def test_sgx_jk(self):
mol = gto.Mole()
mol.build(
verbose=0,
atom=[["O", (0., 0., 0.)], [1, (0., -0.757, 0.587)],
[1, (0., 0.757, 0.587)]],
basis='ccpvdz',
)
nao = mol.nao
#numpy.random.seed(1)
#dm = numpy.random.random((nao,nao))
#dm = dm + dm.T
mf = scf.UHF(mol)
dm = mf.get_init_guess()
sgxobj = sgx.SGX(mol)
sgxobj.grids = sgx_jk.get_gridss(mol, 0, 1e-10)
with lib.temporary_env(sgxobj, debug=False):
vj, vk = sgx_jk.get_jk_favork(sgxobj, dm)
#self.assertAlmostEqual(lib.finger(vj), -19.25235595827077, 9)
#self.assertAlmostEqual(lib.finger(vk), -16.711443399467267, 9)
with lib.temporary_env(sgxobj, debug=True):
vj1, vk1 = sgx_jk.get_jk_favork(sgxobj, dm)
self.assertAlmostEqual(abs(vj1 - vj).max(), 0, 9)
self.assertAlmostEqual(abs(vk1 - vk).max(), 0, 9)
with lib.temporary_env(sgxobj, debug=False):
vj, vk = sgx_jk.get_jk_favorj(sgxobj, dm)
#self.assertAlmostEqual(lib.finger(vj), -19.176378579757973, 9)
#self.assertAlmostEqual(lib.finger(vk), -16.750915356787406, 9)
with lib.temporary_env(sgxobj, debug=True):
vj1, vk1 = sgx_jk.get_jk_favorj(sgxobj, dm)
self.assertAlmostEqual(abs(vj1 - vj).max(), 0, 9)
self.assertAlmostEqual(abs(vk1 - vk).max(), 0, 9)
def build(self, level=None):
if level is None:
level = self.grids_level_f
self.grids = sgx_jk.get_gridss(self.mol, level, self.grids_thrd)
self._opt = _make_opt(self.mol)
# In the RSH-integral temporary treatment, recursively rebuild SGX
# objects in _rsh_df.
if self._rsh_df:
for k, v in self._rsh_df.items():
v.build(level)
return self
def test_rsh_get_jk(self):
mol = gto.M(verbose = 0,
atom = 'H 0 0 0; H 0 0 1',
basis = 'ccpvdz',
)
nao = mol.nao_nr()
numpy.random.seed(1)
dm = numpy.random.random((2,nao,nao))
sgxobj = sgx.SGX(mol)
sgxobj.grids = sgx_jk.get_gridss(mol, 0, 1e-7)
vj, vk = sgxobj.get_jk(dm, hermi=0, omega=1.1)
self.assertAlmostEqual(lib.finger(vj), 4.78603728911563 , 9)
self.assertAlmostEqual(lib.finger(vk), 8.614628576953983, 9)
vj1, vk1 = scf.hf.get_jk(mol, dm, hermi=0, omega=1.1)
self.assertAlmostEqual(abs(vj-vj1).max(), 0, 2)
self.assertAlmostEqual(abs(vk-vk1).max(), 0, 2)