def test_ccsd(self):
mol = gto.M()
mf = scf.RHF(mol)
mcc = cc.CCSD(mf)
numpy.random.seed(12)
mcc.nocc = nocc = 5
mcc.nmo = nmo = 12
nvir = nmo - nocc
eri0 = numpy.random.random((nmo,nmo,nmo,nmo))
eri0 = ao2mo.restore(1, ao2mo.restore(8, eri0, nmo), nmo)
fock0 = numpy.random.random((nmo,nmo))
fock0 = fock0 + fock0.T + numpy.diag(range(nmo))*2
t1 = numpy.random.random((nocc,nvir))
t2 = numpy.random.random((nocc,nocc,nvir,nvir))
t2 = t2 + t2.transpose(1,0,3,2)
l1 = numpy.random.random((nocc,nvir))
l2 = numpy.random.random((nocc,nocc,nvir,nvir))
l2 = l2 + l2.transpose(1,0,3,2)
eris = cc.ccsd._ChemistsERIs()
eris.oooo = eri0[:nocc,:nocc,:nocc,:nocc].copy()
eris.ovoo = eri0[:nocc,nocc:,:nocc,:nocc].copy()
eris.oovv = eri0[:nocc,:nocc,nocc:,nocc:].copy()
eris.ovvo = eri0[:nocc,nocc:,nocc:,:nocc].copy()
idx = numpy.tril_indices(nvir)
eris.ovvv = eri0[:nocc,nocc:,nocc:,nocc:][:,:,idx[0],idx[1]].copy()
eris.vvvv = ao2mo.restore(4,eri0[nocc:,nocc:,nocc:,nocc:],nvir)
eris.fock = fock0
eris.mo_energy = fock0.diagonal()
saved = ccsd_lambda.make_intermediates(mcc, t1, t2, eris)
l1new, l2new = ccsd_lambda.update_lambda(mcc, t1, t2, l1, l2, eris, saved)
self.assertAlmostEqual(abs(l1new).sum(), 38172.7896467303, 8)
self.assertAlmostEqual(numpy.dot(l1new.flatten(), numpy.arange(35)), 739312.005491083, 8)
self.assertAlmostEqual(numpy.dot(l1new.flatten(), numpy.sin(numpy.arange(35))), 7019.50937051188, 8)
self.assertAlmostEqual(numpy.dot(numpy.sin(l1new.flatten()), numpy.arange(35)), 69.6652346635955, 8)
self.assertAlmostEqual(abs(l2new).sum(), 72035.4931071527, 8)
self.assertAlmostEqual(abs(l2new-l2new.transpose(1,0,3,2)).sum(), 0, 9)
self.assertAlmostEqual(numpy.dot(l2new.flatten(), numpy.arange(35**2)), 48427109.5409886, 7)
self.assertAlmostEqual(numpy.dot(l2new.flatten(), numpy.sin(numpy.arange(35**2))), 137.758016736487, 8)
self.assertAlmostEqual(numpy.dot(numpy.sin(l2new.flatten()), numpy.arange(35**2)), 507.656936701192, 8)
mcc.max_memory = 0
saved = ccsd_lambda.make_intermediates(mcc, t1, t2, eris)
l1new, l2new = ccsd_lambda.update_lambda(mcc, t1, t2, l1, l2, eris, saved)
self.assertAlmostEqual(abs(l1new).sum(), 38172.7896467303, 8)
self.assertAlmostEqual(numpy.dot(l1new.flatten(), numpy.arange(35)), 739312.005491083, 8)
self.assertAlmostEqual(numpy.dot(l1new.flatten(), numpy.sin(numpy.arange(35))), 7019.50937051188, 8)
self.assertAlmostEqual(numpy.dot(numpy.sin(l1new.flatten()), numpy.arange(35)), 69.6652346635955, 8)
self.assertAlmostEqual(abs(l2new).sum(), 72035.4931071527, 8)
self.assertAlmostEqual(abs(l2new-l2new.transpose(1,0,3,2)).sum(), 0, 9)
self.assertAlmostEqual(numpy.dot(l2new.flatten(), numpy.arange(35**2)), 48427109.5409886, 7)
self.assertAlmostEqual(numpy.dot(l2new.flatten(), numpy.sin(numpy.arange(35**2))), 137.758016736487, 8)
