def test_gccsd_t_complex(self):
nocc, nvir = 4, 6
nmo = nocc + nvir
numpy.random.seed(1)
eris = cc.gccsd._PhysicistsERIs()
h = (numpy.random.random((nmo,nmo)) +
numpy.random.random((nmo,nmo)) * .6j - .5-.3j)
eris.fock = h + h.T.conj() + numpy.diag(numpy.arange(nmo)) * 2
eri1 = (numpy.random.random((nmo,nmo,nmo,nmo)) +
numpy.random.random((nmo,nmo,nmo,nmo))*.8j - .5-.4j)
eri1 = eri1 - eri1.transpose(0,1,3,2)
eri1 = eri1 - eri1.transpose(1,0,2,3)
eri1 = eri1 + eri1.transpose(2,3,0,1).conj()
eris.ovvv = eri1[:nocc,nocc:,nocc:,nocc:]
eris.oovv = eri1[:nocc,:nocc,nocc:,nocc:]
eris.ooov = eri1[:nocc,:nocc,:nocc,nocc:]
t2 = (numpy.random.random((nocc,nocc,nvir,nvir)) +
numpy.random.random((nocc,nocc,nvir,nvir))*.8j - .5-.4j)
t2 = t2 - t2.transpose(0,1,3,2)
t2 = t2 - t2.transpose(1,0,2,3)
t1 = (numpy.random.random((nocc,nvir)) +
numpy.random.random((nocc,nvir))*.8j - .5-.4j)
eris.mo_energy = eris.fock.diagonal().real
gcc = cc.gccsd.GCCSD(scf.GHF(gto.M()))
self.assertAlmostEqual(gccsd_t.kernel(gcc, eris, t1, t2),
(-104.15886718888137+0.30739952563327672j), 9)
def test_gccsd_t(self):
mf1 = copy.copy(mf)
nao, nmo = mf.mo_coeff[0].shape
numpy.random.seed(10)
mf1.mo_coeff = numpy.random.random((2,nao,nmo))
numpy.random.seed(12)
nocca, noccb = mol.nelec
nmo = mf1.mo_occ[0].size
nvira = nmo - nocca
nvirb = nmo - noccb
t1a = .1 * numpy.random.random((nocca,nvira))
t1b = .1 * numpy.random.random((noccb,nvirb))
t2aa = .1 * numpy.random.random((nocca,nocca,nvira,nvira))
t2aa = t2aa - t2aa.transpose(0,1,3,2)
t2aa = t2aa - t2aa.transpose(1,0,2,3)
t2bb = .1 * numpy.random.random((noccb,noccb,nvirb,nvirb))
t2bb = t2bb - t2bb.transpose(0,1,3,2)
t2bb = t2bb - t2bb.transpose(1,0,2,3)
t2ab = .1 * numpy.random.random((nocca,noccb,nvira,nvirb))
mycc = cc.GCCSD(mf1)
t1 = mycc.spatial2spin((t1a, t1b ))
t2 = mycc.spatial2spin((t2aa, t2ab, t2bb))
eris = mycc.ao2mo()
e3a = gccsd_t.kernel(mycc, eris, t1, t2)
self.assertAlmostEqual(e3a, 9877.2780859693339, 6)
def test_ccsd_t_complex(self):
mol = gto.M()
numpy.random.seed(12)
nocc, nvir = 3, 4
nmo = nocc + nvir
eris = cc.rccsd._ChemistsERIs()
eri1 = (numpy.random.random(
(nmo, nmo, nmo, nmo)) + numpy.random.random(
(nmo, nmo, nmo, nmo)) * .8j - .5 - .4j)
eri1 = eri1 + eri1.transpose(1, 0, 2, 3)
eri1 = eri1 + eri1.transpose(0, 1, 3, 2)
eri1 = eri1 + eri1.transpose(2, 3, 0, 1)
eri1 *= .1
eris.ovvv = eri1[:nocc, nocc:, nocc:, nocc:]
eris.ovoo = eri1[:nocc, nocc:, :nocc, :nocc]
eris.ovov = eri1[:nocc, nocc:, :nocc, nocc:]
