def test_finite_diff_roks_grad(self):
mf = scf.ROKS(mol)
mf.xc = 'b3lypg'
mf.conv_tol = 1e-14
e0 = mf.kernel()
g = grad.ROKS(mf).kernel()
mf_scanner = mf.as_scanner()
e1 = mf_scanner('''O 0. 0. 0.
H 0.8 0.3 0.2
H 0. -0.758 0.587
H 0. 0.757 0.587''')
e2 = mf_scanner('''O 0. 0. 0.
H 0.8 0.3 0.2
H 0. -0.756 0.587
H 0. 0.757 0.587''')
self.assertAlmostEqual(g[2, 1], (e2 - e1) / 2e-3 * lib.param.BOHR, 4)
def test_init(self):
from pyscf import dft
from pyscf import x2c
mol_r = mol
mol_u = gto.M(atom='Li', spin=1, verbose=0)
mol_r1 = gto.M(atom='H', spin=1, verbose=0)
sym_mol_r = molsym
sym_mol_u = gto.M(atom='Li', spin=1, symmetry=1, verbose=0)
sym_mol_r1 = gto.M(atom='H', spin=1, symmetry=1, verbose=0)
self.assertTrue(isinstance(scf.RKS(mol_r), dft.rks.RKS))
self.assertTrue(isinstance(scf.RKS(mol_u), dft.roks.ROKS))
self.assertTrue(isinstance(scf.UKS(mol_r), dft.uks.UKS))
self.assertTrue(isinstance(scf.ROKS(mol_r), dft.roks.ROKS))
self.assertTrue(isinstance(scf.GKS(mol_r), dft.gks.GKS))
self.assertTrue(isinstance(scf.KS(mol_r), dft.rks.RKS))
self.assertTrue(isinstance(scf.KS(mol_u), dft.uks.UKS))
self.assertTrue(isinstance(scf.RHF(mol_r), scf.hf.RHF))
self.assertTrue(isinstance(scf.RHF(mol_u), scf.rohf.ROHF))
self.assertTrue(isinstance(scf.RHF(mol_r1), scf.rohf.ROHF))
self.assertTrue(isinstance(scf.UHF(mol_r), scf.uhf.UHF))
self.assertTrue(isinstance(scf.UHF(mol_u), scf.uhf.UHF))
self.assertTrue(isinstance(scf.UHF(mol_r1), scf.uhf.HF1e))
self.assertTrue(isinstance(scf.ROHF(mol_r), scf.rohf.ROHF))
self.assertTrue(isinstance(scf.ROHF(mol_u), scf.rohf.ROHF))
self.assertTrue(isinstance(scf.ROHF(mol_r1), scf.rohf.HF1e))
self.assertTrue(isinstance(scf.HF(mol_r), scf.hf.RHF))
self.assertTrue(isinstance(scf.HF(mol_u), scf.uhf.UHF))
self.assertTrue(isinstance(scf.HF(mol_r1), scf.rohf.HF1e))
self.assertTrue(isinstance(scf.GHF(mol_r), scf.ghf.GHF))
self.assertTrue(isinstance(scf.GHF(mol_u), scf.ghf.GHF))
self.assertTrue(isinstance(scf.GHF(mol_r1), scf.ghf.HF1e))
#TODO: self.assertTrue(isinstance(scf.DHF(mol_r), scf.dhf.RHF))
self.assertTrue(isinstance(scf.DHF(mol_u), scf.dhf.UHF))
self.assertTrue(isinstance(scf.DHF(mol_r1), scf.dhf.HF1e))
self.assertTrue(isinstance(scf.RHF(sym_mol_r), scf.hf_symm.RHF))
self.assertTrue(isinstance(scf.RHF(sym_mol_u), scf.hf_symm.ROHF))
self.assertTrue(isinstance(scf.RHF(sym_mol_r1), scf.hf_symm.HF1e))
self.assertTrue(isinstance(scf.UHF(sym_mol_r), scf.uhf_symm.UHF))
self.assertTrue(isinstance(scf.UHF(sym_mol_u), scf.uhf_symm.UHF))
self.assertTrue(isinstance(scf.UHF(sym_mol_r1), scf.uhf_symm.HF1e))
self.assertTrue(isinstance(scf.ROHF(sym_mol_r), scf.hf_symm.ROHF))
self.assertTrue(isinstance(scf.ROHF(sym_mol_u), scf.hf_symm.ROHF))
self.assertTrue(isinstance(scf.ROHF(sym_mol_r1), scf.hf_symm.HF1e))
self.assertTrue(isinstance(scf.HF(sym_mol_r), scf.hf_symm.RHF))
self.assertTrue(isinstance(scf.HF(sym_mol_u), scf.uhf_symm.UHF))
self.assertTrue(isinstance(scf.HF(sym_mol_r1), scf.hf_symm.ROHF))
self.assertTrue(isinstance(scf.GHF(sym_mol_r), scf.ghf_symm.GHF))
self.assertTrue(isinstance(scf.GHF(sym_mol_u), scf.ghf_symm.GHF))
self.assertTrue(isinstance(scf.GHF(sym_mol_r1), scf.ghf_symm.HF1e))
self.assertTrue(isinstance(scf.X2C(mol_r), x2c.x2c.UHF))