self.assertAlmostEqual(numpy.dot(numpy.sin(l2new.flatten()), numpy.arange(35**2)), 507.656936701192, 8)
def update_lambda(mycc, t1, t2, l1, l2, eris=None, imds=None):
if eris is None: eris = mycc.ao2mo()
if imds is None: imds = make_intermediates(mycc, t1, t2, eris)
l1, l2 = ccsd_lambda.update_lambda(mycc, t1, t2, l1, l2, eris, imds)
l1 += imds.l1_t
l2 += imds.l2_t
return l1, l2
def update_lambda(mycc, t1, t2, l1, l2, eris=None, imds=None):
if eris is None: eris = mycc.ao2mo()
if imds is None: imds = make_intermediates(mycc, t1, t2, eris)
l1, l2 = ccsd_lambda.update_lambda(mycc, t1, t2, l1, l2, eris, imds)
l1 += imds.l1_t
l2 += imds.l2_t
return l1, l2
l1 = mycc.spin2spatial(l1, mycc.mo_coeff.orbspin)
l2 = mycc.spin2spatial(l2, mycc.mo_coeff.orbspin)
print(lib.finger(l1[0]) - -0.0030030170069977758)
print(lib.finger(l1[1]) - -0.0030030170069977758)
print(lib.finger(l2[0]) - -0.041444910588788492)
print(lib.finger(l2[1]) - 0.1077575086912813)
print(lib.finger(l2[2]) - -0.041444910588788492)
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())
from pyscf.cc import ccsd
mycc0 = ccsd.CCSD(mf0)
eris0 = mycc0.ao2mo()
mycc0.kernel(eris=eris0)
t1 = mycc0.t1
t2 = mycc0.t2
imds = ccsd_lambda.make_intermediates(mycc0, t1, t2, eris0)
l1, l2 = ccsd_lambda.update_lambda(mycc0, t1, t2, t1, t2, eris0, imds)
l1ref, l2ref = ccsd_lambda.update_lambda(mycc0, t1, t2, l1, l2, eris0,
imds)
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).max())
print(abs(l2[1] - l2ref).max())
def test_ccsd(self):
mol = gto.M()
mf = scf.RHF(mol)
mcc = cc.CCSD(mf)
numpy.random.seed(12)
mcc.nocc = nocc = 5
mcc.nmo = nmo = 12
nvir = nmo - nocc
eri0 = numpy.random.random((nmo, nmo, nmo, nmo))
eri0 = ao2mo.restore(1, ao2mo.restore(8, eri0, nmo), nmo)
fock0 = numpy.random.random((nmo, nmo))
fock0 = fock0 + fock0.T + numpy.diag(range(nmo)) * 2
t1 = numpy.random.random((nocc, nvir))
t2 = numpy.random.random((nocc, nocc, nvir, nvir))
t2 = t2 + t2.transpose(1, 0, 3, 2)
l1 = numpy.random.random((nocc, nvir))
l2 = numpy.random.random((nocc, nocc, nvir, nvir))
l2 = l2 + l2.transpose(1, 0, 3, 2)
eris = cc.ccsd._ChemistsERIs()
eris.oooo = eri0[:nocc, :nocc, :nocc, :nocc].copy()
eris.ovoo = eri0[:nocc, nocc:, :nocc, :nocc].copy()
eris.oovv = eri0[:nocc, :nocc, nocc:, nocc:].copy()
eris.ovvo = eri0[:nocc, nocc:, nocc:, :nocc].copy()
idx = numpy.tril_indices(nvir)
eris.ovvv = eri0[:nocc, nocc:, nocc:, nocc:][:, :, idx[0],
idx[1]].copy()
eris.vvvv = ao2mo.restore(4, eri0[nocc:, nocc:, nocc:, nocc:], nvir)
eris.fock = fock0
eris.mo_energy = fock0.diagonal()
saved = ccsd_lambda.make_intermediates(mcc, t1, t2, eris)
l1new, l2new = ccsd_lambda.update_lambda(mcc, t1, t2, l1, l2, eris,
saved)
self.assertAlmostEqual(abs(l1new).sum(), 38172.7896467303, 8)
