# 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(s1, s0, 9)
# 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(s1, s0, 9)