def test_rhf_0d(self):
from pyscf.df import mdf_jk
from pyscf.scf import hf
L = 4
cell = pbcgto.Cell()
cell.build(
unit='B',
a=numpy.eye(3) * L * 5,
gs=[10] * 3,
atom='''He 2 2 2; He 2 2 3''',
dimension=0,
verbose=0,
basis={'He': [[0, (0.8, 1.0)], [0, (1.0, 1.0)], [0, (1.2, 1.0)]]})
mol = cell.to_mol()
mf = mdf_jk.density_fit(hf.RHF(mol))
mf.with_df.gs = [10] * 3
mf.with_df.auxbasis = {'He': [[0, (1e6, 1)]]}
mf.with_df.charge_constraint = False
mf.with_df.metric = 'S'
eref = mf.kernel()
mf = pbchf.RHF(cell)
mf.with_df = pdf.PWDF(cell)
mf.exxdiv = None
mf.get_hcore = lambda *args: hf.get_hcore(mol)
mf.energy_nuc = lambda *args: mol.energy_nuc()
e1 = mf.kernel()
self.assertAlmostEqual(e1, eref, 8)
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
def test_rhf_2d(self):
L = 4
cell = pbcgto.Cell()
cell.build(unit = 'B',
a = [[L,0,0],[0,L,0],[0,0,L*5]],
gs = [5,5,10],
atom = '''He 2 0 0; He 3 0 0''',
dimension = 2,
verbose = 0,
basis = { 'He': [[0, (0.8, 1.0)],
#[0, (1.0, 1.0)],
[0, (1.2, 1.0)]
]})
mf = pbchf.RHF(cell)
mf.with_df = pdf.PWDF(cell)
e1 = mf.kernel()
self.assertAlmostEqual(e1, -3.2683014249123516, 5)
#
# 0D PBC (molecule)
#
##################################################
e = []
cell = pbcgto.Cell()
cell.build(unit='B',
a=numpy.eye(3) * 20,
gs=[10] * 3,
atom='''H 0 0 0; H 0 0 1.8''',
dimension=0,
verbose=0,
basis='sto3g')
mf = pbchf.RHF(cell)
mf.with_df = pdf.PWDF(cell)
e.append(mf.kernel())
mf = pbchf.RHF(cell)
mf.with_df = pdf.DF(cell)
mf.with_df.auxbasis = 'weigend'
e.append(mf.kernel())
mf = pbchf.RHF(cell)
mf.with_df = pdf.MDF(cell)
mf.with_df.auxbasis = 'weigend'
e.append(mf.kernel())
mol = cell.to_mol()
mf = scf.RHF(mol)
e.append(mf.kernel())