t1 = (numpy.random.random((nocc, nvir)) * .1 + numpy.random.random(
(nocc, nvir)) * .1j)
t2 = (numpy.random.random(
(nocc, nocc, nvir, nvir)) * .1 + numpy.random.random(
(nocc, nocc, nvir, nvir)) * .1j)
t2 = t2 + t2.transpose(1, 0, 3, 2)
mf = scf.RHF(mol)
mcc = cc.CCSD(mf)
f = (numpy.random.random((nmo, nmo)) * .1 + numpy.random.random(
(nmo, nmo)) * .1j)
eris.fock = f + f.T.conj() + numpy.diag(numpy.arange(nmo))
eris.mo_energy = eris.fock.diagonal().real
e0 = ccsd_t.kernel(mcc, eris, t1, t2)
eri2 = numpy.zeros((nmo * 2, nmo * 2, nmo * 2, nmo * 2),
dtype=numpy.complex128)
orbspin = numpy.zeros(nmo * 2, dtype=int)
orbspin[1::2] = 1
eri2[0::2, 0::2, 0::2, 0::2] = eri1
eri2[1::2, 1::2, 0::2, 0::2] = eri1
eri2[0::2, 0::2, 1::2, 1::2] = eri1
eri2[1::2, 1::2, 1::2, 1::2] = eri1
eri2 = eri2.transpose(0, 2, 1, 3) - eri2.transpose(0, 2, 3, 1)
fock = numpy.zeros((nmo * 2, nmo * 2), dtype=numpy.complex128)
fock[0::2, 0::2] = eris.fock
fock[1::2, 1::2] = eris.fock
eris1 = gccsd._PhysicistsERIs()
eris1.ovvv = eri2[:nocc * 2, nocc * 2:, nocc * 2:, nocc * 2:]
eris1.oovv = eri2[:nocc * 2, :nocc * 2, nocc * 2:, nocc * 2:]
eris1.ooov = eri2[:nocc * 2, :nocc * 2, :nocc * 2, nocc * 2:]
eris1.fock = fock
eris1.mo_energy = fock.diagonal().real
t1 = gccsd.spatial2spin(t1, orbspin)
t2 = gccsd.spatial2spin(t2, orbspin)
gcc = gccsd.GCCSD(scf.GHF(gto.M()))
e1 = gccsd_t.kernel(gcc, eris1, t1, t2)
self.assertAlmostEqual(e0, e1.real, 9)
self.assertAlmostEqual(e1,
-0.98756910139720788 - 0.0019567929592079489j,
9)
def test_ccsd_t_complex(self):
mol = gto.M()
numpy.random.seed(12)
nocc, nvir = 3, 4
nmo = nocc + nvir
eris = cc.rccsd._ChemistsERIs()
eri1 = (numpy.random.random((nmo,nmo,nmo,nmo)) +
numpy.random.random((nmo,nmo,nmo,nmo)) * .8j - .5-.4j)
eri1 = eri1 + eri1.transpose(1,0,2,3)
eri1 = eri1 + eri1.transpose(0,1,3,2)
eri1 = eri1 + eri1.transpose(2,3,0,1)
eri1 *= .1
eris.ovvv = eri1[:nocc,nocc:,nocc:,nocc:]
eris.ovoo = eri1[:nocc,nocc:,:nocc,:nocc]
eris.ovov = eri1[:nocc,nocc:,:nocc,nocc:]
t1 = (numpy.random.random((nocc,nvir)) * .1 +
numpy.random.random((nocc,nvir)) * .1j)
t2 = (numpy.random.random((nocc,nocc,nvir,nvir)) * .1 +
numpy.random.random((nocc,nocc,nvir,nvir)) * .1j)
t2 = t2 + t2.transpose(1,0,3,2)
mf = scf.RHF(mol)
mcc = cc.CCSD(mf)
f = (numpy.random.random((nmo,nmo)) * .1 +
numpy.random.random((nmo,nmo)) * .1j)
eris.fock = f+f.T.conj() + numpy.diag(numpy.arange(nmo))
eris.mo_energy = eris.fock.diagonal().real
