def make_rdm2(myci, civec=None, nmo=None, nocc=None):
r'''
Two-particle density matrix in the molecular spin-orbital representation
dm2[p,q,r,s] = <p^\dagger r^\dagger s q>
where p,q,r,s are spin-orbitals. p,q correspond to one particle and r,s
correspond to another particle. The contraction between ERIs (in
Chemist's notation) and rdm2 is
E = einsum('pqrs,pqrs', eri, rdm2)
'''
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)
d2 = _gamma2_intermediates(myci, civec, nmo, nocc)
return gccsd_rdm._make_rdm2(myci, d1, d2, with_dm1=True, with_frozen=True)
def make_rdm2(myci, civec=None, nmo=None, nocc=None):
r'''
Two-particle density matrix in the molecular spin-orbital representation
dm2[p,q,r,s] = <p^\dagger r^\dagger s q>
where p,q,r,s are spin-orbitals. p,q correspond to one particle and r,s
correspond to another particle. The contraction between ERIs (in
Chemist's notation) and rdm2 is
E = einsum('pqrs,pqrs', eri, rdm2)
'''
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)
d2 = _gamma2_intermediates(myci, civec, nmo, nocc)
return gccsd_rdm._make_rdm2(myci, d1, d2, with_dm1=True, with_frozen=True)
def make_rdm2(mycc, t1, t2, l1, l2, ao_repr=False, with_dm1=True):
r'''
Two-particle density matrix in the molecular spin-orbital representation
dm2[p,q,r,s] = <p^\dagger r^\dagger s q>
where p,q,r,s are spin-orbitals. p,q correspond to one particle and r,s
correspond to another particle. The contraction between ERIs (in
Chemist's notation) and rdm2 is
E = einsum('pqrs,pqrs', eri, rdm2)
'''
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)
# ZHC TODO
# use MPI for distributed intermediates
t1, t2 = mycc.gather_amplitudes(t1, t2)
l1, l2 = mycc.gather_lambda(l1, l2)
if rank == 0:
d2 = gccsd_rdm._gamma2_intermediates(mycc, t1, t2, l1, l2)
rdm2 = gccsd_rdm._make_rdm2(mycc,
d1,
d2,
with_dm1=with_dm1,
with_frozen=True,
ao_repr=ao_repr)
else:
rdm2 = None
return rdm2
def make_rdm2(mycc, t1, t2, l1, l2, eris=None):
d1 = _gamma1_intermediates(mycc, t1, t2, l1, l2, eris)
d2 = _gamma2_intermediates(mycc, t1, t2, l1, l2, eris)
return gccsd_rdm._make_rdm2(mycc, d1, d2, True, True)
def make_rdm2(mycc, t1, t2, l1, l2, eris=None):
d1 = _gamma1_intermediates(mycc, t1, t2, l1, l2, eris)
d2 = _gamma2_intermediates(mycc, t1, t2, l1, l2, eris)
return gccsd_rdm._make_rdm2(mycc, d1, d2, True, True)