def test_dks_lda_omega(self):
mol = gto.Mole()
mol.atom = [['Ne', (0., 0., 0.)]]
mol.basis = 'uncsto3g'
mol.verbose = 7
mol.output = '/dev/null'
mol.build()
mf = dks.DKS(mol)
mf.xc = 'lda + .2*HF'
eks4 = mf.kernel()
self.assertAlmostEqual(eks4, -126.51704683045618, 9)
mf = dks.DKS(mol)
mf.xc = 'lda + .2*HF'
mf.omega = .5
eks4 = mf.kernel()
self.assertAlmostEqual(eks4, -126.41264813604408, 9)
mol.stdout.close()
def test_dks_lda(self):
mol = gto.Mole()
mol.atom = [['Ne',(0.,0.,0.)]]
mol.basis = 'uncsto3g'
mol.verbose = 7
mol.output = '/dev/null'
mol.build()
mf = dks.DKS(mol)
mf.xc = 'lda'
eks4 = mf.kernel()
self.assertAlmostEqual(eks4, -126.041808355268, 9)
def test_x2c_uks_lda(self):
mol = gto.Mole()
mol.atom = [['Ne', (0., 0., 0.)]]
mol.basis = 'uncsto3g'
mol.verbose = 7
mol.output = '/dev/null'
mol.build()
mf = dks.DKS(mol).x2c()
mf.xc = 'lda,'
eks4 = mf.kernel()
self.assertAlmostEqual(eks4, -126.03378903205831, 9)
mol.stdout.close()