def test_ghf_exx_ewald(self):
mf = pscf.GHF(cell, exxdiv='ewald')
mf.init_guess = 'hcore'
e1 = mf.kernel()
self.assertAlmostEqual(e1, -4.3511582287379111, 8)
self.assertTrue(mf.mo_coeff.dtype == numpy.double)
kmf = pscf.KGHF(cell, [[0,0,0]], exxdiv='ewald')
kmf.init_guess = 'hcore'
e0 = kmf.kernel()
self.assertTrue(numpy.allclose(e0,e1))
# # test bands
# numpy.random.seed(1)
# kpts_band = numpy.random.random((2,3))
# e1, c1 = mf.get_bands(kpts_band)
# e0, c0 = kmf.get_bands(kpts_band)
# self.assertAlmostEqual(abs(e0[0]-e1[0]).max(), 0, 7)
# self.assertAlmostEqual(abs(e0[1]-e1[1]).max(), 0, 7)
# self.assertAlmostEqual(lib.finger(e1[0]), -6.2986775452228283, 7)
# self.assertAlmostEqual(lib.finger(e1[1]), -7.6616273746782362, 7)
numpy.random.seed(1)
k = numpy.random.random(3)
mf = pscf.GHF(cell, k, exxdiv='ewald')
e1 = mf.kernel()
self.assertAlmostEqual(e1, -4.2048655827967139, 8)
self.assertTrue(mf.mo_coeff.dtype == numpy.complex128)
kmf = pscf.KGHF(cell, k, exxdiv='ewald')
e0 = kmf.kernel()
self.assertTrue(numpy.allclose(e0,e1))
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_kghf_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 = pscf.KGHF(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, 4)
def test_convert_to_kscf(self):
from pyscf.pbc import df
from pyscf.soscf import newton_ah
cell1 = cell.copy()
cell1.verbose = 0
pscf.addons.convert_to_rhf(pscf.KRHF(cell1))
pscf.addons.convert_to_uhf(pscf.KRHF(cell1))
pscf.addons.convert_to_ghf(pscf.KRHF(cell1))
pscf.addons.convert_to_rhf(pscf.KROHF(cell1))
pscf.addons.convert_to_uhf(pscf.KROHF(cell1))
pscf.addons.convert_to_ghf(pscf.KROHF(cell1))
pscf.addons.convert_to_rhf(pscf.KUHF(cell1))
pscf.addons.convert_to_uhf(pscf.KUHF(cell1))
pscf.addons.convert_to_ghf(pscf.KUHF(cell1))
#pscf.addons.convert_to_rhf(pscf.KGHF(cell1))
#pscf.addons.convert_to_uhf(pscf.KGHF(cell1))
pscf.addons.convert_to_ghf(pscf.KGHF(cell1))
self.assertTrue (isinstance(pscf.addons.convert_to_rhf(pscf.KRHF(cell1).newton().density_fit().x2c()), newton_ah._CIAH_SOSCF))
self.assertFalse(isinstance(pscf.addons.convert_to_uhf(pscf.KRHF(cell1).newton().density_fit().x2c()), newton_ah._CIAH_SOSCF))
self.assertFalse(isinstance(pscf.addons.convert_to_ghf(pscf.KRHF(cell1).newton().density_fit().x2c()), newton_ah._CIAH_SOSCF))
self.assertFalse(isinstance(pscf.addons.convert_to_rhf(pscf.KUHF(cell1).newton().density_fit().x2c()), newton_ah._CIAH_SOSCF))
self.assertTrue (isinstance(pscf.addons.convert_to_uhf(pscf.KUHF(cell1).newton().density_fit().x2c()), newton_ah._CIAH_SOSCF))
self.assertFalse(isinstance(pscf.addons.convert_to_ghf(pscf.KUHF(cell1).newton().density_fit().x2c()), newton_ah._CIAH_SOSCF))
#self.assertFalse(isinstance(pscf.addons.convert_to_rhf(pscf.KGHF(cell1).newton().density_fit().x2c()), newton_ah._CIAH_SOSCF))
#self.assertFalse(isinstance(pscf.addons.convert_to_uhf(pscf.KGHF(cell1).newton().density_fit().x2c()), newton_ah._CIAH_SOSCF))
