mol.charge = 2
mol.build()
mf0 = mf = scf.UHF(mol).run(conv_tol=1)
mf = scf.addons.convert_to_ghf(mf)
from pyscf.cc import uccsd_t_slow
from pyscf.cc import uccsd_t_lambda
from pyscf.cc import uccsd_t_rdm
mycc0 = cc.UCCSD(mf0)
eris0 = mycc0.ao2mo()
mycc0.kernel(eris=eris0)
t1 = mycc0.t1
t2 = mycc0.t2
imds = uccsd_t_lambda.make_intermediates(mycc0, t1, t2, eris0)
l1, l2 = uccsd_t_lambda.update_lambda(mycc0, t1, t2, t1, t2, eris0, imds)
dm1ref = uccsd_t_rdm.make_rdm1(mycc0, t1, t2, l1, l2, eris0)
dm2ref = uccsd_t_rdm.make_rdm2(mycc0, t1, t2, l1, l2, eris0)
mycc = cc.GCCSD(mf)
eris = mycc.ao2mo()
t1 = mycc.spatial2spin(t1, mycc.mo_coeff.orbspin)
t2 = mycc.spatial2spin(t2, mycc.mo_coeff.orbspin)
l1 = mycc.spatial2spin(l1, mycc.mo_coeff.orbspin)
l2 = mycc.spatial2spin(l2, mycc.mo_coeff.orbspin)
gdm1 = make_rdm1(mycc, t1, t2, l1, l2, eris)
gdm2 = make_rdm2(mycc, t1, t2, l1, l2, eris)
idxa = numpy.where(mycc.mo_coeff.orbspin == 0)[0]
idxb = numpy.where(mycc.mo_coeff.orbspin == 1)[0]
print(abs(dm1ref[0] - gdm1[idxa[:,None],idxa]).max())
print(abs(dm1ref[1] - gdm1[idxb[:,None],idxb]).max())
mol.charge = 2
mol.build()
mf0 = mf = scf.UHF(mol).run(conv_tol=1)
mf = scf.addons.convert_to_ghf(mf)
from pyscf.cc import uccsd_t_slow
from pyscf.cc import uccsd_t_lambda
from pyscf.cc import uccsd_t_rdm
mycc0 = cc.UCCSD(mf0)
eris0 = mycc0.ao2mo()
mycc0.kernel(eris=eris0)
t1 = mycc0.t1
t2 = mycc0.t2
imds = uccsd_t_lambda.make_intermediates(mycc0, t1, t2, eris0)
l1, l2 = uccsd_t_lambda.update_lambda(mycc0, t1, t2, t1, t2, eris0, imds)
dm1ref = uccsd_t_rdm.make_rdm1(mycc0, t1, t2, l1, l2, eris0)
dm2ref = uccsd_t_rdm.make_rdm2(mycc0, t1, t2, l1, l2, eris0)
mycc = cc.GCCSD(mf)
eris = mycc.ao2mo()
t1 = mycc.spatial2spin(t1, mycc.mo_coeff.orbspin)
t2 = mycc.spatial2spin(t2, mycc.mo_coeff.orbspin)
l1 = mycc.spatial2spin(l1, mycc.mo_coeff.orbspin)
l2 = mycc.spatial2spin(l2, mycc.mo_coeff.orbspin)
gdm1 = make_rdm1(mycc, t1, t2, l1, l2, eris)
gdm2 = make_rdm2(mycc, t1, t2, l1, l2, eris)
idxa = numpy.where(mycc.mo_coeff.orbspin == 0)[0]
idxb = numpy.where(mycc.mo_coeff.orbspin == 1)[0]
print(abs(dm1ref[0] - gdm1[idxa[:, None], idxa]).max())
print(abs(dm1ref[1] - gdm1[idxb[:, None], idxb]).max())
####### This can be removed ######
frozen = [[0], [0]] # 1sa and 1sb
mcc = cc.UCCSD(a)
mcc.frozen = frozen
mcc.diis_space = 10
mcc.conv_tol = 1e-6
mcc.conv_tol_normt = 1e-6
mcc.max_cycle = 150
ecc = mcc.kernel()[0]
eris = mcc.ao2mo()
e3 = uccsd_t.kernel(mcc, eris, mcc.t1, mcc.t2)
lib.logger.info(mcc, "* CCSD(T) energy : %12.6f" % (ehf + ecc + e3))
l1, l2 = uccsd_t_lambda.kernel(mcc, eris, mcc.t1, mcc.t2)[1:]
rdm1a, rdm1b = uccsd_t_rdm.make_rdm1(mcc, mcc.t1, mcc.t2, l1, l2, eris=eris)
rdm2aa, rdm2ab, rdm2bb = uccsd_t_rdm.make_rdm2(mcc,
mcc.t1,
mcc.t2,
l1,
l2,
eris=eris)
mo_a = a.mo_coeff[0]
mo_b = a.mo_coeff[1]
nmoa = mo_a.shape[1]
nmob = mo_b.shape[1]
eriaa = ao2mo.kernel(a._eri, mo_a, compact=False).reshape([nmoa] * 4)
eribb = ao2mo.kernel(a._eri, mo_b, compact=False).reshape([nmob] * 4)
eriab = ao2mo.kernel(a._eri, (mo_a, mo_a, mo_b, mo_b), compact=False)
eriab = eriab.reshape([nmoa, nmoa, nmob, nmob])