def setUpClass(self):
import warnings
warnings.simplefilter('ignore', FutureWarning)
self.m = mol.Molecule(atoms='O 0 0 0; H 0 0 1',
basis='cc-pvdz',
spin=1)
self.uhf = hf.UHF(self.m).run()
self.uhf_df = hf.UHF(self.m, with_df=True).run()
def setUpClass(self):
import warnings
warnings.simplefilter('ignore', FutureWarning)
self.m = mol.Molecule(atoms='O 0 0 0; H 0 0 1; H 0 1 0',
basis='sto-3g')
self.uhf = hf.UHF(self.m).run()
self.uhf_df = hf.UHF(self.m, auxbasis='aug-cc-pvqz-ri',
with_df=True).run()
self.e_mp2 = -0.041913367798116496
def setUpClass(self):
import warnings
warnings.simplefilter('ignore', FutureWarning)
self.m = mol.Molecule(atoms='O 0 0 0; H 0 0 1; H 0 1 0',
basis='cc-pvdz')
self.rhf = hf.RHF(self.m).run()
self.uhf = hf.UHF(self.m).run()
self.rhf_df = hf.RHF(self.m, with_df=True).run()
self.uhf_df = hf.UHF(self.m, with_df=True).run()
self.eri_rhf = self.rhf.eri_mo
self.eri_uhf = self.uhf.eri_mo
self.eri_rhf_df = self.rhf_df.eri_mo
self.eri_uhf_df = self.uhf_df.eri_mo
def setUpClass(self):
import warnings
warnings.simplefilter('ignore', FutureWarning)
self.m = mol.Molecule(atoms='O 0 0 0; H 0 0 1', basis='cc-pvdz', spin=1)
self.uhf = hf.UHF(self.m).run()
self.e_mp2 = -0.15197757655845123
self.e_mp2_scs = -0.1502359064727459
def setUpClass(self):
import warnings
warnings.simplefilter('ignore', FutureWarning)
self.m = mol.Molecule(atoms='O 0 0 0; H 0 0 1; H 0 1 0',
basis='cc-pvdz')
self.rhf = hf.RHF(self.m).run()
self.uhf = hf.UHF(self.m).run()
self.gf = aux.Aux(self.rhf.e,
np.eye(self.rhf.nao),
chempot=self.rhf.chempot)
self.se = aux.build_rmp2(self.rhf.e,
self.rhf.eri_mo,
chempot=self.rhf.chempot)
self.gf_a = aux.Aux(self.uhf.e[0],
np.eye(self.uhf.nao),
chempot=self.uhf.chempot[0])
self.gf_b = aux.Aux(self.uhf.e[1],
np.eye(self.uhf.nao),
chempot=self.uhf.chempot[1])
self.se_a = aux.build_ump2(self.uhf.e,
self.uhf.eri_mo[0],
chempot=self.uhf.chempot)
self.se_b = aux.build_ump2(self.uhf.e[::-1],
self.uhf.eri_mo[1][::-1],
chempot=self.uhf.chempot[::-1])
self.e_rmp2 = -0.20905684700662164
self.e_ump2 = -0.20905685057662993
def setUpClass(self):
import warnings
warnings.simplefilter('ignore', FutureWarning)
self.m = mol.Molecule(atoms='O 0 0 0; H 0 0 1; H 0 1 0',
basis='sto-3g')
self.rhf = hf.RHF(self.m).run()
self.uhf = hf.UHF(self.m).run()
self.e_rmp2 = mp.MP2(self.rhf).run().e_corr
self.e_ump2 = mp.MP2(self.uhf).run().e_corr
def setUpClass(self):
import warnings
warnings.simplefilter('ignore', FutureWarning)
self.m = mol.Molecule(atoms='O 0 0 0; H 0 0 1; H 0 1 0',
basis='cc-pvdz')
self.rhf = hf.RHF(self.m).run()
self.uhf = hf.UHF(self.m).run()
self.e_rmp2 = -0.20905684700662164
self.e_ump2 = -0.20905685057662993
def test_uagf2_df(self):
uhf = hf.UHF(self.m, with_df=True).run()
