def test_nr_gks_b3lypg_direct(self):
method = dft.GKS(h2o_cation)
method.grids.prune = dft.gen_grid.treutler_prune
method.xc = 'b3lypg'
method.max_memory = 0
method.direct_scf = True
method.grids.atom_grid = {"H": (50, 194), "O": (50, 194),}
self.assertAlmostEqual(method.scf(), -75.902391377392391, 9)
def test_nr_gks_lsda(self):
method = dft.GKS(h2osym_cation)
method.grids.prune = dft.gen_grid.treutler_prune
method.grids.atom_grid = {
"H": (50, 194),
"O": (50, 194),
}
self.assertAlmostEqual(method.scf(), -75.350995324984709, 8)
def test_nr_gks_b3lypg(self):
method = dft.GKS(h2osym_cation)
method.xc = 'b3lypg'
method.grids.prune = dft.gen_grid.treutler_prune
method.grids.atom_grid = {
"H": (50, 194),
"O": (50, 194),
}
self.assertAlmostEqual(method.scf(), -75.902391377392391, 8)
def test_nr_gks_rsh(self):
method = dft.GKS(h2o)
dm = method.get_init_guess()
dm = dm + numpy.sin(dm)*.02j
dm = dm + dm.conj().T
method.xc = 'wB97M_V'
vxc = method.get_veff(h2o, dm)
self.assertAlmostEqual(lib.finger(vxc), 3.1818982731583274+0j, 8)
method._eri = None
method.max_memory = 0
method.xc = 'wB97M_V'
vxc = method.get_veff(h2o, dm, dm, vxc)
self.assertAlmostEqual(lib.finger(vxc), 3.1818982731583274+0j, 8)
method.xc = 'B97M_V'
vxc = method.get_veff(h2o, dm)
self.assertAlmostEqual(lib.finger(vxc), 2.0131447223203565+0j, 8)
method._eri = None
method.max_memory = 0
method.xc = 'B97M_V'
vxc = method.get_veff(h2o, dm, dm, vxc)
self.assertAlmostEqual(lib.finger(vxc), 2.0131447223203565+0j, 8)
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 GKS(mol, *args):
from pyscf import dft
return dft.GKS(mol, *args)
'''
from pyscf import gto, dft
#
# 1. real GKS
#
mol = gto.M(
atom='''
O 0.000000 0.000000 0.117790
H 0.000000 0.755453 -0.471161
H 0.000000 -0.755453 -0.471161''',
basis='ccpvdz',
charge=1,
spin=1, # = 2S = spin_up - spin_down
verbose=4)
mf = dft.GKS(mol)
mf.xc = 'camb3lyp'
mf.kernel()
#
# 2. complex GKS
#
mf = dft.GKS(mol)
mf.xc = 'camb3lyp'
dm = mf.get_init_guess() + 0j
dm[0, :] += .1j
dm[:, 0] -= .1j
mf.kernel(dm0=dm)
def test_convert_to_scf(self):
from pyscf.x2c import x2c
from pyscf.df import df_jk
from pyscf.soscf import newton_ah
addons.convert_to_rhf(dft.RKS(mol))
addons.convert_to_uhf(dft.RKS(mol))
addons.convert_to_ghf(dft.RKS(mol))
addons.convert_to_rhf(dft.UKS(mol))
addons.convert_to_uhf(dft.UKS(mol))
addons.convert_to_ghf(dft.UKS(mol))
#addons.convert_to_rhf(dft.GKS(mol))
#addons.convert_to_uhf(dft.GKS(mol))
addons.convert_to_ghf(dft.GKS(mol))
self.assertTrue(isinstance(addons.convert_to_rhf(mf), scf.rhf.RHF))
self.assertTrue(isinstance(addons.convert_to_uhf(mf), scf.uhf.UHF))
self.assertTrue(isinstance(addons.convert_to_ghf(mf), scf.ghf.GHF))
self.assertTrue(
isinstance(addons.convert_to_rhf(scf.UHF(mol)), scf.rhf.RHF))
self.assertTrue(isinstance(addons.convert_to_rhf(mf_u), scf.rohf.ROHF))
self.assertTrue(isinstance(addons.convert_to_uhf(mf_u), scf.uhf.UHF))
self.assertTrue(isinstance(addons.convert_to_ghf(mf_u), scf.ghf.GHF))
self.assertTrue(
isinstance(addons.convert_to_rhf(sym_mf), scf.hf_symm.RHF))
self.assertTrue(
isinstance(addons.convert_to_uhf(sym_mf), scf.uhf_symm.UHF))
self.assertTrue(
isinstance(addons.convert_to_ghf(sym_mf), scf.ghf_symm.GHF))
