff, fs, eri, dm0])	Perform self-consistent field (SCF) calculation for the fragment.
sd(lao, lmo, nocc[, frag_type, cell, kpts, ...])	Perform Schmidt decomposition for the fragment.
set_udim(cout)
update_ebe_hf([rdm_hf, mo_coeffs, eri, ...])
update_heff(u[, cout, do_chempot, only_chem])	Update the effective Hamiltonian for the fragment.