def test_init(self):
mol_r = h2o
mol_u = gto.M(atom='Li', spin=1, verbose=0)
mol_r1 = gto.M(atom='H', spin=1, verbose=0)
sym_mol_r = h2osym
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(dft.RKS(mol_r), dft.rks.RKS))
self.assertTrue(isinstance(dft.RKS(mol_u), dft.roks.ROKS))
self.assertTrue(isinstance(dft.UKS(mol_r), dft.uks.UKS))
self.assertTrue(isinstance(dft.ROKS(mol_r), dft.roks.ROKS))
self.assertTrue(isinstance(dft.GKS(mol_r), dft.gks.GKS))
self.assertTrue(isinstance(dft.KS(mol_r), dft.rks.RKS))
self.assertTrue(isinstance(dft.KS(mol_u), dft.uks.UKS))
self.assertTrue(isinstance(dft.DKS(mol_u), dft.dks.UDKS))
self.assertTrue(isinstance(mol_r.RKS(), dft.rks.RKS))
self.assertTrue(isinstance(mol_u.RKS(), dft.roks.ROKS))
self.assertTrue(isinstance(mol_r.UKS(), dft.uks.UKS))
self.assertTrue(isinstance(mol_r.ROKS(), dft.roks.ROKS))
self.assertTrue(isinstance(mol_r.GKS(), dft.gks.GKS))
self.assertTrue(isinstance(mol_r.KS(), dft.rks.RKS))
self.assertTrue(isinstance(mol_u.KS(), dft.uks.UKS))
self.assertTrue(isinstance(mol_u.DKS(), dft.dks.UDKS))
def DKS(mol, *args):
from pyscf import dft
return dft.DKS(mol, *args)
def test_convert(self):
rhf = scf.RHF(mol)
uhf = scf.UHF(mol)
ghf = scf.GHF(mol)
rks = dft.RKS(mol)
uks = dft.UKS(mol)
gks = dft.GKS(mol)
dhf = scf.DHF(mol)
dks = dft.DKS(mol)
udhf = scf.dhf.UDHF(mol)
udks = dft.dks.UDKS(mol)
self.assertTrue(isinstance(rhf.to_rhf(), scf.rhf.RHF))
self.assertTrue(isinstance(rhf.to_uhf(), scf.uhf.UHF))
self.assertTrue(isinstance(rhf.to_ghf(), scf.ghf.GHF))
self.assertTrue(isinstance(rhf.to_rks(), dft.rks.RKS))
self.assertTrue(isinstance(rhf.to_uks(), dft.uks.UKS))
self.assertTrue(isinstance(rhf.to_gks(), dft.gks.GKS))
self.assertTrue(isinstance(rks.to_rhf(), scf.rhf.RHF))
self.assertTrue(isinstance(rks.to_uhf(), scf.uhf.UHF))
self.assertTrue(isinstance(rks.to_ghf(), scf.ghf.GHF))
self.assertTrue(isinstance(rks.to_rks('pbe'), dft.rks.RKS))
self.assertTrue(isinstance(rks.to_uks('pbe'), dft.uks.UKS))
self.assertTrue(isinstance(rks.to_gks('pbe'), dft.gks.GKS))
self.assertTrue(isinstance(uhf.to_rhf(), scf.rhf.RHF))
self.assertTrue(isinstance(uhf.to_uhf(), scf.uhf.UHF))
self.assertTrue(isinstance(uhf.to_ghf(), scf.ghf.GHF))
self.assertTrue(isinstance(uhf.to_rks(), dft.rks.RKS))
self.assertTrue(isinstance(uhf.to_uks(), dft.uks.UKS))
self.assertTrue(isinstance(uhf.to_gks(), dft.gks.GKS))
self.assertTrue(isinstance(rks.to_rhf(), scf.rhf.RHF))
self.assertTrue(isinstance(rks.to_uhf(), scf.uhf.UHF))
self.assertTrue(isinstance(rks.to_ghf(), scf.ghf.GHF))
self.assertTrue(isinstance(uks.to_rks('pbe'), dft.rks.RKS))
self.assertTrue(isinstance(uks.to_uks('pbe'), dft.uks.UKS))
self.assertTrue(isinstance(uks.to_gks('pbe'), dft.gks.GKS))
#self.assertTrue(isinstance(ghf.to_rhf(), scf.rhf.RHF))
#self.assertTrue(isinstance(ghf.to_uhf(), scf.uhf.UHF))
self.assertTrue(isinstance(ghf.to_ghf(), scf.ghf.GHF))
#self.assertTrue(isinstance(ghf.to_rks(), dft.rks.RKS))
#self.assertTrue(isinstance(ghf.to_uks(), dft.uks.UKS))
self.assertTrue(isinstance(ghf.to_gks(), dft.gks.GKS))
#self.assertTrue(isinstance(gks.to_rhf(), scf.rhf.RHF))
#self.assertTrue(isinstance(gks.to_uhf(), scf.uhf.UHF))
self.assertTrue(isinstance(gks.to_ghf(), scf.ghf.GHF))
#self.assertTrue(isinstance(gks.to_rks('pbe'), dft.rks.RKS))
#self.assertTrue(isinstance(gks.to_uks('pbe'), dft.uks.UKS))
self.assertTrue(isinstance(gks.to_gks('pbe'), dft.gks.GKS))
self.assertRaises(RuntimeError, dhf.to_rhf)
self.assertRaises(RuntimeError, dhf.to_uhf)
self.assertRaises(RuntimeError, dhf.to_ghf)
self.assertRaises(RuntimeError, dks.to_rks)
self.assertRaises(RuntimeError, dks.to_uks)
self.assertRaises(RuntimeError, dks.to_gks)
if scf.dhf.zquatev is not None:
self.assertTrue(isinstance(dhf.to_dhf(), scf.dhf.RDHF))
self.assertTrue(isinstance(dhf.to_dks(), dft.dks.RDKS))
self.assertTrue(isinstance(dks.to_dhf(), scf.dhf.RDHF))
self.assertTrue(isinstance(dks.to_dks('pbe'), dft.dks.RDKS))
self.assertTrue(isinstance(dhf.to_dhf(), scf.dhf.DHF))
self.assertTrue(isinstance(dhf.to_dks(), dft.dks.DKS))
self.assertTrue(isinstance(dks.to_dhf(), scf.dhf.DHF))
self.assertTrue(isinstance(dks.to_dks('pbe'), dft.dks.DKS))
self.assertTrue(isinstance(udhf.to_dhf(), scf.dhf.DHF))
self.assertTrue(isinstance(udhf.to_dks(), dft.dks.DKS))
self.assertTrue(isinstance(udks.to_dhf(), scf.dhf.DHF))
self.assertTrue(isinstance(udks.to_dks('pbe'), dft.dks.DKS))