self.assertTrue(
isinstance(addons.convert_to_rhf(sym_mf_u), scf.hf_symm.ROHF))
self.assertTrue(
isinstance(addons.convert_to_uhf(sym_mf_u), scf.uhf_symm.UHF))
self.assertTrue(
isinstance(addons.convert_to_ghf(sym_mf_u), scf.ghf_symm.GHF))
mf1 = copy.copy(mf)
self.assertTrue(isinstance(mf1.convert_from_(mf), scf.rhf.RHF))
self.assertTrue(isinstance(mf1.convert_from_(mf_u), scf.rhf.RHF))
self.assertFalse(isinstance(mf1.convert_from_(mf_u), scf.rohf.ROHF))
self.assertTrue(isinstance(mf1.convert_from_(sym_mf), scf.rhf.RHF))
self.assertTrue(isinstance(mf1.convert_from_(sym_mf_u), scf.rhf.RHF))
self.assertFalse(isinstance(mf1.convert_from_(sym_mf_u),
scf.rohf.ROHF))
self.assertFalse(isinstance(mf1.convert_from_(sym_mf),
scf.hf_symm.RHF))
self.assertFalse(
isinstance(mf1.convert_from_(sym_mf_u), scf.hf_symm.RHF))
mf1 = copy.copy(mf_u)
self.assertTrue(isinstance(mf1.convert_from_(mf), scf.uhf.UHF))
self.assertTrue(isinstance(mf1.convert_from_(mf_u), scf.uhf.UHF))
self.assertTrue(isinstance(mf1.convert_from_(sym_mf), scf.uhf.UHF))
self.assertTrue(isinstance(mf1.convert_from_(sym_mf_u), scf.uhf.UHF))
self.assertFalse(
isinstance(mf1.convert_from_(sym_mf), scf.uhf_symm.UHF))
self.assertFalse(
isinstance(mf1.convert_from_(sym_mf_u), scf.uhf_symm.UHF))
mf1 = scf.GHF(mol)
self.assertTrue(isinstance(mf1.convert_from_(mf), scf.ghf.GHF))
self.assertTrue(isinstance(mf1.convert_from_(mf_u), scf.ghf.GHF))
self.assertTrue(isinstance(mf1.convert_from_(sym_mf), scf.ghf.GHF))
self.assertTrue(isinstance(mf1.convert_from_(sym_mf_u), scf.ghf.GHF))
self.assertFalse(
isinstance(mf1.convert_from_(sym_mf), scf.ghf_symm.GHF))
self.assertFalse(
isinstance(mf1.convert_from_(sym_mf_u), scf.ghf_symm.GHF))
self.assertTrue(
isinstance(
addons.convert_to_rhf(scf.RHF(mol).density_fit(),
remove_df=False), df_jk._DFHF))
self.assertTrue(
isinstance(
addons.convert_to_uhf(scf.RHF(mol).density_fit(),
remove_df=False), df_jk._DFHF))
self.assertTrue(
isinstance(
addons.convert_to_ghf(scf.RHF(mol).density_fit(),
remove_df=False), df_jk._DFHF))
self.assertTrue(
isinstance(
addons.convert_to_rhf(scf.UHF(mol).density_fit(),
remove_df=False), df_jk._DFHF))
self.assertTrue(
isinstance(
addons.convert_to_uhf(scf.UHF(mol).density_fit(),
remove_df=False), df_jk._DFHF))
self.assertTrue(
isinstance(
addons.convert_to_ghf(scf.UHF(mol).density_fit(),
remove_df=False), df_jk._DFHF))
#self.assertTrue(isinstance(addons.convert_to_rhf(scf.GHF(mol).density_fit(), remove_df=False),df_jk. _DFHF))
#self.assertTrue(isinstance(addons.convert_to_uhf(scf.GHF(mol).density_fit(), remove_df=False),df_jk. _DFHF))
self.assertTrue(
isinstance(
addons.convert_to_ghf(scf.GHF(mol).density_fit(),
remove_df=False), df_jk._DFHF))
self.assertFalse(
isinstance(
addons.convert_to_rhf(scf.RHF(mol).density_fit(),
out=scf.RHF(mol),
remove_df=False), df_jk._DFHF))
self.assertFalse(
isinstance(
addons.convert_to_uhf(scf.RHF(mol).density_fit(),
out=scf.UHF(mol),
remove_df=False), df_jk._DFHF))
self.assertFalse(
isinstance(
addons.convert_to_ghf(scf.RHF(mol).density_fit(),
out=scf.GHF(mol),
remove_df=False), df_jk._DFHF))
self.assertFalse(
isinstance(
addons.convert_to_rhf(scf.UHF(mol).density_fit(),
out=scf.RHF(mol),
