def x2c1e(self):
from pyscf.x2c import x2c
x2chf = x2c.UHF(self.mol)
x2c_keys = x2chf._keys
x2chf.__dict__.update(self.__dict__)
x2chf._keys = self._keys.union(x2c_keys)
return x2chf
def test_picture_change(self):
c = lib.param.LIGHT_SPEED
myx2c = x2c.UHF(mol)
myx2c.with_x2c.xuncontract = False
def tv(with_x2c):
xmol = with_x2c.get_xmol()[0]
t = xmol.intor_symmetric('int1e_spsp_spinor') * .5
#v = xmol.intor_symmetric('int1e_nuc_spinor')
w = xmol.intor_symmetric('int1e_spnucsp_spinor')
return t, 'int1e_nuc_spinor', w
t, v, w = tv(myx2c.with_x2c)
h1 = myx2c.with_x2c.picture_change((v, w * (.5 / c)**2 - t), t)
href = myx2c.with_x2c.get_hcore()
self.assertAlmostEqual(abs(href - h1).max(), 0, 10)
myx2c.with_x2c.xuncontract = True
t, v, w = tv(myx2c.with_x2c)
h1 = myx2c.with_x2c.picture_change((v, w * (.5 / c)**2 - t), t)
href = myx2c.with_x2c.get_hcore()
self.assertAlmostEqual(abs(href - h1).max(), 0, 10)
myx2c.with_x2c.basis = 'unc-sto3g'
t, v, w = tv(myx2c.with_x2c)
h1 = myx2c.with_x2c.picture_change((v, w * (.5 / c)**2 - t), t)
href = myx2c.with_x2c.get_hcore()
self.assertAlmostEqual(abs(href - h1).max(), 0, 10)
def X2C(mol, *args):
'''X2C Hartree-Fock'''
from pyscf.x2c import x2c
if dhf.zquatev and mol.spin == 0:
return x2c.RHF(mol, *args)
else:
return x2c.UHF(mol, *args)
def test_x2c1e(self):
myx2c = x2c.UHF(mol)
myx2c.with_x2c.xuncontract = False
e = myx2c.kernel()
self.assertAlmostEqual(e, -76.08176796102066, 9)
myx2c.with_x2c.xuncontract = True
e = myx2c.kernel()
self.assertAlmostEqual(e, -76.075431226329414, 9)
myx2c.with_x2c.approx = 'ATOM1E'
e = myx2c.kernel()
self.assertAlmostEqual(e, -76.07543183416206, 9)
def UHF(mol, *args):
return x2c.UHF(mol, *args)
def X2C(mol, *args):
'''X2C UHF (in testing)'''
from pyscf.x2c import x2c
return x2c.UHF(mol, *args)
