def test_init(self):
from pyscf.pbc import dft
cell_u = cell.copy()
cell_u.spin = 2
self.assertTrue(isinstance(pscf.RKS (cell ), dft.rks.RKS ))
self.assertTrue(isinstance(pscf.RKS (cell_u), dft.roks.ROKS ))
self.assertTrue(isinstance(pscf.UKS (cell ), dft.uks.UKS ))
self.assertTrue(isinstance(pscf.ROKS (cell ), dft.roks.ROKS ))
self.assertTrue(isinstance(pscf.KS (cell ), dft.rks.RKS ))
self.assertTrue(isinstance(pscf.KS (cell_u), dft.uks.UKS ))
self.assertTrue(isinstance(pscf.KRKS (cell ), dft.krks.KRKS ))
self.assertTrue(isinstance(pscf.KRKS (cell_u), dft.krks.KRKS ))
self.assertTrue(isinstance(pscf.KUKS (cell ), dft.kuks.KUKS ))
self.assertTrue(isinstance(pscf.KROKS(cell ), dft.kroks.KROKS))
self.assertTrue(isinstance(pscf.KKS (cell ), dft.krks.KRKS ))
self.assertTrue(isinstance(pscf.KKS (cell_u), dft.kuks.KUKS ))
self.assertTrue(isinstance(pscf.RHF (cell ), pscf.hf.RHF ))
self.assertTrue(isinstance(pscf.RHF (cell_u), pscf.rohf.ROHF ))
self.assertTrue(isinstance(pscf.KRHF (cell ), pscf.khf.KRHF ))
self.assertTrue(isinstance(pscf.KRHF (cell_u), pscf.khf.KRHF ))
self.assertTrue(isinstance(pscf.UHF (cell ), pscf.uhf.UHF ))
self.assertTrue(isinstance(pscf.KUHF (cell_u), pscf.kuhf.KUHF ))
self.assertTrue(isinstance(pscf.GHF (cell ), pscf.ghf.GHF ))
self.assertTrue(isinstance(pscf.KGHF (cell_u), pscf.kghf.KGHF ))
self.assertTrue(isinstance(pscf.ROHF (cell ), pscf.rohf.ROHF ))
self.assertTrue(isinstance(pscf.ROHF (cell_u), pscf.rohf.ROHF ))
self.assertTrue(isinstance(pscf.KROHF(cell ), pscf.krohf.KROHF))
self.assertTrue(isinstance(pscf.KROHF(cell_u), pscf.krohf.KROHF))
self.assertTrue(isinstance(pscf.HF (cell ), pscf.hf.RHF ))
self.assertTrue(isinstance(pscf.HF (cell_u), pscf.uhf.UHF ))
self.assertTrue(isinstance(pscf.KHF (cell ), pscf.khf.KRHF ))
self.assertTrue(isinstance(pscf.KHF (cell_u), pscf.kuhf.KUHF ))
def test_convert_to_khf(self):
mf1 = pscf.GHF(cell)
self.assertTrue(isinstance(pscf.addons.convert_to_khf(mf1), pscf.kghf.KGHF))
mf1 = pscf.RHF(cell)
self.assertTrue(isinstance(pscf.addons.convert_to_khf(mf1), pscf.krhf.KRHF))
mf1 = pscf.UHF(cell)
self.assertTrue(isinstance(pscf.addons.convert_to_khf(mf1), pscf.kuhf.KUHF))
mf1 = pscf.ROHF(cell)
self.assertTrue(isinstance(pscf.addons.convert_to_khf(mf1), pscf.krohf.KROHF))
def test_get_init_guess(self):
cell1 = cell.copy()
cell1.dimension = 1
cell1.build(0, 0)
mf = pscf.ROHF(cell1)
dm = mf.get_init_guess(key='minao')
self.assertAlmostEqual(lib.finger(dm), -0.06586028869608128, 8)
mf = pscf.KROHF(cell1)
dm = mf.get_init_guess(key='minao')
self.assertAlmostEqual(lib.finger(dm), -0.06586028869608128, 8)
def test_krhf_vs_rhf(self):
np.random.seed(1)
k = np.random.random(3)
mf = pscf.ROHF(cell, k, exxdiv='vcut_sph')
mf.max_cycle = 1
mf.diis = None
e1 = mf.kernel()
kmf = pscf.KROHF(cell, [k], exxdiv='vcut_sph')
kmf.max_cycle = 1
kmf.diis = None
e2 = kmf.kernel()
self.assertAlmostEqual(e1, e2, 9)
self.assertAlmostEqual(e1, -3.3046228601655607, 9)
def test_init_guess_by_chkfile(self):
np.random.seed(1)
k = np.random.random(3)
mf = pscf.KROHF(cell, [k], exxdiv='vcut_sph')
mf.init_guess = 'hcore'
mf.max_cycle = 1
mf.diis = None
e1 = mf.kernel()
self.assertAlmostEqual(e1, -3.4376090968645068, 9)
mf1 = pscf.ROHF(cell, exxdiv='vcut_sph')
mf1.chkfile = mf.chkfile
mf1.init_guess = 'chkfile'
mf1.diis = None
mf1.max_cycle = 1
e1 = mf1.kernel()
