mol.atom = [[8, (0., 0., 0.)], [1, (0., -.957, .587)],
[1, (0.2, .757, .487)]]
mol.basis = '631g'
mol.build()
mf0 = mf = scf.RHF(mol).run(conv_tol=1.)
mf = scf.addons.convert_to_uhf(mf)
from pyscf.cc import ccsd_t_lambda_slow as ccsd_t_lambda
from pyscf.cc import ccsd_t_rdm_slow as ccsd_t_rdm
mycc0 = cc.CCSD(mf0)
eris0 = mycc0.ao2mo()
mycc0.kernel(eris=eris0)
t1 = mycc0.t1
t2 = mycc0.t2
imds = ccsd_t_lambda.make_intermediates(mycc0, t1, t2, eris0)
l1, l2 = ccsd_t_lambda.update_lambda(mycc0, t1, t2, t1, t2, eris0, imds)
dm1ref = ccsd_t_rdm.make_rdm1(mycc0, t1, t2, l1, l2, eris0)
dm2ref = ccsd_t_rdm.make_rdm2(mycc0, t1, t2, l1, l2, eris0)
t1 = (t1, t1)
t2aa = t2 - t2.transpose(1, 0, 2, 3)
t2 = (t2aa, t2, t2aa)
l1 = (l1, l1)
l2aa = l2 - l2.transpose(1, 0, 2, 3)
l2 = (l2aa, l2, l2aa)
mycc = cc.UCCSD(mf)
eris = mycc.ao2mo()
dm1 = make_rdm1(mycc, t1, t2, l1, l2, eris)
dm2 = make_rdm2(mycc, t1, t2, l1, l2, eris)
trdm1 = dm1[0] + dm1[1]
trdm2 = dm2[0] + dm2[1] + dm2[1].transpose(2, 3, 0, 1) + dm2[2]
[1 , (0. , -.957 , .587)],
[1 , (0.2, .757 , .487)]]
mol.basis = '631g'
mol.build()
mf0 = mf = scf.RHF(mol).run(conv_tol=1.)
mf = scf.addons.convert_to_uhf(mf)
from pyscf.cc import ccsd_t_lambda_slow as ccsd_t_lambda
from pyscf.cc import ccsd_t_rdm_slow as ccsd_t_rdm
mycc0 = cc.CCSD(mf0)
eris0 = mycc0.ao2mo()
mycc0.kernel(eris=eris0)
t1 = mycc0.t1
t2 = mycc0.t2
imds = ccsd_t_lambda.make_intermediates(mycc0, t1, t2, eris0)
l1, l2 = ccsd_t_lambda.update_lambda(mycc0, t1, t2, t1, t2, eris0, imds)
dm1ref = ccsd_t_rdm.make_rdm1(mycc0, t1, t2, l1, l2, eris0)
dm2ref = ccsd_t_rdm.make_rdm2(mycc0, t1, t2, l1, l2, eris0)
t1 = (t1, t1)
t2aa = t2 - t2.transpose(1,0,2,3)
t2 = (t2aa, t2, t2aa)
l1 = (l1, l1)
l2aa = l2 - l2.transpose(1,0,2,3)
l2 = (l2aa, l2, l2aa)
mycc = cc.UCCSD(mf)
eris = mycc.ao2mo()
dm1 = make_rdm1(mycc, t1, t2, l1, l2, eris)
dm2 = make_rdm2(mycc, t1, t2, l1, l2, eris)
trdm1 = dm1[0] + dm1[1]
trdm2 = dm2[0] + dm2[1] + dm2[1].transpose(2,3,0,1) + dm2[2]
mol.basis = '631g'
mol.spin = 0
mol.build()
mf0 = mf = scf.RHF(mol).run(conv_tol=1)
mf = scf.addons.convert_to_uhf(mf)
mycc = cc.UCCSD(mf)
eris = mycc.ao2mo()
from pyscf.cc import ccsd_t_lambda_slow as ccsd_t_lambda
mycc0 = cc.CCSD(mf0)
eris0 = mycc0.ao2mo()
mycc0.kernel(eris=eris0)
t1 = mycc0.t1
t2 = mycc0.t2
imds = ccsd_t_lambda.make_intermediates(mycc0, t1, t2, eris0)
l1, l2 = ccsd_t_lambda.update_lambda(mycc0, t1, t2, t1, t2, eris0, imds)
l1ref, l2ref = ccsd_t_lambda.update_lambda(mycc0, t1, t2, l1, l2, eris0, imds)
t1 = (t1, t1)
t2aa = t2 - t2.transpose(1,0,2,3)
t2 = (t2aa, t2, t2aa)
l1 = (l1, l1)
l2aa = l2 - l2.transpose(1,0,2,3)
l2 = (l2aa, l2, l2aa)
imds = make_intermediates(mycc, t1, t2, eris)
l1, l2 = update_lambda(mycc, t1, t2, l1, l2, eris, imds)
print(abs(l2[1]-l2[1].transpose(1,0,2,3)-l2[0]).max())
print(abs(l2[1]-l2[1].transpose(0,1,3,2)-l2[2]).max())
print(abs(l1[0]-l1ref).max())
print(abs(l2[1]-l2ref).max())
[1 , (0. , -0.757 , 0.587)],
[1 , (0. , 0.757 , 0.587)]]
mol.basis = '631g'
mol.spin = 0
mol.build()
mf0 = mf = scf.RHF(mol).run(conv_tol=1.)
mf = scf.addons.convert_to_ghf(mf)
from pyscf.cc import ccsd_t_lambda_slow as ccsd_t_lambda
mycc0 = cc.CCSD(mf0)
eris0 = mycc0.ao2mo()
mycc0.kernel(eris=eris0)
t1 = mycc0.t1
t2 = mycc0.t2
imds = ccsd_t_lambda.make_intermediates(mycc0, t1, t2, eris0)
l1, l2 = ccsd_t_lambda.update_lambda(mycc0, t1, t2, t1, t2, eris0, imds)
l1ref, l2ref = ccsd_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(l2[1]-l2[1].transpose(1,0,2,3)-l2[0]).max())
print(abs(l2[1]-l2[1].transpose(0,1,3,2)-l2[0]).max())
print(abs(l1[0]-l1ref).max())
print(abs(l2[1]-l2ref).max())