mol.spin = 2
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())
mol.spin = 2
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())
[1 , (0. , -0.757 , 0.587)],
[1 , (0. , 0.757 , 0.587)]]
mol.basis = '631g'
mol.spin = 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_lambda
mycc0 = cc.CCSD(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)
l1ref, l2ref = uccsd_t_lambda.update_lambda(mycc0, t1, t2, l1, l2, eris0, imds)
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)
imds = make_intermediates(mycc, t1, t2, eris)
l1, l2 = update_lambda(mycc, t1, t2, l1, l2, eris, imds)
l1 = mycc.spin2spatial(l1, mycc.mo_coeff.orbspin)
l2 = mycc.spin2spatial(l2, mycc.mo_coeff.orbspin)
print(abs(l1[0]-l1ref[0]).max())
print(abs(l1[1]-l1ref[1]).max())
print(abs(l2[0]-l2ref[0]).max())
print(abs(l2[1]-l2ref[1]).max())
mol.atom = [[8, (0., 0., 0.)], [1, (0., -0.757, 0.587)],
[1, (0., 0.757, 0.587)]]
mol.basis = '631g'
mol.spin = 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_lambda
mycc0 = cc.CCSD(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)
l1ref, l2ref = uccsd_t_lambda.update_lambda(mycc0, t1, t2, l1, l2, eris0,
imds)
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)
imds = make_intermediates(mycc, t1, t2, eris)
l1, l2 = update_lambda(mycc, t1, t2, l1, l2, eris, imds)
l1 = mycc.spin2spatial(l1, mycc.mo_coeff.orbspin)
l2 = mycc.spin2spatial(l2, mycc.mo_coeff.orbspin)
print(abs(l1[0] - l1ref[0]).max())
print(abs(l1[1] - l1ref[1]).max())
print(abs(l2[0] - l2ref[0]).max())