#self.assertTrue (isinstance(pscf.addons.convert_to_ghf(pscf.KGHF(cell1).newton().density_fit().x2c()), newton_ah._CIAH_SOSCF))
mf1 = pscf.khf.KRHF(cell1)
cell2 = cell1.copy()
cell2.spin = 2
mf2 = mf1.convert_from_(kmf_u)
self.assertEqual(kmf_u.kpts.shape, (2, 3))
self.assertEqual(mf2.kpts.shape, (2, 3))
self.assertTrue (isinstance(mf2, pscf.khf.KRHF))
self.assertTrue (isinstance(mf1.convert_from_(pscf.KUHF(cell2)), pscf.khf.KRHF))
self.assertFalse(isinstance(mf1.convert_from_(pscf.KUHF(cell2)), pscf.krohf.KROHF))
self.assertFalse(isinstance(mf1.convert_from_(kmf_u.newton()), newton_ah._CIAH_SOSCF))
self.assertTrue (isinstance(mf1.convert_from_(pscf.KUHF(cell2).density_fit()).with_df, df.df.GDF))
self.assertTrue (isinstance(mf1.convert_from_(pscf.KUHF(cell2).mix_density_fit()).with_df, df.mdf.MDF))
self.assertFalse(isinstance(mf1.convert_from_(pscf.KROHF(cell2)), pscf.krohf.KROHF))
self.assertRaises(AssertionError, mf1.convert_from_, pscf.UHF(cell1))
mf1 = pscf.krohf.KROHF(cell1)
self.assertTrue (isinstance(mf1.convert_from_(kmf_u), pscf.krohf.KROHF))
self.assertTrue (isinstance(mf1.convert_from_(pscf.KUHF(cell2)), pscf.krohf.KROHF))
self.assertFalse(isinstance(mf1.convert_from_(kmf_u.newton()), newton_ah._CIAH_SOSCF))
self.assertTrue (isinstance(mf1.convert_from_(pscf.KUHF(cell2).density_fit()).with_df, df.df.GDF))
self.assertTrue (isinstance(mf1.convert_from_(pscf.KUHF(cell2).mix_density_fit()).with_df, df.mdf.MDF))
self.assertTrue (isinstance(mf1.convert_from_(kmf_r), pscf.krohf.KROHF))
self.assertRaises(AssertionError, mf1.convert_from_, pscf.UHF(cell1))
self.assertTrue(isinstance(pscf.addons.convert_to_rhf(pscf.KROHF(cell2)), pscf.krohf.KROHF))
#self.assertTrue(isinstance(pscf.addons.convert_to_rhf(pscf.KROHF(cell2).newton()), pscf.krohf.KROHF))
mf1 = pscf.kuhf.KUHF(cell1)
self.assertTrue (isinstance(mf1.convert_from_(kmf_r), pscf.kuhf.KUHF))
self.assertFalse(isinstance(mf1.convert_from_(kmf_r.newton()), newton_ah._CIAH_SOSCF))
self.assertTrue (isinstance(mf1.convert_from_(kmf_r.density_fit()).with_df, df.df.GDF))
self.assertTrue (isinstance(mf1.convert_from_(kmf_ro.mix_density_fit()).with_df, df.mdf.MDF))
self.assertRaises(AssertionError, mf1.convert_from_, pscf.UHF(cell1))
def test_dmd_high_cost(self):
cell = gto.Cell()
cell.atom = '''
C 0.000000000000 0.000000000000 0.000000000000
C 1.685068664391 1.685068664391 1.685068664391
'''
cell.basis = {'C': [[0, (0.8, 1.0)], [1, (1.0, 1.0)]]}
cell.pseudo = 'gth-pade'
cell.a = '''
0.000000000, 3.370137329, 3.370137329
3.370137329, 0.000000000, 3.370137329
3.370137329, 3.370137329, 0.000000000'''
cell.unit = 'B'
cell.verbose = 5
cell.build()
nmp = [1, 1, 2]
# treating 1*1*2 supercell at gamma point
supcell = super_cell(cell, nmp)
gmf = scf.GHF(supcell, exxdiv=None)
ehf = gmf.kernel()
gcc = cc.GCCSD(gmf)
gcc.conv_tol = 1e-12
gcc.conv_tol_normt = 1e-10
gcc.max_cycle = 250
ecc, t1, t2 = gcc.kernel()
print('GHF energy (supercell) %.7f \n' % (float(ehf) / 2.))
