def test_rdm_complex(self):
mol = gto.M()
mol.verbose = 0
nocc = 6
nvir = 8
mf = scf.GHF(mol)
nmo = nocc + nvir
numpy.random.seed(1)
eri = (numpy.random.random((nmo, nmo, nmo, nmo)) + numpy.random.random(
(nmo, nmo, nmo, nmo)) * 1j - (.5 + .5j))
eri = eri + eri.transpose(1, 0, 3, 2).conj()
eri = eri + eri.transpose(2, 3, 0, 1)
eri *= .1
def get_jk(mol, dm, *args, **kwargs):
vj = numpy.einsum('ijkl,lk->ij', eri, dm)
vk = numpy.einsum('ijkl,jk->il', eri, dm)
return vj, vk
def get_veff(mol, dm, *args, **kwargs):
vj, vk = get_jk(mol, dm)
return vj - vk
def ao2mofn(mos):
return eri
mf.get_jk = get_jk
mf.get_veff = get_veff
hcore = numpy.random.random((nmo, nmo)) * .2 + numpy.random.random(
(nmo, nmo)) * .2j
hcore = hcore + hcore.T.conj() + numpy.diag(range(nmo)) * 2
mf.get_hcore = lambda *args: hcore
mf.get_ovlp = lambda *args: numpy.eye(nmo)
orbspin = numpy.zeros(nmo, dtype=int)
orbspin[1::2] = 1
mf.mo_coeff = lib.tag_array(numpy.eye(nmo) + 0j, orbspin=orbspin)
mf.mo_occ = numpy.zeros(nmo)
mf.mo_occ[:nocc] = 1
mf.e_tot = mf.energy_elec(mf.make_rdm1(), hcore)[0]
mycc = cc.GCCSD(mf)
eris = gccsd._make_eris_incore(mycc, mf.mo_coeff, ao2mofn)
mycc.ao2mo = lambda *args, **kwargs: eris
mycc.kernel(eris=eris)
mycc.solve_lambda(eris=eris)
dm1 = mycc.make_rdm1()
dm2 = mycc.make_rdm2()
e1 = numpy.einsum('ij,ji', hcore, dm1)
e1 += numpy.einsum('ijkl,ijkl', eri, dm2) * .5
self.assertAlmostEqual(e1, mycc.e_tot, 7)
self.assertAlmostEqual(
abs(dm2 - dm2.transpose(1, 0, 3, 2).conj()).max(), 0, 9)
self.assertAlmostEqual(
abs(dm2 - dm2.transpose(2, 3, 0, 1)).max(), 0, 9)
self.assertAlmostEqual(
abs(dm2 + dm2.transpose(2, 1, 0, 3)).max(), 0, 9)
self.assertAlmostEqual(
abs(dm2 + dm2.transpose(0, 3, 2, 1)).max(), 0, 9)
def ao2mo(self, mo_coeff=None):
from pyscf.pbc import tools
with_df = self._scf.with_df
kpt = self._scf.kpt
def ao2mofn(mo_coeff):
nao, nmo = mo_coeff.shape
mo_a = mo_coeff[:nao//2]
mo_b = mo_coeff[nao//2:]
orbspin = getattr(mo_coeff, 'orbspin', None)
if orbspin is None:
eri = with_df.ao2mo(mo_a, kpt, compact=False)
eri += with_df.ao2mo(mo_b, kpt, compact=False)
eri1 = with_df.ao2mo((mo_a,mo_a,mo_b,mo_b), kpt, compact=False)
eri += eri1
eri += eri1.T
eri = eri.reshape([nmo]*4)
else:
mo = mo_a + mo_b
eri = with_df.ao2mo(mo, kpt, compact=False).reshape([nmo]*4)
sym_forbid = (orbspin[:,None] != orbspin)
