def ao2mo(self, mo_coeff=None):
nmo = self.nmo
mem_incore = nmo**4*2 * 8/1e6
mem_now = lib.current_memory()[0]
if (self._scf._eri is not None and
(mem_incore+mem_now < self.max_memory) or self.mol.incore_anyway):
return gccsd._make_eris_incore(self, mo_coeff)
elif getattr(self._scf, 'with_df', None):
raise NotImplementedError
else:
return gccsd._make_eris_outcore(self, mo_coeff)
def ao2mo(self, mo_coeff=None):
nmo = self.nmo
mem_incore = nmo**4*2 * 8/1e6
mem_now = lib.current_memory()[0]
if (self._scf._eri is not None and
(mem_incore+mem_now < self.max_memory) or self.mol.incore_anyway):
return gccsd._make_eris_incore(self, mo_coeff)
elif getattr(self._scf, 'with_df', None):
raise NotImplementedError
else:
return gccsd._make_eris_outcore(self, mo_coeff)
def test_ERIS(self):
gcc = gccsd.GCCSD(mf, frozen=4)
numpy.random.seed(9)
mo_coeff0 = numpy.random.random(mf.mo_coeff.shape) - .9
nao = mo_coeff0.shape[0] // 2
orbspin = numpy.array([
0, 1, 0, 1, 0, 1, 0, 0, 1, 0, 1, 0, 1, 1, 0, 0, 1, 0, 1, 0, 1, 1,
0, 1, 0, 1
])
mo_coeff0[nao:, orbspin == 0] = 0
mo_coeff0[:nao, orbspin == 1] = 0
mo_coeff1 = mo_coeff0.copy()
mo_coeff1[-1, 0] = 1e-12
eris = gccsd._make_eris_incore(gcc, mo_coeff0)
self.assertAlmostEqual(lib.finger(eris.oooo), 15.97533838570434, 9)
self.assertAlmostEqual(lib.finger(eris.ooov), -80.97666019169982, 9)
self.assertAlmostEqual(lib.finger(eris.oovv), 278.00028168381675, 9)
self.assertAlmostEqual(lib.finger(eris.ovov), 2.34326750142844, 9)
self.assertAlmostEqual(lib.finger(eris.ovvv), 908.61659731634768, 9)
self.assertAlmostEqual(lib.finger(eris.vvvv), 756.77383112217694, 9)
eris = gccsd._make_eris_outcore(gcc, mo_coeff0)
self.assertAlmostEqual(lib.finger(eris.oooo), 15.97533838570434, 9)
self.assertAlmostEqual(lib.finger(eris.ooov), -80.97666019169982, 9)
self.assertAlmostEqual(lib.finger(eris.oovv), 278.00028168381675, 9)
self.assertAlmostEqual(lib.finger(eris.ovov), 2.34326750142844, 9)
self.assertAlmostEqual(lib.finger(eris.ovvv), 908.61659731634768, 9)
self.assertAlmostEqual(lib.finger(eris.vvvv), 756.77383112217694, 9)
eris = gccsd._make_eris_incore(gcc, mo_coeff1)
self.assertAlmostEqual(lib.finger(eris.oooo), 15.97533838570434, 9)
self.assertAlmostEqual(lib.finger(eris.ooov), -80.97666019169982, 9)
self.assertAlmostEqual(lib.finger(eris.oovv), 278.00028168381675, 9)
self.assertAlmostEqual(lib.finger(eris.ovov), 2.34326750142844, 9)
self.assertAlmostEqual(lib.finger(eris.ovvv), 908.61659731634768, 9)
self.assertAlmostEqual(lib.finger(eris.vvvv), 756.77383112217694, 9)
gcc.max_memory = 0
eris = gcc.ao2mo(mo_coeff1)
self.assertAlmostEqual(lib.finger(eris.oooo), 15.97533838570434, 9)
self.assertAlmostEqual(lib.finger(eris.ooov), -80.97666019169982, 9)
self.assertAlmostEqual(lib.finger(eris.oovv), 278.00028168381675, 9)
self.assertAlmostEqual(lib.finger(eris.ovov), 2.34326750142844, 9)
self.assertAlmostEqual(lib.finger(eris.ovvv), 908.61659731634768, 9)
self.assertAlmostEqual(lib.finger(eris.vvvv), 756.77383112217694, 9)
def test_ERIS(self):
gcc = gccsd.GCCSD(mf, frozen=4)
numpy.random.seed(9)
mo_coeff0 = numpy.random.random(mf.mo_coeff.shape) - .9
nao = mo_coeff0.shape[0]//2
orbspin = numpy.array([0,1,0,1,0,1,0,0,1,0,1,0,1,1,0,0,1,0,1,0,1,1,0,1,0,1])
mo_coeff0[nao:,orbspin==0] = 0
mo_coeff0[:nao,orbspin==1] = 0
mo_coeff1 = mo_coeff0.copy()
mo_coeff1[-1,0] = 1e-12
eris = gccsd._make_eris_incore(gcc, mo_coeff0)
self.assertAlmostEqual(lib.finger(eris.oooo), 15.97533838570434, 9)
self.assertAlmostEqual(lib.finger(eris.ooov), -80.97666019169982, 9)
self.assertAlmostEqual(lib.finger(eris.oovv), 278.00028168381675, 9)
self.assertAlmostEqual(lib.finger(eris.ovov), 2.34326750142844, 9)
self.assertAlmostEqual(lib.finger(eris.ovvv), 908.61659731634768, 9)
self.assertAlmostEqual(lib.finger(eris.vvvv), 756.77383112217694, 9)
eris = gccsd._make_eris_outcore(gcc, mo_coeff0)
self.assertAlmostEqual(lib.finger(eris.oooo), 15.97533838570434, 9)
self.assertAlmostEqual(lib.finger(eris.ooov), -80.97666019169982, 9)
self.assertAlmostEqual(lib.finger(eris.oovv), 278.00028168381675, 9)
self.assertAlmostEqual(lib.finger(eris.ovov), 2.34326750142844, 9)
self.assertAlmostEqual(lib.finger(eris.ovvv), 908.61659731634768, 9)
self.assertAlmostEqual(lib.finger(eris.vvvv), 756.77383112217694, 9)
eris = gccsd._make_eris_incore(gcc, mo_coeff1)
self.assertAlmostEqual(lib.finger(eris.oooo), 15.97533838570434, 9)
self.assertAlmostEqual(lib.finger(eris.ooov), -80.97666019169982, 9)
self.assertAlmostEqual(lib.finger(eris.oovv), 278.00028168381675, 9)
self.assertAlmostEqual(lib.finger(eris.ovov), 2.34326750142844, 9)
self.assertAlmostEqual(lib.finger(eris.ovvv), 908.61659731634768, 9)
self.assertAlmostEqual(lib.finger(eris.vvvv), 756.77383112217694, 9)
gcc.max_memory = 0
eris = gcc.ao2mo(mo_coeff1)
self.assertAlmostEqual(lib.finger(eris.oooo), 15.97533838570434, 9)
self.assertAlmostEqual(lib.finger(eris.ooov), -80.97666019169982, 9)
self.assertAlmostEqual(lib.finger(eris.oovv), 278.00028168381675, 9)
self.assertAlmostEqual(lib.finger(eris.ovov), 2.34326750142844, 9)
self.assertAlmostEqual(lib.finger(eris.ovvv), 908.61659731634768, 9)
self.assertAlmostEqual(lib.finger(eris.vvvv), 756.77383112217694, 9)