self.assertAlmostEqual(e1, -3.4190632006601662, 9)
self.assertTrue(mf1.mo_coeff[0].dtype == np.double)
def setUpModule():
global cell, mf, kmf, kpts
cell = pgto.Cell()
cell.atom = '''
He 0 0 1
He 1 0 1
'''
cell.basis = '321g'
cell.a = np.eye(3) * 3
cell.mesh = [8] * 3
cell.verbose = 7
cell.output = '/dev/null'
cell.spin = 2
cell.build()
nk = [2, 2, 1]
kpts = cell.make_kpts(nk, wrap_around=True)
kmf = pscf.KROHF(cell, kpts).run()
mf = pscf.ROHF(cell).run()
cell.atom = '''
He 0 0 1
He 1 0 1
'''
cell.basis = '321g'
cell.a = np.eye(3) * 3
cell.mesh = [8] * 3
cell.verbose = 7
cell.output = '/dev/null'
cell.spin = 2
cell.build()
nk = [2, 2, 1]
kpts = cell.make_kpts(nk, wrap_around=True)
kmf = pscf.KROHF(cell, kpts).run()
mf = pscf.ROHF(cell).run()
def tearDownModule():
global cell, kmf, mf
cell.stdout.close()
del cell, kmf, mf
class KnownValues(unittest.TestCase):
def test_krohf_kernel(self):
self.assertAlmostEqual(kmf.e_tot, -4.569633030494753, 8)
def test_rohf_kernel(self):
self.assertAlmostEqual(mf.e_tot, -3.3633746534777718, 8)
def test_krhf_vs_rhf(self):
np.random.seed(1)
def test_convert_to_scf(self):
from pyscf.pbc import dft
from pyscf.pbc import df
from pyscf.soscf import newton_ah
cell1 = cell.copy()
cell1.verbose = 0
pscf.addons.convert_to_rhf(dft.RKS(cell1))
pscf.addons.convert_to_uhf(dft.RKS(cell1))
#pscf.addons.convert_to_ghf(dft.RKS(cell1))
pscf.addons.convert_to_rhf(dft.UKS(cell1))
pscf.addons.convert_to_uhf(dft.UKS(cell1))
#pscf.addons.convert_to_ghf(dft.UKS(cell1))
#pscf.addons.convert_to_rhf(dft.GKS(cell1))
#pscf.addons.convert_to_uhf(dft.GKS(cell1))
#pscf.addons.convert_to_ghf(dft.GKS(cell1))
pscf.addons.convert_to_rhf(pscf.RHF(cell1).density_fit())
pscf.addons.convert_to_uhf(pscf.RHF(cell1).density_fit())
pscf.addons.convert_to_ghf(pscf.RHF(cell1).density_fit())
pscf.addons.convert_to_rhf(pscf.ROHF(cell1).density_fit())
pscf.addons.convert_to_uhf(pscf.ROHF(cell1).density_fit())
pscf.addons.convert_to_ghf(pscf.ROHF(cell1).density_fit())
pscf.addons.convert_to_rhf(pscf.UHF(cell1).density_fit())
pscf.addons.convert_to_uhf(pscf.UHF(cell1).density_fit())
pscf.addons.convert_to_ghf(pscf.UHF(cell1).density_fit())
#pscf.addons.convert_to_rhf(pscf.GHF(cell1).density_fit())
#pscf.addons.convert_to_uhf(pscf.GHF(cell1).density_fit())
pscf.addons.convert_to_ghf(pscf.GHF(cell1).density_fit())
pscf.addons.convert_to_rhf(pscf.RHF(cell1).x2c().density_fit())
pscf.addons.convert_to_uhf(pscf.RHF(cell1).x2c().density_fit())
pscf.addons.convert_to_ghf(pscf.RHF(cell1).x2c().density_fit())
pscf.addons.convert_to_rhf(pscf.ROHF(cell1).x2c().density_fit())
pscf.addons.convert_to_uhf(pscf.ROHF(cell1).x2c().density_fit())
pscf.addons.convert_to_ghf(pscf.ROHF(cell1).x2c().density_fit())
pscf.addons.convert_to_rhf(pscf.UHF(cell1).x2c().density_fit())
pscf.addons.convert_to_uhf(pscf.UHF(cell1).x2c().density_fit())
pscf.addons.convert_to_ghf(pscf.UHF(cell1).x2c().density_fit())
#pscf.addons.convert_to_rhf(pscf.GHF(cell1).x2c().density_fit())
#pscf.addons.convert_to_uhf(pscf.GHF(cell1).x2c().density_fit())
pscf.addons.convert_to_ghf(pscf.GHF(cell1).x2c().density_fit())
self.assertTrue(
isinstance(
pscf.addons.convert_to_rhf(
pscf.RHF(cell1).newton().density_fit().x2c()),
newton_ah._CIAH_SOSCF))
self.assertFalse(
isinstance(
pscf.addons.convert_to_uhf(
pscf.RHF(cell1).newton().density_fit().x2c()),