uagf2 = agf2.UAGF2(uhf, nmom=(1, 1), verbose=False, etol=1e-7)
uagf2.run()
self.assertTrue(uagf2.converged)
self.assertAlmostEqual(uagf2.e_mp2, self.e_mp2, 3)
self.assertAlmostEqual(np.trace(uagf2.rdm1[0]), self.m.nalph, 6)
self.assertAlmostEqual(np.trace(uagf2.rdm1[1]), self.m.nbeta, 6)
self.assertAlmostEqual(uagf2.e_1body, -74.9230493877132 , 3)
self.assertAlmostEqual(uagf2.e_2body, -0.08160143624651722, 3)
self.assertAlmostEqual(uagf2.e_hf, -74.96117113786579 , 3)
self.assertAlmostEqual(uagf2.e_corr, -0.04347968609393149, 3)
self.assertAlmostEqual(uagf2.e_tot, -75.00465082395972 , 3)
def setUpClass(self):
import warnings
warnings.simplefilter('ignore', FutureWarning)
self.m = mol.Molecule(atoms='O 0 0 0; H 0 0 1',
basis='cc-pvdz',
spin=1)
self.uhf = hf.UHF(self.m).run()
self.uhf_df = hf.UHF(self.m, with_df=True).run()
self.eri = self.uhf.eri_mo
self.eri_df = self.uhf_df.eri_mo
self.se = (aux.build_ump2(self.uhf_df.e,
util.einsum('qij,sqkl->sijkl',
self.eri_df[0], self.eri_df),
chempot=self.uhf_df.chempot,
wtol=0),
aux.build_ump2(self.uhf_df.e[::-1],
util.einsum('qij,sqkl->sijkl',
self.eri_df[1],
self.eri_df[::-1]),
chempot=self.uhf.chempot[::-1],
wtol=0))
self.e_mp2 = -0.15197757655845123
self.e_mp2_scs = -0.1502359064727459
def setUpClass(self):
import warnings
warnings.simplefilter('ignore', FutureWarning)
self.m = mol.Molecule(atoms='O 0 0 0; H 0 0 1',
basis='cc-pvdz',
spin=1)
self.uhf = hf.UHF(self.m).run()
self.eri = self.uhf.eri_mo
self.se = (aux.build_ump2(self.uhf.e,
self.eri[0],
chempot=self.uhf.chempot,
wtol=0),
aux.build_ump2(self.uhf.e[::-1],
self.eri[1][::-1],
chempot=self.uhf.chempot[::-1],
wtol=0))
self.e_mp2 = -0.15197757655845123
self.e_mp2_scs = -0.1502359064727459
# Runs some UAGF2 calculations
from auxgf import mol, hf, agf2
from auxgf.util import Timer
timer = Timer()
# Build the Molecule object:
m = mol.Molecule(atoms='H 0 0 0; Be 0 0 1', basis='cc-pvdz', spin=1)
# Build the UHF object:
uhf = hf.UHF(m)
uhf.run()
# Build the AGF2 object and run it for a few different settings:
# Simple UAGF2(1,1) setup without damping:
opts = dict(verbose=False, nmom=(1, 1), damping=0.0)
gf2 = agf2.UAGF2(uhf, **opts)
gf2.run()
print('UAGF2(1,1): converged = %s iterations = %d E(corr) = %.12f' %
(gf2.converged, gf2.iteration, gf2.e_corr))
# Tighten the Fock loop and increase to UAGF2(2,2):
opts.update(
dict(nmom=(2, 2),
dtol=1e-10,
diis_space=10,
fock_maxiter=100,
fock_maxruns=25))
gf2 = agf2.UAGF2(uhf, **opts)
gf2.run()
def setUpClass(self):
import warnings
warnings.simplefilter('ignore', FutureWarning)
self.m = mol.Molecule(atoms='O 0 0 0; H 0 0 1; H 0 1 0', basis='cc-pvdz')
self.rhf = hf.RHF(self.m).run(conv_tol=1e-14)
self.uhf = hf.UHF(self.m).run(conv_tol=1e-14)