eri[sym_forbid,:,:] = 0
eri[:,:,sym_forbid] = 0
return eri
# _scf.exxdiv affects eris.fock. HF exchange correction should be
# excluded from the Fock matrix.
with lib.temporary_env(self._scf, exxdiv=None):
eris = gccsd._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):
with_df = self._scf.with_df
kpt = self._scf.kpt
def ao2mofn(mo_coeff):
nao, nmo = mo_coeff.shape
mo_a = mo_coeff[:nao // 2]
mo_b = mo_coeff[nao // 2:]
orbspin = getattr(mo_coeff, 'orbspin', None)
if orbspin is None:
eri = with_df.ao2mo(mo_a, kpt, compact=False)
eri += with_df.ao2mo(mo_b, kpt, compact=False)
eri1 = with_df.ao2mo((mo_a, mo_a, mo_b, mo_b),
kpt,
compact=False)
eri += eri1
eri += eri1.T
eri = eri.reshape([nmo] * 4)
else:
mo = mo_a + mo_b
eri = with_df.ao2mo(mo, kpt, compact=False).reshape([nmo] * 4)
sym_forbid = (orbspin[:, None] != orbspin)
eri[sym_forbid, :, :] = 0
eri[:, :, sym_forbid] = 0
return eri
return gccsd._make_eris_incore(self, mo_coeff, ao2mofn=ao2mofn)
def ao2mo(self, mo_coeff=None):
from pyscf.pbc import tools
with_df = self._scf.with_df
kpt = self._scf.kpt
def ao2mofn(mo_coeff):
nao, nmo = mo_coeff.shape
mo_a = mo_coeff[:nao//2]
mo_b = mo_coeff[nao//2:]
orbspin = getattr(mo_coeff, 'orbspin', None)
if orbspin is None:
eri = with_df.ao2mo(mo_a, kpt, compact=False)
eri += with_df.ao2mo(mo_b, kpt, compact=False)
eri1 = with_df.ao2mo((mo_a,mo_a,mo_b,mo_b), kpt, compact=False)
eri += eri1
eri += eri1.T
eri = eri.reshape([nmo]*4)
else:
mo = mo_a + mo_b
eri = with_df.ao2mo(mo, kpt, compact=False).reshape([nmo]*4)
sym_forbid = (orbspin[:,None] != orbspin)
eri[sym_forbid,:,:] = 0
eri[:,:,sym_forbid] = 0
return eri
# _scf.exxdiv affects eris.fock. HF exchange correction should be
# excluded from the Fock matrix.
with lib.temporary_env(self._scf, exxdiv=None):
eris = gccsd._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 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)
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_rdm_complex(self):
mol = gto.M()
mol.verbose = 0
nocc = 6
nvir = 8
mf = scf.GHF(mol)
nmo = nocc + nvir
numpy.random.seed(1)
eri = (numpy.random.random((nmo,nmo,nmo,nmo)) +
numpy.random.random((nmo,nmo,nmo,nmo))* 1j - (.5+.5j))
eri = eri + eri.transpose(1,0,3,2).conj()
eri = eri + eri.transpose(2,3,0,1)
eri *= .1
def get_jk(mol, dm, *args,**kwargs):
vj = numpy.einsum('ijkl,lk->ij', eri, dm)
vk = numpy.einsum('ijkl,jk->il', eri, dm)
return vj, vk
def get_veff(mol, dm, *args, **kwargs):
vj, vk = get_jk(mol, dm)
return vj - vk
def ao2mofn(mos):
return eri
mf.get_jk = get_jk
mf.get_veff = get_veff
hcore = numpy.random.random((nmo,nmo)) * .2 + numpy.random.random((nmo,nmo))* .2j
hcore = hcore + hcore.T.conj() + numpy.diag(range(nmo))*2
mf.get_hcore = lambda *args: hcore
mf.get_ovlp = lambda *args: numpy.eye(nmo)
orbspin = numpy.zeros(nmo, dtype=int)
orbspin[1::2] = 1
mf.mo_coeff = lib.tag_array(numpy.eye(nmo) + 0j, orbspin=orbspin)
mf.mo_occ = numpy.zeros(nmo)
mf.mo_occ[:nocc] = 1
mf.e_tot = mf.energy_elec(mf.make_rdm1(), hcore)[0]
mycc = cc.GCCSD(mf)
eris = gccsd._make_eris_incore(mycc, mf.mo_coeff, ao2mofn)
mycc.ao2mo = lambda *args, **kwargs: eris
mycc.kernel(eris=eris)
mycc.solve_lambda(eris=eris)
dm1 = mycc.make_rdm1()
dm2 = mycc.make_rdm2()
e1 = numpy.einsum('ij,ji', hcore, dm1)
e1+= numpy.einsum('ijkl,ijkl', eri, dm2) * .5
self.assertAlmostEqual(e1, mycc.e_tot, 7)
self.assertAlmostEqual(abs(dm2-dm2.transpose(1,0,3,2).conj()).max(), 0, 9)
self.assertAlmostEqual(abs(dm2-dm2.transpose(2,3,0,1) ).max(), 0, 9)
self.assertAlmostEqual(abs(dm2+dm2.transpose(2,1,0,3) ).max(), 0, 9)
self.assertAlmostEqual(abs(dm2+dm2.transpose(0,3,2,1) ).max(), 0, 9)
