adapt.pyscf_backend

Module Contents

Functions

get_integrals(geometry, basis, reference[, charge, ...])

Function to get the pyscf integrals and stuff to feed to OpenFermion

get_F(geometry, basis, reference[, charge, spin, feed_C])

freeze_core(E_nuc, H, I, D, N_c)

rotate(H, I, R[, rotate_rdm])

adapt.pyscf_backend.get_integrals(geometry, basis, reference, charge=0, spin=0, read=False, chkfile='chk', feed_C=False, scf_grad=1e-14, active=None)

Function to get the pyscf integrals and stuff to feed to OpenFermion

Parameters:

  • geometry, basis, reference (string) – geometry, basis set, and reference. (I don’t trust any reference besides rhf for now…)

  • charge, spin (int) – charge and spin of the system to feed pyscf

  • read (bool) – Try to read from chkfile as an initial HF guess?

  • chkfile (string) – chkfile for pyscf

  • feed_C (bool/numpy array) – Either False or a set of MO coefficients to use instead of the HF ones

  • scf_grad (float) – scf gradient tightness in pyscf

  • active (tuple) – number of active spatial orbitals and number of active electrons respectively

Returns:

  • E_nuc (float) – Nuclear repulsion energy

  • H_core, g (numpy array) – 1- and 2- electron integrals

  • D (numpy array) – Density matrix

  • C (numpy array) – MO coefficients

  • hf_energy (float) – HF energy

adapt.pyscf_backend.get_F(geometry, basis, reference, charge=0, spin=0, feed_C=False)
adapt.pyscf_backend.freeze_core(E_nuc, H, I, D, N_c)
adapt.pyscf_backend.rotate(H, I, R, rotate_rdm=False)