def test_tda_b88(self):
mf = dft.RKS(mol)
mf.xc = 'b88'
mf.grids.prune = False
mf.scf()
td = tddft.TDA(mf).run(nstates=3)
tdg = rks_grad.Gradients(td)
g1 = tdg.kernel(state=2)
self.assertAlmostEqual(g1[0,2], -9.32506535e-02, 8)
def test_tddft_b3lyp(self):
mf = dft.RKS(mol)
mf.xc = 'b3lyp'
mf.grids.prune = False
mf.scf()
td = tddft.TDDFT(mf).run(nstates=3)
tdg = rks_grad.Gradients(td)
g1 = tdg.kernel(state=2)
self.assertAlmostEqual(g1[0,2], -1.55778110e-01, 8)
def test_tddft_lda(self):
mf = dft.RKS(mol)
mf.xc = 'LDA'
mf.grids.prune = False
mf.scf()
td = tddft.TDDFT(mf).run(nstates=3)
tdg = rks_grad.Gradients(td)
g1 = tdg.kernel(state=2)
self.assertAlmostEqual(g1[0,2], -1.31315477e-01, 9)
