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(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)