remove_df=False), df_jk._DFHF))
self.assertFalse(
isinstance(
addons.convert_to_uhf(scf.UHF(mol).density_fit(),
out=scf.UHF(mol),
remove_df=False), df_jk._DFHF))
self.assertFalse(
isinstance(
addons.convert_to_ghf(scf.UHF(mol).density_fit(),
out=scf.GHF(mol),
remove_df=False), df_jk._DFHF))
#self.assertFalse(isinstance(addons.convert_to_rhf(scf.GHF(mol).density_fit(), out=scf.RHF(mol), remove_df=False),df_jk. _DFHF))
#self.assertFalse(isinstance(addons.convert_to_uhf(scf.GHF(mol).density_fit(), out=scf.UHF(mol), remove_df=False),df_jk. _DFHF))
self.assertFalse(
isinstance(
addons.convert_to_ghf(scf.GHF(mol).density_fit(),
out=scf.GHF(mol),
remove_df=False), df_jk._DFHF))
self.assertFalse(
isinstance(
addons.convert_to_rhf(scf.RHF(mol).density_fit(),
out=scf.RHF(mol),
remove_df=True), df_jk._DFHF))
self.assertFalse(
isinstance(
addons.convert_to_uhf(scf.RHF(mol).density_fit(),
out=scf.UHF(mol),
remove_df=True), df_jk._DFHF))
self.assertFalse(
isinstance(
addons.convert_to_ghf(scf.RHF(mol).density_fit(),
out=scf.GHF(mol),
remove_df=True), df_jk._DFHF))
self.assertFalse(
isinstance(
addons.convert_to_rhf(scf.UHF(mol).density_fit(),
out=scf.RHF(mol),
remove_df=True), df_jk._DFHF))
self.assertFalse(
isinstance(
addons.convert_to_uhf(scf.UHF(mol).density_fit(),
out=scf.UHF(mol),
remove_df=True), df_jk._DFHF))
self.assertFalse(
isinstance(
addons.convert_to_ghf(scf.UHF(mol).density_fit(),
out=scf.GHF(mol),
remove_df=True), df_jk._DFHF))
#self.assertFalse(isinstance(addons.convert_to_rhf(scf.GHF(mol).density_fit(), out=scf.RHF(mol), remove_df=True),df_jk. _DFHF))
#self.assertFalse(isinstance(addons.convert_to_uhf(scf.GHF(mol).density_fit(), out=scf.UHF(mol), remove_df=True),df_jk. _DFHF))
self.assertFalse(
isinstance(
addons.convert_to_ghf(scf.GHF(mol).density_fit(),
out=scf.GHF(mol),
remove_df=True), df_jk._DFHF))
addons.convert_to_rhf(scf.RHF(mol).x2c().density_fit())
addons.convert_to_uhf(scf.RHF(mol).x2c().density_fit())
addons.convert_to_ghf(scf.RHF(mol).x2c().density_fit())
addons.convert_to_rhf(scf.UHF(mol).x2c().density_fit())
addons.convert_to_uhf(scf.UHF(mol).x2c().density_fit())
addons.convert_to_ghf(scf.UHF(mol).x2c().density_fit())
#addons.convert_to_rhf(scf.GHF(mol).x2c().density_fit())
#addons.convert_to_uhf(scf.GHF(mol).x2c().density_fit())
addons.convert_to_ghf(scf.GHF(mol).x2c().density_fit())
self.assertFalse(
isinstance(
addons.convert_to_rhf(
scf.RHF(mol).x2c().newton().density_fit()),
newton_ah._CIAH_SOSCF))
self.assertFalse(
isinstance(
addons.convert_to_uhf(
scf.RHF(mol).x2c().newton().density_fit()),
newton_ah._CIAH_SOSCF))
self.assertFalse(
isinstance(
addons.convert_to_ghf(
scf.RHF(mol).x2c().newton().density_fit()),
newton_ah._CIAH_SOSCF))
self.assertFalse(
isinstance(
addons.convert_to_rhf(
scf.UHF(mol).x2c().newton().density_fit()),
newton_ah._CIAH_SOSCF))
self.assertFalse(
isinstance(
addons.convert_to_uhf(
scf.UHF(mol).x2c().newton().density_fit()),
newton_ah._CIAH_SOSCF))
self.assertFalse(
isinstance(
addons.convert_to_ghf(
scf.UHF(mol).x2c().newton().density_fit()),
newton_ah._CIAH_SOSCF))
#self.assertFalse(isinstance(addons.convert_to_rhf(scf.GHF(mol).x2c().newton().density_fit()), newton_ah._CIAH_SOSCF))
