def make_rdm1(myci, civec=None, nmo=None, nocc=None, ao_repr=False): r''' One-particle density matrix in the molecular spin-orbital representation (the occupied-virtual blocks from the orbital response contribution are not included). dm1[p,q] = <q^\dagger p> (p,q are spin-orbitals) The convention of 1-pdm is based on McWeeney's book, Eq (5.4.20). The contraction between 1-particle Hamiltonian and rdm1 is E = einsum('pq,qp', h1, rdm1) ''' if civec is None: civec = myci.ci if nmo is None: nmo = myci.nmo if nocc is None: nocc = myci.nocc d1 = _gamma1_intermediates(myci, civec, nmo, nocc) return gccsd_rdm._make_rdm1(myci, d1, with_frozen=True, ao_repr=ao_repr)
def make_rdm1(mp, t2=None, ao_repr=False): r''' One-particle density matrix in the molecular spin-orbital representation (the occupied-virtual blocks from the orbital response contribution are not included). dm1[p,q] = <q^\dagger p> (p,q are spin-orbitals) The convention of 1-pdm is based on McWeeney's book, Eq (5.4.20). The contraction between 1-particle Hamiltonian and rdm1 is E = einsum('pq,qp', h1, rdm1) ''' from pyscf.cc import gccsd_rdm if t2 is None: t2 = mp.t2 doo, dvv = _gamma1_intermediates(mp, t2) nocc, nvir = t2.shape[1:3] dov = numpy.zeros((nocc, nvir)) d1 = doo, dov, dov.T, dvv return gccsd_rdm._make_rdm1(mp, d1, with_frozen=True, ao_repr=ao_repr)
def make_rdm1(mp, t2=None, ao_repr=False): r''' One-particle density matrix in the molecular spin-orbital representation (the occupied-virtual blocks from the orbital response contribution are not included). dm1[p,q] = <q^\dagger p> (p,q are spin-orbitals) The convention of 1-pdm is based on McWeeney's book, Eq (5.4.20). The contraction between 1-particle Hamiltonian and rdm1 is E = einsum('pq,qp', h1, rdm1) ''' from pyscf.cc import gccsd_rdm if t2 is None: t2 = mp.t2 doo, dvv = _gamma1_intermediates(mp, t2) nocc, nvir = t2.shape[1:3] dov = numpy.zeros((nocc,nvir)) d1 = doo, dov, dov.T, dvv return gccsd_rdm._make_rdm1(mp, d1, with_frozen=True, ao_repr=ao_repr)
def make_rdm1(mycc, t1=None, t2=None, l1=None, l2=None, ao_repr=False): r''' One-particle density matrix in the molecular spin-orbital representation (the occupied-virtual blocks from the orbital response contribution are not included). dm1[p,q] = <q^\dagger p> (p,q are spin-orbitals) The convention of 1-pdm is based on McWeeney's book, Eq (5.4.20). The contraction between 1-particle Hamiltonian and rdm1 is E = einsum('pq,qp', h1, rdm1) ''' if t1 is None: t1 = mycc.t1 if t2 is None: t2 = mycc.t2 if l1 is None: l1 = mycc.l1 if l2 is None: l2 = mycc.l2 if l1 is None: l1, l2 = mycc.solve_lambda(t1, t2) d1 = _gamma1_intermediates(mycc, t1, t2, l1, l2) return gccsd_rdm._make_rdm1(mycc, d1, with_frozen=True, ao_repr=ao_repr)
def make_rdm1(mycc, t1, t2, l1, l2, eris=None): d1 = _gamma1_intermediates(mycc, t1, t2, l1, l2, eris) return gccsd_rdm._make_rdm1(mycc, d1, True)
def make_rdm1(mycc, t1, t2, l1, l2, eris=None, ao_repr=False): d1 = _gamma1_intermediates(mycc, t1, t2, l1, l2, eris) return gccsd_rdm._make_rdm1(mycc, d1, True, ao_repr=ao_repr)