def make_rdm1(mp2solver): '''rdm1 in the MO basis''' from pyscf.cc import ccsd_rdm doo, dvv = _gamma1_intermediates(mp2solver) nocc = doo.shape[0] nvir = dvv.shape[0] dov = np.zeros((nocc, nvir), dtype=doo.dtype) dvo = dov.T return ccsd_rdm._make_rdm1(mp, (doo, dov, dvo, dvv), with_frozen=False)
def make_rdm1(myci, civec=None, nmo=None, nocc=None, ao_repr=False): r''' Spin-traced one-particle density matrix in MO basis (the occupied-virtual blocks from the orbital response contribution are not included). dm1[p,q] = <q_alpha^\dagger p_alpha> + <q_beta^\dagger p_beta> 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 ccsd_rdm._make_rdm1(myci, d1, with_frozen=True, ao_repr=ao_repr)
def make_rdm1(mp, t2=None, eris=None, verbose=logger.NOTE): '''Spin-traced one-particle density matrix in the AO basis representation. The occupied-virtual orbital response is not included. dm1[p,q] = <q_alpha^\dagger p_alpha> + <q_beta^\dagger p_beta> 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 ccsd_rdm doo, dvv = _gamma1_intermediates(mp, t2, eris) nocc = doo.shape[0] nvir = dvv.shape[0] dov = numpy.zeros((nocc, nvir), dtype=doo.dtype) dvo = dov.T return ccsd_rdm._make_rdm1(mp, (doo, dov, dvo, dvv), with_frozen=True)
def make_rdm1(mp, t2=None, eris=None, verbose=logger.NOTE, ao_repr=False): '''Spin-traced one-particle density matrix. The occupied-virtual orbital response is not included. dm1[p,q] = <q_alpha^\dagger p_alpha> + <q_beta^\dagger p_beta> 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) Kwargs: ao_repr : boolean Whether to transfrom 1-particle density matrix to AO representation. ''' from pyscf.cc import ccsd_rdm doo, dvv = _gamma1_intermediates(mp, t2, eris) nocc = doo.shape[0] nvir = dvv.shape[0] dov = numpy.zeros((nocc,nvir), dtype=doo.dtype) dvo = dov.T return ccsd_rdm._make_rdm1(mp, (doo, dov, dvo, dvv), 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 ccsd_rdm._make_rdm1(mycc, d1, True)
def make_rdm1(cc, t1, t2, l1, l2): d1 = _gamma1_intermediates(cc, t1, t2, l1, l2) return ccsd_rdm._make_rdm1(cc, d1, with_frozen=True)
def make_rdm1(mycc, t1, t2, l1, l2, eris=None, ao_repr=False): d1 = _gamma1_intermediates(mycc, t1, t2, l1, l2, eris) return ccsd_rdm._make_rdm1(mycc, d1, True, ao_repr=ao_repr)