def test_vector_to_amplitudes_eomsf(self): eomsf = eom_uccsd.EOMEESpinFlip(ucc0) size = eomsf.vector_size() v = numpy.random.random(size) r1, r2 = eomsf.vector_to_amplitudes(v) v1 = eomsf.amplitudes_to_vector(r1, r2) self.assertAlmostEqual(abs(v-v1).max(), 0, 12)
def test_spatial2spin_eomsf(self): eomsf = eom_uccsd.EOMEESpinFlip(ucc0) size = eomsf.vector_size() v = numpy.random.random(size) r1, r2 = eomsf.vector_to_amplitudes(v) v1 = eom_uccsd.spin2spatial_eomsf(eom_uccsd.spatial2spin_eomsf(r1, orbspin), orbspin) v2 = eom_uccsd.spin2spatial_eomsf(eom_uccsd.spatial2spin_eomsf(r2, orbspin), orbspin) self.assertAlmostEqual(abs(r1[0]-v1[0]).max(), 0, 12) self.assertAlmostEqual(abs(r1[1]-v1[1]).max(), 0, 12) self.assertAlmostEqual(abs(r2[0]-v2[0]).max(), 0, 12) self.assertAlmostEqual(abs(r2[1]-v2[1]).max(), 0, 12) self.assertAlmostEqual(abs(r2[2]-v2[2]).max(), 0, 12) self.assertAlmostEqual(abs(r2[3]-v2[3]).max(), 0, 12)
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_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), -588.66159772500009, 8)
def eomsf_ccsd(self, nroots=1, koopmans=False, guess=None, eris=None): from pyscf.cc import eom_uccsd return eom_uccsd.EOMEESpinFlip(self).kernel(nroots, koopmans, guess, eris)