newton_ah._CIAH_SOSCF))
self.assertFalse(
isinstance(
pscf.addons.convert_to_ghf(
pscf.RHF(cell1).newton().density_fit().x2c()),
newton_ah._CIAH_SOSCF))
self.assertFalse(
isinstance(
pscf.addons.convert_to_rhf(
pscf.UHF(cell1).newton().density_fit().x2c()),
newton_ah._CIAH_SOSCF))
self.assertTrue(
isinstance(
pscf.addons.convert_to_uhf(
pscf.UHF(cell1).newton().density_fit().x2c()),
newton_ah._CIAH_SOSCF))
self.assertFalse(
isinstance(
pscf.addons.convert_to_ghf(
pscf.UHF(cell1).newton().density_fit().x2c()),
newton_ah._CIAH_SOSCF))
#self.assertFalse(isinstance(pscf.addons.convert_to_rhf(pscf.GHF(cell1).newton().density_fit().x2c()), newton_ah._CIAH_SOSCF))
#self.assertFalse(isinstance(pscf.addons.convert_to_uhf(pscf.GHF(cell1).newton().density_fit().x2c()), newton_ah._CIAH_SOSCF))
self.assertTrue(
isinstance(
pscf.addons.convert_to_ghf(
pscf.GHF(cell1).newton().density_fit().x2c()),
newton_ah._CIAH_SOSCF))
mf1 = pscf.rhf.RHF(cell1)
cell2 = cell1.copy()
cell2.spin = 2
self.assertTrue(
isinstance(mf1.convert_from_(pscf.UHF(cell1)), pscf.hf.RHF))
self.assertTrue(
isinstance(mf1.convert_from_(pscf.UHF(cell2)), pscf.hf.RHF))
self.assertFalse(
isinstance(mf1.convert_from_(pscf.UHF(cell2)), pscf.rohf.ROHF))
self.assertFalse(
isinstance(mf1.convert_from_(pscf.UHF(cell1).newton()),
newton_ah._CIAH_SOSCF))
self.assertTrue(
isinstance(
mf1.convert_from_(pscf.UHF(cell2).density_fit()).with_df,
df.df.GDF))
self.assertTrue(
isinstance(
mf1.convert_from_(pscf.UHF(cell2).mix_density_fit()).with_df,
df.mdf.MDF))
self.assertFalse(
isinstance(mf1.convert_from_(pscf.ROHF(cell2)), pscf.rohf.ROHF))
self.assertRaises(AssertionError, mf1.convert_from_, kmf_u)
mf1 = pscf.rohf.ROHF(cell1)
self.assertTrue(
isinstance(mf1.convert_from_(pscf.UHF(cell1)), pscf.rohf.ROHF))
self.assertTrue(
isinstance(mf1.convert_from_(pscf.UHF(cell2)), pscf.rohf.ROHF))
self.assertFalse(
isinstance(mf1.convert_from_(pscf.UHF(cell1).newton()),
newton_ah._CIAH_SOSCF))
self.assertTrue(
isinstance(
mf1.convert_from_(pscf.UHF(cell2).density_fit()).with_df,
df.df.GDF))
self.assertTrue(
isinstance(
mf1.convert_from_(pscf.UHF(cell2).mix_density_fit()).with_df,
df.mdf.MDF))
self.assertTrue(
isinstance(mf1.convert_from_(pscf.RHF(cell1)), pscf.rohf.ROHF))
self.assertRaises(AssertionError, mf1.convert_from_, kmf_u)
mf1 = pscf.uhf.UHF(cell1)
self.assertTrue(
isinstance(mf1.convert_from_(pscf.RHF(cell1)), pscf.uhf.UHF))
self.assertFalse(
isinstance(mf1.convert_from_(pscf.RHF(cell1).newton()),
newton_ah._CIAH_SOSCF))
self.assertTrue(
isinstance(
mf1.convert_from_(pscf.RHF(cell1).density_fit()).with_df,
df.df.GDF))
self.assertTrue(
isinstance(
mf1.convert_from_(pscf.RHF(cell1).mix_density_fit()).with_df,
df.mdf.MDF))
self.assertRaises(AssertionError, mf1.convert_from_, kmf_u)
mf1 = pscf.ghf.GHF(cell1)
self.assertTrue(
isinstance(mf1.convert_from_(pscf.RHF(cell1)), pscf.ghf.GHF))
self.assertTrue(
isinstance(mf1.convert_from_(pscf.UHF(cell1)), pscf.ghf.GHF))
self.assertTrue(
isinstance(mf1.convert_from_(pscf.ROHF(cell1)), pscf.ghf.GHF))
self.assertRaises(AssertionError, mf1.convert_from_, kmf_u)
def test_nr_rohf(self):
mf = scf.ROHF(cell).newton()
mf.conv_tol_grad = 1e-4
mf.kernel()
self.assertAlmostEqual(mf.e_tot, -10.137043711032916, 8)
def test_rohf_kernel(self):
mf = pscf.ROHF(cell).run()
self.assertAlmostEqual(mf.e_tot, -3.3633746534777718, 8)