e0 = ccsd_t.kernel(mcc, eris, t1, t2)
eri2 = numpy.zeros((nmo*2,nmo*2,nmo*2,nmo*2), dtype=numpy.complex)
orbspin = numpy.zeros(nmo*2,dtype=int)
orbspin[1::2] = 1
eri2[0::2,0::2,0::2,0::2] = eri1
eri2[1::2,1::2,0::2,0::2] = eri1
eri2[0::2,0::2,1::2,1::2] = eri1
eri2[1::2,1::2,1::2,1::2] = eri1
eri2 = eri2.transpose(0,2,1,3) - eri2.transpose(0,2,3,1)
fock = numpy.zeros((nmo*2,nmo*2), dtype=numpy.complex)
fock[0::2,0::2] = eris.fock
fock[1::2,1::2] = eris.fock
eris1 = gccsd._PhysicistsERIs()
eris1.ovvv = eri2[:nocc*2,nocc*2:,nocc*2:,nocc*2:]
eris1.oovv = eri2[:nocc*2,:nocc*2,nocc*2:,nocc*2:]
eris1.ooov = eri2[:nocc*2,:nocc*2,:nocc*2,nocc*2:]
eris1.fock = fock
eris1.mo_energy = fock.diagonal().real
t1 = gccsd.spatial2spin(t1, orbspin)
t2 = gccsd.spatial2spin(t2, orbspin)
gcc = gccsd.GCCSD(scf.GHF(gto.M()))
e1 = gccsd_t.kernel(gcc, eris1, t1, t2)
self.assertAlmostEqual(e0, e1.real, 9)
self.assertAlmostEqual(e1, -0.98756910139720788-0.0019567929592079489j, 9)
t2bb = .1 * numpy.random.random((noccb,noccb,nvirb,nvirb))
t2bb = t2bb - t2bb.transpose(0,1,3,2)
t2bb = t2bb - t2bb.transpose(1,0,2,3)
t2ab = .1 * numpy.random.random((nocca,noccb,nvira,nvirb))
t1 = t1a, t1b
t2 = t2aa, t2ab, t2bb
mcc = uccsd.UCCSD(scf.addons.convert_to_uhf(mf))
e3a = kernel(mcc, mcc.ao2mo(), [t1a,t1b], [t2aa, t2ab, t2bb])
print(e3a - 9877.2780859693339)
mycc = cc.GCCSD(scf.addons.convert_to_ghf(mf))
eris = mycc.ao2mo()
t1 = mycc.spatial2spin(t1, eris.orbspin)
t2 = mycc.spatial2spin(t2, eris.orbspin)
from pyscf.cc import gccsd_t
et = gccsd_t.kernel(mycc, eris, t1, t2)
print(et - 9877.2780859693339)
mol = gto.M()
numpy.random.seed(12)
nocca, noccb, nvira, nvirb = 3, 2, 4, 5
nmo = nocca + nvira
eris = cc.uccsd._ChemistsERIs()
eri1 = (numpy.random.random((3,nmo,nmo,nmo,nmo)) +
numpy.random.random((3,nmo,nmo,nmo,nmo)) * .8j - .5-.4j)
eri1 = eri1 + eri1.transpose(0,2,1,4,3).conj()
eri1[0] = eri1[0] + eri1[0].transpose(2,3,0,1)
eri1[2] = eri1[2] + eri1[2].transpose(2,3,0,1)
eri1 *= .1
eris.ovov = eri1[0,nocca:,:nocca,nocca:,:nocca].transpose(1,0,3,2).conj()
def test_uccsd_t_complex(self):
mol = gto.M()
numpy.random.seed(12)
nocca, noccb, nvira, nvirb = 3, 2, 4, 5
nmo = nocca + nvira
eris = cc.uccsd._ChemistsERIs()
eris.nocca = nocca
eris.noccb = noccb
eris.nocc = (nocca, noccb)
eri1 = (numpy.random.random((3,nmo,nmo,nmo,nmo)) +
numpy.random.random((3,nmo,nmo,nmo,nmo)) * .8j - .5-.4j)
eri1 = eri1 + eri1.transpose(0,2,1,4,3).conj()
eri1[0] = eri1[0] + eri1[0].transpose(2,3,0,1)
