def test_tdhf_gamma_point(self):
mf = RHF(cell).run()
td_model = tdscf.TDHF(mf)
td_model.kernel()
e1 = td_model.e
kmf = KRHF(cell, cell.make_kpts([1, 1, 1])).run()
td_model = tdscf.KTDHF(kmf)
td_model.kernel()
e2 = td_model.e
self.assertAlmostEqual(abs(e1-e2).max(), 0, 6)
self.assertAlmostEqual(abs(e1 - 1.0301736485136344).max(), 0, 6)
def test_tdhf_gamma_point(self):
mf = RHF(cell).run()
td_model = tdscf.TDHF(mf)
td_model.conv_tol = 1e-4
td_model.kernel()
e1 = td_model.e
kmf = KRHF(cell, cell.make_kpts([1, 1, 1])).run()
td_model = tdscf.KTDHF(kmf)
td_model.conv_tol = 1e-4
td_model.kernel()
e2 = td_model.e
self.assertAlmostEqual(abs(e1 - e2).max(), 0, 4)
self.assertAlmostEqual(lib.finger(e1), 1.1580752883710259, 5)
def test_tdhf_gamma_point(self):
mf = RHF(cell).run()
mf.exxdiv = None
td_model = tdscf.TDHF(mf)
td_model.conv_tol = 1e-4
td_model.kernel()
e1 = td_model.e
kmf = KRHF(cell, cell.make_kpts([1, 1, 1])).run()
kmf.exxdiv = None
td_model = tdscf.KTDHF(kmf)
td_model.conv_tol = 1e-4
td_model.kernel()
e2 = td_model.e
self.assertAlmostEqual(abs(e1 - e2).max(), 0, 4)