quemb.kbe.pbe

Functions

eritransform_parallel(a, atom, basis, kpts, ...)	Wrapper for parallel eri transformation
initialize_pot(Nfrag, edge_idx)	Initialize the potential array for bootstrap embedding.
parallel_fock_wrapper(dname, nao, dm, S, TA, ...)	Wrapper for parallel Fock transformation
parallel_scf_wrapper(dname, nao, nocc, h1, ...)	Wrapper for performing fragment scf calculation

Classes

BE(mf, fobj[, eri_file, lo_method, ...])

Class for handling periodic bootstrap embedding (BE) calculations.