eri1[2] = eri1[2] + eri1[2].transpose(2,3,0,1)
eri1 *= .1
eris.ovvv = eri1[0,:nocca,nocca:,nocca:,nocca:]
eris.ovov = eri1[0,:nocca,nocca:,:nocca,nocca:]
eris.ovoo = eri1[0,:nocca,nocca:,:nocca,:nocca]
eris.OVVV = eri1[2,:noccb,noccb:,noccb:,noccb:]
eris.OVOV = eri1[2,:noccb,noccb:,:noccb,noccb:]
eris.OVOO = eri1[2,:noccb,noccb:,:noccb,:noccb]
eris.voVP = eri1[1,nocca:,:nocca,noccb:,: ]
eris.ovVV = eri1[1,:nocca,nocca:,noccb:,noccb:]
eris.ovOV = eri1[1,:nocca,nocca:,:noccb,noccb:]
eris.ovOO = eri1[1,:nocca,nocca:,:noccb,:noccb]
eris.OVvv = eri1[1,nocca:,nocca:,:noccb,noccb:].transpose(2,3,0,1)
eris.OVoo = eri1[1,:nocca,:nocca,:noccb,noccb:].transpose(2,3,0,1)
t1a = .1 * numpy.random.random((nocca,nvira)) + numpy.random.random((nocca,nvira))*.1j
t1b = .1 * numpy.random.random((noccb,nvirb)) + numpy.random.random((noccb,nvirb))*.1j
t2aa = .1 * numpy.random.random((nocca,nocca,nvira,nvira)) + numpy.random.random((nocca,nocca,nvira,nvira))*.1j
t2aa = t2aa - t2aa.transpose(0,1,3,2)
t2aa = t2aa - t2aa.transpose(1,0,2,3)
t2bb = .1 * numpy.random.random((noccb,noccb,nvirb,nvirb)) + numpy.random.random((noccb,noccb,nvirb,nvirb))*.1j
t2bb = t2bb - t2bb.transpose(0,1,3,2)
t2bb = t2bb - t2bb.transpose(1,0,2,3)
t2ab = .1 * numpy.random.random((nocca,noccb,nvira,nvirb)) + numpy.random.random((nocca,noccb,nvira,nvirb))*.1j
f = (numpy.random.random((2,nmo,nmo)) * .4 +
numpy.random.random((2,nmo,nmo)) * .4j)
eris.focka = f[0]+f[0].T.conj() + numpy.diag(numpy.arange(nmo))
eris.fockb = f[1]+f[1].T.conj() + numpy.diag(numpy.arange(nmo))
eris.mo_energy = (eris.focka.diagonal().real,
eris.fockb.diagonal().real)
t1 = t1a, t1b
t2 = t2aa, t2ab, t2bb
mcc = cc.UCCSD(scf.UHF(mol))
mcc.nocc = eris.nocc
e0 = uccsd_t.kernel(mcc, eris, t1, t2)
eri2 = numpy.zeros((nmo*2,nmo*2,nmo*2,nmo*2), dtype=eri1.dtype)
orbspin = numpy.zeros(nmo*2,dtype=int)
orbspin[1::2] = 1
eri2[0::2,0::2,0::2,0::2] = eri1[0]
eri2[1::2,1::2,0::2,0::2] = eri1[1].transpose(2,3,0,1)
eri2[0::2,0::2,1::2,1::2] = eri1[1]
eri2[1::2,1::2,1::2,1::2] = eri1[2]
eri2 = eri2.transpose(0,2,1,3) - eri2.transpose(0,2,3,1)
fock = numpy.zeros((nmo*2,nmo*2), dtype=eris.focka.dtype)
fock[0::2,0::2] = eris.focka
fock[1::2,1::2] = eris.fockb
eris1 = gccsd._PhysicistsERIs()
nocc = nocca + noccb
eris1.ovvv = eri2[:nocc,nocc:,nocc:,nocc:]
eris1.oovv = eri2[:nocc,:nocc,nocc:,nocc:]
eris1.ooov = eri2[:nocc,:nocc,:nocc,nocc:]
eris1.fock = fock
eris1.mo_energy = fock.diagonal().real
t1 = gccsd.spatial2spin(t1, orbspin)
