def test_ERIS(self):
mycc = rccsd.RCCSD(mf)
numpy.random.seed(1)
mo_coeff = numpy.random.random(mf.mo_coeff.shape)
eris = rccsd._make_eris_incore(mycc, mo_coeff)
self.assertAlmostEqual(lib.finger(eris.oooo), 4.963884938282539, 11)
self.assertAlmostEqual(lib.finger(eris.ovoo), -1.362368189698315, 11)
self.assertAlmostEqual(lib.finger(eris.ovov), 125.815506844421580, 11)
self.assertAlmostEqual(lib.finger(eris.oovv), 55.123681017639463, 11)
self.assertAlmostEqual(lib.finger(eris.ovvo), 133.480835278982620, 11)
self.assertAlmostEqual(lib.finger(eris.ovvv), 95.756230114113222, 11)
self.assertAlmostEqual(lib.finger(eris.vvvv), -10.450387490987071, 11)
ccsd.MEMORYMIN, bak = 0, ccsd.MEMORYMIN
mycc.max_memory = 0
eris1 = mycc.ao2mo(mo_coeff)
ccsd.MEMORYMIN = bak
self.assertAlmostEqual(
abs(numpy.array(eris1.oooo) - eris.oooo).max(), 0, 11)
self.assertAlmostEqual(
abs(numpy.array(eris1.ovoo) - eris.ovoo).max(), 0, 11)
self.assertAlmostEqual(
abs(numpy.array(eris1.ovov) - eris.ovov).max(), 0, 11)
self.assertAlmostEqual(
abs(numpy.array(eris1.oovv) - eris.oovv).max(), 0, 11)
self.assertAlmostEqual(
abs(numpy.array(eris1.ovvo) - eris.ovvo).max(), 0, 11)
self.assertAlmostEqual(
abs(numpy.array(eris1.ovvv) - eris.ovvv).max(), 0, 11)
self.assertAlmostEqual(
abs(numpy.array(eris1.vvvv) - eris.vvvv).max(), 0, 11)
# Testing the complex MO integrals
def ao2mofn(mos):
if isinstance(mos, numpy.ndarray) and mos.ndim == 2:
mos = [mos] * 4
nmos = [mo.shape[1] for mo in mos]
eri_mo = ao2mo.kernel(mf._eri, mos, compact=False).reshape(nmos)
return eri_mo * 1j
eris1 = rccsd._make_eris_incore(mycc, mo_coeff, ao2mofn=ao2mofn)
self.assertAlmostEqual(abs(eris1.oooo.imag - eris.oooo).max(), 0, 11)
self.assertAlmostEqual(abs(eris1.ovoo.imag - eris.ovoo).max(), 0, 11)
self.assertAlmostEqual(abs(eris1.ovov.imag - eris.ovov).max(), 0, 11)
self.assertAlmostEqual(abs(eris1.oovv.imag - eris.oovv).max(), 0, 11)
self.assertAlmostEqual(abs(eris1.ovvo.imag - eris.ovvo).max(), 0, 11)
self.assertAlmostEqual(abs(eris1.ovvv.imag - eris.ovvv).max(), 0, 11)
self.assertAlmostEqual(abs(eris1.vvvv.imag - eris.vvvv).max(), 0, 11)
def test_ERIS(self):
mycc = rccsd.RCCSD(mf)
numpy.random.seed(1)
mo_coeff = numpy.random.random(mf.mo_coeff.shape)
eris = rccsd._make_eris_incore(mycc, mo_coeff)
self.assertAlmostEqual(lib.finger(eris.oooo), 4.963884938282539, 11)
self.assertAlmostEqual(lib.finger(eris.ovoo), -1.362368189698315, 11)
self.assertAlmostEqual(lib.finger(eris.ovov),125.815506844421580, 11)
self.assertAlmostEqual(lib.finger(eris.oovv), 55.123681017639463, 11)
self.assertAlmostEqual(lib.finger(eris.ovvo),133.480835278982620, 11)
self.assertAlmostEqual(lib.finger(eris.ovvv), 95.756230114113222, 11)
self.assertAlmostEqual(lib.finger(eris.vvvv),-10.450387490987071, 11)
ccsd.MEMORYMIN, bak = 0, ccsd.MEMORYMIN
mycc.max_memory = 0
eris1 = mycc.ao2mo(mo_coeff)
ccsd.MEMORYMIN = bak
self.assertAlmostEqual(abs(numpy.array(eris1.oooo)-eris.oooo).max(), 0, 11)
self.assertAlmostEqual(abs(numpy.array(eris1.ovoo)-eris.ovoo).max(), 0, 11)
self.assertAlmostEqual(abs(numpy.array(eris1.ovov)-eris.ovov).max(), 0, 11)
self.assertAlmostEqual(abs(numpy.array(eris1.oovv)-eris.oovv).max(), 0, 11)
self.assertAlmostEqual(abs(numpy.array(eris1.ovvo)-eris.ovvo).max(), 0, 11)
self.assertAlmostEqual(abs(numpy.array(eris1.ovvv)-eris.ovvv).max(), 0, 11)
self.assertAlmostEqual(abs(numpy.array(eris1.vvvv)-eris.vvvv).max(), 0, 11)
# Testing the complex MO integrals
def ao2mofn(mos):
if isinstance(mos, numpy.ndarray) and mos.ndim == 2:
mos = [mos]*4
nmos = [mo.shape[1] for mo in mos]
eri_mo = ao2mo.kernel(mf._eri, mos, compact=False).reshape(nmos)
return eri_mo * 1j
eris1 = rccsd._make_eris_incore(mycc, mo_coeff, ao2mofn=ao2mofn)
self.assertAlmostEqual(abs(eris1.oooo.imag-eris.oooo).max(), 0, 11)
self.assertAlmostEqual(abs(eris1.ovoo.imag-eris.ovoo).max(), 0, 11)