self.assertTrue(isinstance(scf.sfx2c1e(scf.HF(mol_r)), scf.rhf.RHF))
self.assertTrue(isinstance(scf.sfx2c1e(scf.HF(mol_u)), scf.uhf.UHF))
self.assertTrue(isinstance(scf.sfx2c1e(scf.HF(mol_r1)), scf.rohf.ROHF))
self.assertTrue(
isinstance(scf.sfx2c1e(scf.HF(sym_mol_r)), scf.rhf_symm.RHF))
self.assertTrue(
isinstance(scf.sfx2c1e(scf.HF(sym_mol_u)), scf.uhf_symm.UHF))
self.assertTrue(
isinstance(scf.sfx2c1e(scf.HF(sym_mol_r1)), scf.hf_symm.ROHF))
self.assertTrue(isinstance(scf.density_fit(scf.HF(mol_r)),
scf.rhf.RHF))
self.assertTrue(isinstance(scf.density_fit(scf.HF(mol_u)),
scf.uhf.UHF))
self.assertTrue(
isinstance(scf.density_fit(scf.HF(mol_r1)), scf.rohf.ROHF))
self.assertTrue(
isinstance(scf.density_fit(scf.HF(sym_mol_r)), scf.rhf_symm.RHF))
self.assertTrue(
isinstance(scf.density_fit(scf.HF(sym_mol_u)), scf.uhf_symm.UHF))
self.assertTrue(
isinstance(scf.density_fit(scf.HF(sym_mol_r1)), scf.hf_symm.ROHF))
self.assertTrue(isinstance(scf.newton(scf.HF(mol_r)), scf.rhf.RHF))
self.assertTrue(isinstance(scf.newton(scf.HF(mol_u)), scf.uhf.UHF))
self.assertTrue(isinstance(scf.newton(scf.HF(mol_r1)), scf.rohf.ROHF))
self.assertTrue(
isinstance(scf.newton(scf.HF(sym_mol_r)), scf.rhf_symm.RHF))
self.assertTrue(
isinstance(scf.newton(scf.HF(sym_mol_u)), scf.uhf_symm.UHF))
self.assertTrue(
isinstance(scf.newton(scf.HF(sym_mol_r1)), scf.hf_symm.ROHF))
def gen_scf_obj(mol, scf_method, **kwargs):
"""Generates an scf object setting all relevant parameters for use later in
embedding"""
if 'unrestricted' in kwargs and kwargs.get('unrestricted'):
if 'hf' in scf_method:
scf_obj = scf.UHF(mol)
else:
scf_obj = scf.UKS(mol)
scf_obj.xc = scf_method
elif mol.spin != 0:
if 'hf' in scf_method:
scf_obj = scf.ROHF(mol)
else:
scf_obj = scf.ROKS(mol)
scf_obj.xc = scf_method
else:
if 'hf' in scf_method:
scf_obj = scf.RHF(mol)
else:
scf_obj = scf.RKS(mol)
scf_obj.xc = scf_method
if 'diis_num' in kwargs:
if kwargs.get('diis_num') == 0:
scf_obj.DIIS = None
if kwargs.get('diis_num') == 1:
scf_obj.DIIS = scf.CDIIS
if kwargs.get('diis_num') == 2:
scf_obj.DIIS = scf.EDIIS
if kwargs.get('diis_num') == 3:
scf_obj.DIIS = scf.ADIIS
if 'grid_level' in kwargs:
grids = dft.gen_grid.Grids(mol)
grids.level = kwargs.pop('grid_level')
grids.build()
scf_obj.grids = grids
if 'dynamic_level_shift' in kwargs and kwargs.get('dynamic_level_shift'):
if 'level_shift_factor' in kwargs:
lev_shift_factor = kwargs.pop('level_shift_factor')
scf.addons.dynamic_level_shift_(scf_obj, lev_shift_factor)
else:
scf.addons.dynamic_level_shift_(scf_obj)
if 'newton' in kwargs and kwargs.pop('newton'):
scf_obj = scf.newton(scf_obj)
if 'fast_newton' in kwargs and kwargs.pop('fast_newton'):
scf_obj.use_fast_newton = True
if 'frac_occ' in kwargs and kwargs.get('frac_occ'):
scf_obj = scf.addons.frac_occ(mf)
if 'remove_linear_dep' in kwargs and kwargs.get('remove_linear_dep'):
scf_obj = scf_obj.apply(scf.addons.remove_linear_dep)
if 'density_fitting' in kwargs and kwargs.get('density_fitting'):
scf_obj = scf_obj.density_fit()
if 'excited' in kwargs:
scf_obj.excited = kwargs['excited']
#Setup excited object.
pass
for key in kwargs:
setattr(scf_obj, key, kwargs[key])
return scf_obj