self.assertAlmostEqual(numpy.dot(l1new.flatten(), numpy.arange(35)),
739312.005491083, 8)
self.assertAlmostEqual(
numpy.dot(l1new.flatten(), numpy.sin(numpy.arange(35))),
7019.50937051188, 8)
self.assertAlmostEqual(
numpy.dot(numpy.sin(l1new.flatten()), numpy.arange(35)),
69.6652346635955, 8)
self.assertAlmostEqual(abs(l2new).sum(), 72035.4931071527, 8)
self.assertAlmostEqual(
abs(l2new - l2new.transpose(1, 0, 3, 2)).sum(), 0, 9)
self.assertAlmostEqual(numpy.dot(l2new.flatten(), numpy.arange(35**2)),
48427109.5409886, 7)
self.assertAlmostEqual(
numpy.dot(l2new.flatten(), numpy.sin(numpy.arange(35**2))),
137.758016736487, 8)
self.assertAlmostEqual(
numpy.dot(numpy.sin(l2new.flatten()), numpy.arange(35**2)),
507.656936701192, 8)
mcc.max_memory = 0
saved = ccsd_lambda.make_intermediates(mcc, t1, t2, eris)
l1new, l2new = ccsd_lambda.update_lambda(mcc, t1, t2, l1, l2, eris,
saved)
self.assertAlmostEqual(abs(l1new).sum(), 38172.7896467303, 8)
self.assertAlmostEqual(numpy.dot(l1new.flatten(), numpy.arange(35)),
739312.005491083, 8)
self.assertAlmostEqual(
numpy.dot(l1new.flatten(), numpy.sin(numpy.arange(35))),
7019.50937051188, 8)
self.assertAlmostEqual(
numpy.dot(numpy.sin(l1new.flatten()), numpy.arange(35)),
69.6652346635955, 8)
self.assertAlmostEqual(abs(l2new).sum(), 72035.4931071527, 8)
self.assertAlmostEqual(
abs(l2new - l2new.transpose(1, 0, 3, 2)).sum(), 0, 9)
self.assertAlmostEqual(numpy.dot(l2new.flatten(), numpy.arange(35**2)),
48427109.5409886, 7)
self.assertAlmostEqual(
numpy.dot(l2new.flatten(), numpy.sin(numpy.arange(35**2))),
137.758016736487, 8)
self.assertAlmostEqual(
numpy.dot(numpy.sin(l2new.flatten()), numpy.arange(35**2)),
507.656936701192, 8)
def update_lambda(mycc, t1, t2, l1, l2, eris=None, imds=None):
l1, l2 = ccsd_lambda.update_lambda(mycc, t1, t2, l1, l2, eris,
imds)
return numpy.zeros_like(l1), l2
l1, l2 = mycc.solve_lambda(mycc.t1, mycc.t2, eris=eris)
l1 = mycc.spin2spatial(l1, mycc.mo_coeff.orbspin)
l2 = mycc.spin2spatial(l2, mycc.mo_coeff.orbspin)
print(lib.finger(l1[0]) --0.0030030170069977758)
print(lib.finger(l1[1]) --0.0030030170069977758)
print(lib.finger(l2[0]) --0.041444910588788492 )
print(lib.finger(l2[1]) - 0.1077575086912813 )
print(lib.finger(l2[2]) --0.041444910588788492 )
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())
from pyscf.cc import ccsd
mycc0 = ccsd.CCSD(mf0)
eris0 = mycc0.ao2mo()
mycc0.kernel(eris=eris0)
t1 = mycc0.t1
t2 = mycc0.t2
imds = ccsd_lambda.make_intermediates(mycc0, t1, t2, eris0)
l1, l2 = ccsd_lambda.update_lambda(mycc0, t1, t2, t1, t2, eris0, imds)
l1ref, l2ref = ccsd_lambda.update_lambda(mycc0, t1, t2, l1, l2, eris0, imds)
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).max())
print(abs(l2[1]-l2ref).max())