print('GCCSD correlation energy (supercell) %.7f \n' %
(float(ecc) / 2.))
eom = eom_gccsd.EOMIP(gcc)
e1, v = eom.ipccsd(nroots=2)
eom = eom_gccsd.EOMEA(gcc)
e2, v = eom.eaccsd(nroots=2, koopmans=True)
# Running HF and CCSD with 1x1x2 Monkhorst-Pack k-point mesh
kmf = scf.KGHF(cell, kpts=cell.make_kpts(nmp), exxdiv=None)
ehf2 = kmf.kernel()
mycc = cc.KGCCSD(kmf)
mycc.conv_tol = 1e-12
mycc.conv_tol_normt = 1e-10
mycc.max_cycle = 250
ecc2, t1, t2 = mycc.kernel()
print('GHF energy %.7f \n' % (float(ehf2)))
print('GCCSD correlation energy %.7f \n' % (float(ecc2)))
kptlist = cell.make_kpts(nmp)
eom = EOMIP(mycc)
e1_obt, v = eom.ipccsd(nroots=2, kptlist=[0])
eom = EOMEA(mycc)
e2_obt, v = eom.eaccsd(nroots=2, koopmans=True, kptlist=[0])
assert (ehf / 2 - ehf2 < 1e-10)
assert (ecc / 2 - ecc2 < 1e-10)
assert (e1[0] - (e1_obt[0][0]) < 1e-7)
assert (e2[0] - (e2_obt[0][0]) < 1e-7)
def test_he_112_diag(self):
kpts = cell.make_kpts([1, 1, 2])
kmf = pbcscf.KGHF(cell, kpts, exxdiv=None)
Escf = kmf.scf()
cc = kccsd.KGCCSD(kmf)
Ecc = cc.kernel()[0]
self._test_ip_diag(cc)
self._test_ea_diag(cc)
def test_supercell_vs_kpt(self):
# Running HF and CCSD with 1x1x2 Monkhorst-Pack k-point mesh
kmf = pbcscf.KGHF(cell, kpts=cell.make_kpts(nmp), exxdiv=None)
kmf.kernel()
mycc = pbcc.KGCCSD(kmf)
mycc.conv_tol = 1e-12
mycc.conv_tol_normt = 1e-10
ecc2, t1, t2 = mycc.kernel()
ecc_ref = -0.01044680113334205
print(ecc2)
self.assertAlmostEqual(abs(ecc_ref - ecc2), 0, 10)
def test_211_n3(self):
cell = make_test_cell.test_cell_n3_diffuse()
nk = (2, 1, 1)
abs_kpts = cell.make_kpts(nk, wrap_around=True)
# GHF calculation
kmf = pbcscf.KGHF(cell, abs_kpts, exxdiv=None)
kmf.conv_tol = 1e-14
escf = kmf.scf()
self.assertAlmostEqual(escf, -6.1870676561726574, 9)
# GCCSD calculation
cc = pbcc.kccsd.CCSD(kmf)
cc.conv_tol = 1e-8
ecc, t1, t2 = cc.kernel()
self.assertAlmostEqual(ecc, -0.067648363303697334, 6)
