quemb.molbe.helperΒΆ

Functions

get_core(mol)

Calculate the number of cores for each atom in the molecule.

get_eri(i_frag, Nao[, symm, ignore_symm, ...])

Retrieve and optionally restore electron repulsion integrals (ERI) from an HDF5 file.

get_frag_energy(mo_coeffs, nsocc, nfsites, ...)

Compute the fragment energy.

get_frag_energy_u(mo_coeffs, nsocc, nfsites, ...)

Compute the fragment energy for unrestricted calculations

get_scfObj(h1, Eri, nocc[, dm0])

Initialize and run a restricted Hartree-Fock (RHF) calculation.

get_veff(eri_, dm, S, TA, hf_veff)

Calculate the effective HF potential (Veff) for a given density matrix and electron repulsion integrals.