def make_rdm1(myci, civec=None, nmo=None, nocc=None, ao_repr=False):
r'''
One-particle spin density matrices dm1a, dm1b in MO basis (the
occupied-virtual blocks due to the orbital response contribution are not
included).
dm1a[p,q] = <q_alpha^\dagger p_alpha>
dm1b[p,q] = <q_beta^\dagger p_beta>
The convention of 1-pdm is based on McWeeney's book, Eq (5.4.20).
'''
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 uccsd_rdm._make_rdm1(myci, d1, with_frozen=True, ao_repr=ao_repr)
def make_rdm1(myci, civec=None, nmo=None, nocc=None, ao_repr=False):
r'''
One-particle spin density matrices dm1a, dm1b in MO basis (the
occupied-virtual blocks due to the orbital response contribution are not
included).
dm1a[p,q] = <q_alpha^\dagger p_alpha>
dm1b[p,q] = <q_beta^\dagger p_beta>
The convention of 1-pdm is based on McWeeney's book, Eq (5.4.20).
'''
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 uccsd_rdm._make_rdm1(myci, d1, with_frozen=True, ao_repr=ao_repr)
def make_rdm1(mp, t2=None, ao_repr=False):
r'''
One-particle spin density matrices dm1a, dm1b in MO basis (the
occupied-virtual blocks due to the orbital response contribution are not
included).
dm1a[p,q] = <q_alpha^\dagger p_alpha>
dm1b[p,q] = <q_beta^\dagger p_beta>
The convention of 1-pdm is based on McWeeney's book, Eq (5.4.20).
'''
from pyscf.cc import uccsd_rdm
if t2 is None: t2 = mp.t2
doo, dvv = _gamma1_intermediates(mp, t2)
nocca, noccb, nvira, nvirb = t2[1].shape
dov = numpy.zeros((nocca, nvira))
dOV = numpy.zeros((noccb, nvirb))
d1 = (doo, (dov, dOV), (dov.T, dOV.T), dvv)
return uccsd_rdm._make_rdm1(mp, d1, with_frozen=True, ao_repr=ao_repr)
def make_rdm1(mp, t2=None, ao_repr=False):
r'''
One-particle spin density matrices dm1a, dm1b in MO basis (the
occupied-virtual blocks due to the orbital response contribution are not
included).
dm1a[p,q] = <q_alpha^\dagger p_alpha>
dm1b[p,q] = <q_beta^\dagger p_beta>
The convention of 1-pdm is based on McWeeney's book, Eq (5.4.20).
'''
from pyscf.cc import uccsd_rdm
if t2 is None: t2 = mp.t2
doo, dvv = _gamma1_intermediates(mp, t2)
nocca, noccb, nvira, nvirb = t2[1].shape
dov = numpy.zeros((nocca,nvira))
dOV = numpy.zeros((noccb,nvirb))
d1 = (doo, (dov, dOV), (dov.T, dOV.T), dvv)
return uccsd_rdm._make_rdm1(mp, 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 uccsd_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 uccsd_rdm._make_rdm1(mycc, d1, True, ao_repr=ao_repr)