def test_ab_b3lyp(self):
mf = mf_b3lyp
a, b = rks.TDDFT(mf).get_ab()
ftda = rhf.gen_tda_operation(mf, singlet=None)[0]
ftdhf = rhf.gen_tdhf_operation(mf, singlet=True)[0]
nocc = numpy.count_nonzero(mf.mo_occ == 2)
nvir = numpy.count_nonzero(mf.mo_occ == 0)
numpy.random.seed(2)
x, y = xy = numpy.random.random((2,nocc,nvir))
ax = numpy.einsum('iajb,jb->ia', a, x)
self.assertAlmostEqual(abs(ax - ftda([x]).reshape(nocc,nvir)).max(), 0, 9)
ab1 = ax + numpy.einsum('iajb,jb->ia', b, y)
ab2 =-numpy.einsum('iajb,jb->ia', b, x)
ab2-= numpy.einsum('iajb,jb->ia', a, y)
abxy_ref = ftdhf([xy]).reshape(2,nocc,nvir)
self.assertAlmostEqual(abs(ab1 - abxy_ref[0]).max(), 0, 9)
self.assertAlmostEqual(abs(ab2 - abxy_ref[1]).max(), 0, 9)
def test_ab_hf(self):
mf = scf.RHF(mol).run()
a, b = rhf.get_ab(mf)
fock = mf.get_hcore() + mf.get_veff()
ftda = rhf.gen_tda_operation(mf, fock, singlet=True)[0]
ftdhf = rhf.gen_tdhf_operation(mf, singlet=True)[0]
nocc = numpy.count_nonzero(mf.mo_occ == 2)
nvir = numpy.count_nonzero(mf.mo_occ == 0)
numpy.random.seed(2)
x, y = xy = numpy.random.random((2,nocc,nvir))
ax = numpy.einsum('iajb,jb->ia', a, x)
self.assertAlmostEqual(abs(ax - ftda([x]).reshape(nocc,nvir)).max(), 0, 6)
ab1 = ax + numpy.einsum('iajb,jb->ia', b, y)
ab2 =-numpy.einsum('iajb,jb->ia', b, x)
ab2-= numpy.einsum('iajb,jb->ia', a, y)
abxy_ref = ftdhf([xy]).reshape(2,nocc,nvir)
self.assertAlmostEqual(abs(ab1 - abxy_ref[0]).max(), 0, 9)
self.assertAlmostEqual(abs(ab2 - abxy_ref[1]).max(), 0, 9)
def test_ab_hf(self):
mf = scf.RHF(mol).run()
a, b = rhf.get_ab(mf)
fock = mf.get_hcore() + mf.get_veff()
ftda = rhf.gen_tda_operation(mf, fock, singlet=True)[0]
ftdhf = rhf.gen_tdhf_operation(mf, singlet=True)[0]
nocc = numpy.count_nonzero(mf.mo_occ == 2)
nvir = numpy.count_nonzero(mf.mo_occ == 0)
numpy.random.seed(2)
x, y = xy = numpy.random.random((2, nocc, nvir))
ax = numpy.einsum('iajb,jb->ia', a, x)
self.assertAlmostEqual(
abs(ax - ftda([x]).reshape(nocc, nvir)).max(), 0, 6)
ab1 = ax + numpy.einsum('iajb,jb->ia', b, y)
ab2 = -numpy.einsum('iajb,jb->ia', b, x)
ab2 -= numpy.einsum('iajb,jb->ia', a, y)
abxy_ref = ftdhf([xy]).reshape(2, nocc, nvir)
self.assertAlmostEqual(abs(ab1 - abxy_ref[0]).max(), 0, 9)
self.assertAlmostEqual(abs(ab2 - abxy_ref[1]).max(), 0, 9)