t2 = gccsd.spatial2spin(t2, orbspin)
gcc = gccsd.GCCSD(scf.GHF(gto.M()))
e1 = gccsd_t.kernel(gcc, eris1, t1, t2)
self.assertAlmostEqual(e0, e1.real, 9)
self.assertAlmostEqual(e1, -0.056092415718338388-0.011390417704868244j, 9)
def ccsd_t(self, t1=None, t2=None, eris=None):
from pyscf.cc import gccsd_t
if t1 is None: t1 = self.t1
if t2 is None: t2 = self.t2
if eris is None: eris = self.ao2mo(self.mo_coeff)
return gccsd_t.kernel(self, eris, t1, t2, self.verbose)
def ccsd_t(self, t1=None, t2=None, eris=None):
from pyscf.cc import gccsd_t
if t1 is None: t1 = self.t1
if t2 is None: t2 = self.t2
if eris is None: eris = self.ao2mo(self.mo_coeff)
return gccsd_t.kernel(self, eris, t1, t2, self.verbose)
t2bb = .1 * numpy.random.random((noccb,noccb,nvirb,nvirb))
t2bb = t2bb - t2bb.transpose(0,1,3,2)
t2bb = t2bb - t2bb.transpose(1,0,2,3)
t2ab = .1 * numpy.random.random((nocca,noccb,nvira,nvirb))
t1 = t1a, t1b
t2 = t2aa, t2ab, t2bb
mcc = uccsd.UCCSD(scf.addons.convert_to_uhf(mf))
e3a = kernel(mcc, mcc.ao2mo(), [t1a,t1b], [t2aa, t2ab, t2bb])
print(e3a - 9877.2780859693339)
mycc = cc.GCCSD(scf.addons.convert_to_ghf(mf))
eris = mycc.ao2mo()
t1 = mycc.spatial2spin(t1, eris.orbspin)
t2 = mycc.spatial2spin(t2, eris.orbspin)
from pyscf.cc import gccsd_t
et = gccsd_t.kernel(mycc, eris, t1, t2)
print(et - 9877.2780859693339)
mol = gto.M()
numpy.random.seed(12)
nocca, noccb, nvira, nvirb = 3, 2, 4, 5
nmo = nocca + nvira
eris = cc.uccsd._ChemistsERIs()
eri1 = (numpy.random.random((3,nmo,nmo,nmo,nmo)) +
numpy.random.random((3,nmo,nmo,nmo,nmo)) * .8j - .5-.4j)
eri1 = eri1 + eri1.transpose(0,2,1,4,3).conj()
eri1[0] = eri1[0] + eri1[0].transpose(2,3,0,1)
eri1[2] = eri1[2] + eri1[2].transpose(2,3,0,1)
eri1 *= .1
eris.ovov = eri1[0,nocca:,:nocca,nocca:,:nocca].transpose(1,0,3,2).conj()
def test_uccsd_t_complex(self):
mol = gto.M()
numpy.random.seed(12)
nocca, noccb, nvira, nvirb = 3, 2, 4, 5
nmo = nocca + nvira
eris = cc.uccsd._ChemistsERIs()
eris.nocca = nocca
eris.noccb = noccb
eris.nocc = (nocca, noccb)
eri1 = (numpy.random.random((3,nmo,nmo,nmo,nmo)) +
numpy.random.random((3,nmo,nmo,nmo,nmo)) * .8j - .5-.4j)
eri1 = eri1 + eri1.transpose(0,2,1,4,3).conj()
eri1[0] = eri1[0] + eri1[0].transpose(2,3,0,1)
eri1[2] = eri1[2] + eri1[2].transpose(2,3,0,1)
eri1 *= .1
eris.ovvv = eri1[0,:nocca,nocca:,nocca:,nocca:]
eris.ovov = eri1[0,:nocca,nocca:,:nocca,nocca:]
eris.ovoo = eri1[0,:nocca,nocca:,:nocca,:nocca]
eris.OVVV = eri1[2,:noccb,noccb:,noccb:,noccb:]
