def test_kuhf_1d(self):
L = 4
cell = pbcgto.Cell()
cell.build(
unit='B',
a=np.eye(3) * 4,
mesh=[8, 20, 20],
atom='''He 2 0 0; He 3 0 0''',
dimension=1,
low_dim_ft_type='inf_vacuum',
verbose=0,
rcut=7.427535697575829,
basis={
'He': [
[0, (0.8, 1.0)],
#[0, (1.0, 1.0)],
[0, (1.2, 1.0)]
]
})
mf = kuhf.KUHF(cell)
mf.with_df = df.AFTDF(cell)
mf.with_df.eta = 0.2
mf.init_guess = 'hcore'
mf.kpts = cell.make_kpts([2, 1, 1])
e1 = mf.kernel()
self.assertAlmostEqual(e1, -3.5112358424228809, 5)
def test_kuhf(self):
ngs = 4
cell = make_primitive_cell(ngs)
nk = (3, 1, 1)
kpts = cell.make_kpts(nk)
kmf1 = kuhf.KUHF(cell, kpts, exxdiv='vcut_sph')
ekpt = kmf1.scf()
self.assertAlmostEqual(ekpt, -11.221426555985234, 8)
def test_kuhf(self):
ngs = 4
cell = make_primitive_cell(ngs)
nk = (3, 1, 1)
kpts = cell.make_kpts(nk)
kmf1 = kuhf.KUHF(cell, kpts, exxdiv='vcut_sph')
ekpt = kmf1.scf()
self.assertAlmostEqual(ekpt, -11.218735269838586, 8)
np.random.seed(1)
kpts_bands = np.random.random((2, 3))
e = kmf1.get_bands(kpts_bands)[0]
self.assertAlmostEqual(finger(e), -0.045541292730566063, 8)
def test_kuhf_high_cost(self):
n = 9
cell = make_primitive_cell([n]*3)
nk = (3, 1, 1)
kpts = cell.make_kpts(nk)
kmf1 = kuhf.KUHF(cell, kpts, exxdiv='vcut_sph')
kmf1.conv_tol = 1e-9
ekpt = kmf1.scf()
self.assertAlmostEqual(ekpt, -11.218735269838586, 8)
np.random.seed(1)
kpts_bands = np.random.random((2,3))
e = kmf1.get_bands(kpts_bands)[0]
self.assertAlmostEqual(finger(np.array(e)), -0.045547555445877741, 6)
def KHF(cell, *args, **kwargs):
if cell.spin == 0:
return krhf.KRHF(cell, *args, **kwargs)
else:
return kuhf.KUHF(cell, *args, **kwargs)
def setUpModule():
global cell, kmf, kumf, kpts
cell = make_primitive_cell([9] * 3)
kpts = cell.make_kpts([3, 1, 1])
kmf = khf.KRHF(cell, kpts, exxdiv='vcut_sph').run(conv_tol=1e-9)
kumf = kuhf.KUHF(cell, kpts, exxdiv='vcut_sph').run(conv_tol=1e-9)
1.7834 1.7834 0. '''
cell.basis = 'gth-szv'
cell.pseudo = 'gth-pade'
cell.mesh = mesh
cell.verbose = 7
cell.output = '/dev/null'
cell.build()
return cell
cell = make_primitive_cell([9] * 3)
kpts = cell.make_kpts([3, 1, 1])
kmf = khf.KRHF(cell, kpts, exxdiv='vcut_sph').run(conv_tol=1e-9)
kumf = kuhf.KUHF(cell, kpts, exxdiv='vcut_sph').run(conv_tol=1e-9)
def tearDownModule():
global cell, kmf, kumf
cell.stdout.close()
del cell, kmf, kumf
class KnownValues(unittest.TestCase):
def test_analyze(self):
rpop, rchg = kmf.analyze() # pop at gamma point
upop, uchg = kumf.analyze()
self.assertTrue(isinstance(rpop, np.ndarray) and rpop.ndim == 1)
self.assertAlmostEqual(abs(upop[0] + upop[1] - rpop).max(), 0, 7)
self.assertAlmostEqual(lib.fp(rpop), 1.697446, 5)
