def test_ucc_eomee_ccsd_matvec(self): numpy.random.seed(10) r1 = [numpy.random.random((nocca,nvira))-.9, numpy.random.random((noccb,nvirb))-.9] r2 = [numpy.random.random((nocca,nocca,nvira,nvira))-.9, numpy.random.random((nocca,noccb,nvira,nvirb))-.9, numpy.random.random((noccb,noccb,nvirb,nvirb))-.9] r2[0] = r2[0] - r2[0].transpose(1,0,2,3) r2[0] = r2[0] - r2[0].transpose(0,1,3,2) r2[2] = r2[2] - r2[2].transpose(1,0,2,3) r2[2] = r2[2] - r2[2].transpose(0,1,3,2) gcc1 = cc.addons.convert_to_gccsd(ucc1) gr1 = gcc1.spatial2spin(r1) gr2 = gcc1.spatial2spin(r2) gee1 = eom_gccsd.EOMEE(gcc1) gvec = eom_gccsd.amplitudes_to_vector_ee(gr1, gr2) vecref = eom_gccsd.eeccsd_matvec(gee1, gvec) vec = eom_uccsd.amplitudes_to_vector_ee(r1,r2) uee1 = eom_uccsd.EOMEESpinKeep(ucc1) vec1 = eom_uccsd.eomee_ccsd_matvec(uee1, vec) uv = eom_uccsd.amplitudes_to_vector_ee(r1, r2) gv = eom_gccsd.amplitudes_to_vector_ee(gr1, gr2) r1, r2 = uee1.vector_to_amplitudes(uee1.matvec(uv)) gr1, gr2 = gee1.vector_to_amplitudes(gee1.matvec(gv)) r1, r2 = uee1.vector_to_amplitudes(vec1) gr1, gr2 = gee1.vector_to_amplitudes(vecref) self.assertAlmostEqual(float(abs(gr1-gcc1.spatial2spin(r1)).max()), 0, 9) self.assertAlmostEqual(float(abs(gr2-gcc1.spatial2spin(r2)).max()), 0, 9) self.assertAlmostEqual(lib.finger(vec1), 49.499911123484523, 9)
def test_eeccsd_high_cost(self): e, v = mycc.eeccsd(nroots=2) self.assertAlmostEqual(e[0], 0.28114507364237717, 6) self.assertAlmostEqual(e[1], 0.28114507364237717, 6) myeom = eom_gccsd.EOMEE(mycc) e, v = myeom.eeccsd(nroots=4) self.assertAlmostEqual(e[0], 0.28114507364237717, 6) self.assertAlmostEqual(e[1], 0.28114507364237717, 6) self.assertAlmostEqual(e[2], 0.28114507364237717, 6) self.assertAlmostEqual(e[3], 0.30819729785603989, 6)
def test_eomee_matvec(self): numpy.random.seed(10) r1 = numpy.random.random((nocc, nvir)) - .9 r2 = numpy.random.random((nocc, nocc, nvir, nvir)) - .9 r2 = r2 + r2.transpose(1, 0, 3, 2) myeom = eom_gccsd.EOMEE(mycc1) vec = myeom.amplitudes_to_vector(r1, r2) imds = myeom.make_imds(eris1) vec1 = myeom.matvec(vec, imds) r1, r2 = myeom.vector_to_amplitudes(vec1) self.assertAlmostEqual(lib.finger(r1), -6433.8165603568596 - 630.53684527676432j, 9) self.assertAlmostEqual(lib.finger(r2), 58591.683282553095 + 31543.960209750952j, 8)
def test_ucc_eomsf_ccsd_matvec(self): numpy.random.seed(10) myeom = eom_uccsd.EOMEESpinFlip(ucc1) vec = numpy.random.random(myeom.vector_size()) - .9 vec1 = eom_uccsd.eomsf_ccsd_matvec(myeom, vec) self.assertAlmostEqual(lib.finger(vec1), -1655.5564756993756, 8) r1, r2 = myeom.vector_to_amplitudes(vec) gr1 = eom_uccsd.spatial2spin_eomsf(r1, orbspin) gr2 = eom_uccsd.spatial2spin_eomsf(r2, orbspin) gvec = eom_gccsd.amplitudes_to_vector_ee(gr1, gr2) gcc1 = cc.addons.convert_to_gccsd(ucc1) gee1 = eom_gccsd.EOMEE(gcc1) vecref = eom_gccsd.eeccsd_matvec(gee1, gvec) gr1, gr2 = gee1.vector_to_amplitudes(vecref) v1, v2 = myeom.vector_to_amplitudes(vec1) self.assertAlmostEqual(float(abs(gr1-eom_uccsd.spatial2spin_eomsf(v1, orbspin)).max()), 0, 9) self.assertAlmostEqual(float(abs(gr2-eom_uccsd.spatial2spin_eomsf(v2, orbspin)).max()), 0, 9)
def test_eomee_diag(self): vec = eom_gccsd.EOMEE(mycc1).get_diag() self.assertAlmostEqual(lib.finger(vec), 1853.7201843910152 + 4488.8163311564713j, 9)
def eomee_method(self): from pyscf.cc import eom_gccsd return eom_gccsd.EOMEE(self)
def eeccsd(self, nroots=1, koopmans=False, guess=None, eris=None): from pyscf.cc import eom_gccsd return eom_gccsd.EOMEE(self).kernel(nroots, koopmans, guess, eris)
# KGCCSD mycc = cc.KGCCSD(kmf) ekgcc, t1, t2 = mycc.kernel() # EOM-EE-KGCCSD myeomee = eom_kgccsd.EOMEE(mycc) eee, vee = myeomee.kernel(nroots=nroots_test) # Supercell scell = super_cell(cell, nmp) # PBC Gamma-point RHF based on supercell mf = scf.RHF(scell, exxdiv=None).density_fit() erhf = mf.kernel() # Molecular GCCSD mf = scf.addons.convert_to_ghf(mf) mycc = GCCSD(mf) egcc, t1, t2 = mycc.kernel() # Molecular EOM-GCCSD myeomee = mol_eom_gccsd.EOMEE(mycc) eee_mol, vee_mol = myeomee.kernel(nroots=nroots_test*np.product(nmp)) print("PBC KRHF Energy:", ekrhf) print("PBC RHF Energy :", erhf) print("PBC KGCCSD Energy :", ekgcc) print("Mol GCCSD Energy per cell:", egcc / np.product(nmp)) print("PBC EOMEE roots:", eee) print("Mol EOMEE roots:", eee_mol)