def test_khf(self):
mf = scf.sfx2c1e(scf.KRHF(cell))
mf.with_df = df.PWDF(cell)
mf.kpts = cell.make_kpts([3,1,1])
dm = mf.get_init_guess()
h1 = mf.get_hcore()
self.assertAlmostEqual(numpy.einsum('ij,ji', dm[0], h1[0]),-0.547189217727+0j, 9)
self.assertAlmostEqual(numpy.einsum('ij,ji', dm[1], h1[1]),-0.167141476114+0j, 9)
self.assertAlmostEqual(numpy.einsum('ij,ji', dm[2], h1[2]),-0.167141476114+0j, 9)
def test_hf(self):
mf = scf.sfx2c1e(scf.RHF(cell))
mf.with_df = df.PWDF(cell)
dm = mf.get_init_guess()
h1 = mf.get_hcore()
self.assertAlmostEqual(numpy.einsum('ij,ji', dm, h1),
-0.547189217727 + 0j, 9)
kpts = cell.make_kpts([3, 1, 1])
h1 = mf.get_hcore(kpt=kpts[1])
self.assertAlmostEqual(numpy.einsum('ij,ji', dm, h1),
-0.167141476114 + 0j, 9)
def test_khf(self):
lib.param.LIGHT_SPEED, c = 2, lib.param.LIGHT_SPEED
mf = scf.sfx2c1e(scf.KRHF(cell))
mf.with_df = df.PWDF(cell)
mf.kpts = cell.make_kpts([3,1,1])
dm = mf.get_init_guess()
h1 = mf.get_hcore()
self.assertAlmostEqual(numpy.einsum('ij,ji', dm[0], h1[0]),-0.547189217727+0j, 9)
self.assertAlmostEqual(numpy.einsum('ij,ji', dm[1], h1[1]),-0.167141476114+0j, 9)
self.assertAlmostEqual(numpy.einsum('ij,ji', dm[2], h1[2]),-0.167141476114+0j, 9)
lib.param.LIGHT_SPEED = c