eris.OVOV = eri1[2,:noccb,noccb:,:noccb,noccb:]
eris.OVOO = eri1[2,:noccb,noccb:,:noccb,:noccb]
eris.voVP = eri1[1,nocca:,:nocca,noccb:,: ]
eris.ovVV = eri1[1,:nocca,nocca:,noccb:,noccb:]
eris.ovOV = eri1[1,:nocca,nocca:,:noccb,noccb:]
eris.ovOO = eri1[1,:nocca,nocca:,:noccb,:noccb]
eris.OVvv = eri1[1,nocca:,nocca:,:noccb,noccb:].transpose(2,3,0,1)
eris.OVoo = eri1[1,:nocca,:nocca,:noccb,noccb:].transpose(2,3,0,1)
t1a = .1 * numpy.random.random((nocca,nvira)) + numpy.random.random((nocca,nvira))*.1j
t1b = .1 * numpy.random.random((noccb,nvirb)) + numpy.random.random((noccb,nvirb))*.1j
t2aa = .1 * numpy.random.random((nocca,nocca,nvira,nvira)) + numpy.random.random((nocca,nocca,nvira,nvira))*.1j
t2aa = t2aa - t2aa.transpose(0,1,3,2)
t2aa = t2aa - t2aa.transpose(1,0,2,3)
t2bb = .1 * numpy.random.random((noccb,noccb,nvirb,nvirb)) + numpy.random.random((noccb,noccb,nvirb,nvirb))*.1j
t2bb = t2bb - t2bb.transpose(0,1,3,2)
t2bb = t2bb - t2bb.transpose(1,0,2,3)
t2ab = .1 * numpy.random.random((nocca,noccb,nvira,nvirb)) + numpy.random.random((nocca,noccb,nvira,nvirb))*.1j
f = (numpy.random.random((2,nmo,nmo)) * .4 +
numpy.random.random((2,nmo,nmo)) * .4j)
eris.focka = f[0]+f[0].T.conj() + numpy.diag(numpy.arange(nmo))
eris.fockb = f[1]+f[1].T.conj() + numpy.diag(numpy.arange(nmo))
eris.mo_energy = (eris.focka.diagonal().real,
eris.fockb.diagonal().real)
t1 = t1a, t1b
t2 = t2aa, t2ab, t2bb
mcc = cc.UCCSD(scf.UHF(mol))
mcc.nocc = eris.nocc
e0 = uccsd_t.kernel(mcc, eris, t1, t2)
eri2 = numpy.zeros((nmo*2,nmo*2,nmo*2,nmo*2), dtype=eri1.dtype)
orbspin = numpy.zeros(nmo*2,dtype=int)
orbspin[1::2] = 1
eri2[0::2,0::2,0::2,0::2] = eri1[0]
eri2[1::2,1::2,0::2,0::2] = eri1[1].transpose(2,3,0,1)
eri2[0::2,0::2,1::2,1::2] = eri1[1]
eri2[1::2,1::2,1::2,1::2] = eri1[2]
eri2 = eri2.transpose(0,2,1,3) - eri2.transpose(0,2,3,1)
fock = numpy.zeros((nmo*2,nmo*2), dtype=eris.focka.dtype)
fock[0::2,0::2] = eris.focka
fock[1::2,1::2] = eris.fockb
eris1 = gccsd._PhysicistsERIs()
nocc = nocca + noccb
eris1.ovvv = eri2[:nocc,nocc:,nocc:,nocc:]
eris1.oovv = eri2[:nocc,:nocc,nocc:,nocc:]
eris1.ooov = eri2[:nocc,:nocc,:nocc,nocc:]
eris1.fock = fock
eris1.mo_energy = fock.diagonal().real
t1 = gccsd.spatial2spin(t1, orbspin)
t2 = gccsd.spatial2spin(t2, orbspin)
gcc = gccsd.GCCSD(scf.GHF(gto.M()))
e1 = gccsd_t.kernel(gcc, eris1, t1, t2)
self.assertAlmostEqual(e0, e1.real, 9)
self.assertAlmostEqual(e1, -0.056092415718338388-0.011390417704868244j, 9)
