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(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)