self.assertAlmostEqual(abs(eris1.ovov.imag-eris.ovov).max(), 0, 11)
self.assertAlmostEqual(abs(eris1.oovv.imag-eris.oovv).max(), 0, 11)
self.assertAlmostEqual(abs(eris1.ovvo.imag-eris.ovvo).max(), 0, 11)
self.assertAlmostEqual(abs(eris1.ovvv.imag-eris.ovvv).max(), 0, 11)
self.assertAlmostEqual(abs(eris1.vvvv.imag-eris.vvvv).max(), 0, 11)
def ao2mo(self, mo_coeff=None):
from pyscf.cc import rccsd
from pyscf.pbc import tools
from pyscf.pbc.cc.ccsd import _adjust_occ
ao2mofn = mp.mp2._gen_ao2mofn(self._scf)
with lib.temporary_env(self._scf, exxdiv=None):
eris = rccsd._make_eris_incore(self, mo_coeff, ao2mofn=ao2mofn)
if mo_coeff is self._scf.mo_coeff:
eris.mo_energy = self._scf.mo_energy[self.get_frozen_mask()]
else:
madelung = tools.madelung(self._scf.cell, self._scf.kpt)
eris.mo_energy = _adjust_occ(eris.mo_energy, eris.nocc, -madelung)
return eris
def ao2mo(self, mo_coeff=None):
from pyscf.cc import rccsd
from pyscf.pbc import tools
from pyscf.pbc.cc.ccsd import _adjust_occ
ao2mofn = mp.mp2._gen_ao2mofn(self._scf)
with lib.temporary_env(self._scf, exxdiv=None):
eris = rccsd._make_eris_incore(self, mo_coeff, ao2mofn=ao2mofn)
if mo_coeff is self._scf.mo_coeff:
eris.mo_energy = self._scf.mo_energy[self.get_frozen_mask()]
else:
madelung = tools.madelung(self._scf.cell, self._scf.kpt)
eris.mo_energy = _adjust_occ(eris.mo_energy, eris.nocc, -madelung)
return eris
def ao2mo(self, mo_coeff=None):
from pyscf.pbc import tools
ao2mofn = mp.mp2._gen_ao2mofn(self._scf)
# _scf.exxdiv affects eris.fock. HF exchange correction should be
# excluded from the Fock matrix.
with lib.temporary_env(self._scf, exxdiv=None):
eris = rccsd._make_eris_incore(self, mo_coeff, ao2mofn=ao2mofn)
# eris.mo_energy so far is just the diagonal part of the Fock matrix
# without the exxdiv treatment. Here to add the exchange correction to
# get better orbital energies. It is important for the low-dimension
# systems since their occupied and the virtual orbital energies may
# overlap which may lead to numerical issue in the CCSD iterations.
if mo_coeff is self._scf.mo_coeff:
eris.mo_energy = self._scf.mo_energy[self.get_frozen_mask()]
else:
# Add the HFX correction of Ewald probe charge method.
# FIXME: Whether to add this correction for other exxdiv treatments?
# Without the correction, MP2 energy may be largely off the
# correct value.
madelung = tools.madelung(self._scf.cell, self._scf.kpt)
eris.mo_energy = _adjust_occ(eris.mo_energy, eris.nocc, -madelung)
return eris
def ao2mo(self, mo_coeff=None):
from pyscf.pbc import tools
ao2mofn = mp.mp2._gen_ao2mofn(self._scf)
# _scf.exxdiv affects eris.fock. HF exchange correction should be
# excluded from the Fock matrix.
with lib.temporary_env(self._scf, exxdiv=None):
eris = rccsd._make_eris_incore(self, mo_coeff, ao2mofn=ao2mofn)
# eris.mo_energy so far is just the diagonal part of the Fock matrix
# without the exxdiv treatment. Here to add the exchange correction to
# get better orbital energies. It is important for the low-dimension
# systems since their occupied and the virtual orbital energies may
# overlap which may lead to numerical issue in the CCSD iterations.
#if mo_coeff is self._scf.mo_coeff:
# eris.mo_energy = self._scf.mo_energy[self.get_frozen_mask()]
#else:
# # Add the HFX correction of Ewald probe charge method.
# # FIXME: Whether to add this correction for other exxdiv treatments?
# # Without the correction, MP2 energy may be largely off the
# # correct value.
madelung = tools.madelung(self._scf.cell, self._scf.kpt)
eris.mo_energy = _adjust_occ(eris.mo_energy, eris.nocc, -madelung)
return eris
def ao2mo(self, mo_coeff=None):
from pyscf.cc import rccsd
ao2mofn = mp.mp2._gen_ao2mofn(self._scf)
return rccsd._make_eris_incore(self, mo_coeff, ao2mofn=ao2mofn)
def ao2mo(self, mo_coeff=None):
ao2mofn = mp.mp2._gen_ao2mofn(self._scf)
return rccsd._make_eris_incore(self, mo_coeff, ao2mofn=ao2mofn)