#
# print(abs(rdm1[0] - (numpy.einsum('ijkk->ji', rdm2[0]) +
# numpy.einsum('ijkk->ji', rdm2[1]))/(mol.nelectron-1)).sum())
# print(abs(rdm1[1] - (numpy.einsum('ijkk->ji', rdm2[2]) +
# numpy.einsum('kkij->ji', rdm2[1]))/(mol.nelectron-1)).sum())
if 1:
from pyscf.ci import ucisd
from pyscf import fci
nmo = 8
nocc = nocca, noccb = (4,3)
numpy.random.seed(2)
nvira, nvirb = nmo-nocca, nmo-noccb
cibra = ucisd.amplitudes_to_cisdvec(numpy.random.rand(1),
(numpy.random.rand(nocca,nvira),
numpy.random.rand(noccb,nvirb)),
(numpy.random.rand(nocca,nocca,nvira,nvira),
numpy.random.rand(nocca,noccb,nvira,nvirb),
numpy.random.rand(noccb,noccb,nvirb,nvirb)))
ciket = ucisd.amplitudes_to_cisdvec(numpy.random.rand(1),
(numpy.random.rand(nocca,nvira),
numpy.random.rand(noccb,nvirb)),
(numpy.random.rand(nocca,nocca,nvira,nvira),
numpy.random.rand(nocca,noccb,nvira,nvirb),
numpy.random.rand(noccb,noccb,nvirb,nvirb)))
fcibra = ucisd.to_fcivec(cibra, nmo, nocc)
fciket = ucisd.to_fcivec(ciket, nmo, nocc)
s_mo = (numpy.random.random((nmo,nmo)),
numpy.random.random((nmo,nmo)))
s_mo = (s_mo[0], s_mo[0])
s0 = fci.addons.overlap(fcibra, fciket, nmo, nocc, s_mo)
s1 = ucisd.overlap(cibra, ciket, nmo, nocc, s_mo)
#
# print(abs(rdm1[0] - (numpy.einsum('ijkk->ji', rdm2[0]) +
# numpy.einsum('ijkk->ji', rdm2[1]))/(mol.nelectron-1)).sum())
# print(abs(rdm1[1] - (numpy.einsum('ijkk->ji', rdm2[2]) +
# numpy.einsum('kkij->ji', rdm2[1]))/(mol.nelectron-1)).sum())
if 1:
from pyscf.ci import ucisd
from pyscf import fci
nmo = 8
nocc = nocca, noccb = (4,3)
numpy.random.seed(2)
nvira, nvirb = nmo-nocca, nmo-noccb
cibra = ucisd.amplitudes_to_cisdvec(numpy.random.rand(1),
(numpy.random.rand(nocca,nvira),
numpy.random.rand(noccb,nvirb)),
(numpy.random.rand(nocca,nocca,nvira,nvira),
numpy.random.rand(nocca,noccb,nvira,nvirb),
numpy.random.rand(noccb,noccb,nvirb,nvirb)))
ciket = ucisd.amplitudes_to_cisdvec(numpy.random.rand(1),
(numpy.random.rand(nocca,nvira),
numpy.random.rand(noccb,nvirb)),
(numpy.random.rand(nocca,nocca,nvira,nvira),
numpy.random.rand(nocca,noccb,nvira,nvirb),
numpy.random.rand(noccb,noccb,nvirb,nvirb)))
fcibra = ucisd.to_fcivec(cibra, nmo, nocc)
fciket = ucisd.to_fcivec(ciket, nmo, nocc)
s_mo = (numpy.random.random((nmo,nmo)),
numpy.random.random((nmo,nmo)))
s_mo = (s_mo[0], s_mo[0])
s0 = fci.addons.overlap(fcibra, fciket, nmo, nocc, s_mo)
s1 = ucisd.overlap(cibra, ciket, nmo, nocc, s_mo)