#self.assertFalse(isinstance(addons.convert_to_uhf(scf.GHF(mol).x2c().newton().density_fit()), newton_ah._CIAH_SOSCF))
self.assertFalse(
isinstance(
addons.convert_to_ghf(
scf.GHF(mol).x2c().newton().density_fit()),
newton_ah._CIAH_SOSCF))
self.assertFalse(
isinstance(
addons.convert_to_rhf(scf.RHF(mol).newton().density_fit()),
df_jk._DFHF))
self.assertFalse(
isinstance(
addons.convert_to_uhf(scf.RHF(mol).newton().density_fit()),
df_jk._DFHF))
self.assertFalse(
isinstance(
addons.convert_to_ghf(scf.RHF(mol).newton().density_fit()),
df_jk._DFHF))
self.assertFalse(
isinstance(
addons.convert_to_rhf(scf.UHF(mol).newton().density_fit()),
df_jk._DFHF))
self.assertFalse(
isinstance(
addons.convert_to_uhf(scf.UHF(mol).newton().density_fit()),
df_jk._DFHF))
self.assertFalse(
isinstance(
addons.convert_to_ghf(scf.UHF(mol).newton().density_fit()),
df_jk._DFHF))
#self.assertFalse(isinstance(addons.convert_to_rhf(scf.GHF(mol).newton().density_fit()), df_jk._DFHF))
#self.assertFalse(isinstance(addons.convert_to_uhf(scf.GHF(mol).newton().density_fit()), df_jk._DFHF))
self.assertFalse(
isinstance(
addons.convert_to_ghf(scf.GHF(mol).newton().density_fit()),
df_jk._DFHF))
self.assertTrue(
isinstance(
addons.convert_to_rhf(scf.RHF(mol).density_fit().newton()),
df_jk._DFHF))
self.assertTrue(
isinstance(
addons.convert_to_uhf(scf.RHF(mol).density_fit().newton()),
df_jk._DFHF))
self.assertTrue(
isinstance(
addons.convert_to_ghf(scf.RHF(mol).density_fit().newton()),
df_jk._DFHF))
self.assertTrue(
isinstance(
addons.convert_to_rhf(scf.UHF(mol).density_fit().newton()),
df_jk._DFHF))
self.assertTrue(
isinstance(
addons.convert_to_uhf(scf.UHF(mol).density_fit().newton()),
df_jk._DFHF))
self.assertTrue(
isinstance(
addons.convert_to_ghf(scf.UHF(mol).density_fit().newton()),
df_jk._DFHF))
#self.assertTrue(isinstance(addons.convert_to_rhf(scf.GHF(mol).density_fit().newton()), df_jk._DFHF))
#self.assertTrue(isinstance(addons.convert_to_uhf(scf.GHF(mol).density_fit().newton()), df_jk._DFHF))
self.assertTrue(
isinstance(
addons.convert_to_ghf(scf.GHF(mol).density_fit().newton()),
df_jk._DFHF))
def test_mcol_mgga_ab_ks(self):
mcol_m06l = dft.GKS(mol).set(xc='m06,', collinear='mcol')
mcol_m06l._numint.spin_samples = 6
mcol_m06l.__dict__.update(scf.chkfile.load(mf_lda.chkfile, 'scf'))
self._check_against_ab_ks_complex(mcol_m06l.TDDFT(), -0.5215225316715016, 1.9444403387002533)
def test_mcol_gga_ab_ks(self):
mcol_b3lyp = dft.GKS(mol).set(xc='b3lyp', collinear='mcol')
mcol_b3lyp._numint.spin_samples = 6
mcol_b3lyp.__dict__.update(scf.chkfile.load(mf_lda.chkfile, 'scf'))
self._check_against_ab_ks_complex(mcol_b3lyp.TDDFT(), -0.49573245956851275, 0.4808293930369838)
def test_col_mgga_ab_ks(self):
mf_m06l = dft.GKS(mol).set(xc='m06l')
mf_m06l.__dict__.update(scf.chkfile.load(mf_lda.chkfile, 'scf'))
self._check_against_ab_ks_real(tdscf.gks.TDDFT(mf_m06l), -0.49217076039995644, 0.14593146495412246)
def test_col_gga_ab_ks(self):
mf_b3lyp = dft.GKS(mol).set(xc='b3lyp')
mf_b3lyp.__dict__.update(scf.chkfile.load(mf_lda.chkfile, 'scf'))
self._check_against_ab_ks_real(mf_b3lyp.TDDFT(), -0.47606715615564554, 0.1771403691719411)
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))
