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.fock = self.rhf.fock_mo
self.se = aux.build_rmp2(self.rhf.e, self.rhf.eri_mo, chempot=self.rhf.chempot) #FIXME remove test dependency?
self.imfq = grids.ImFqGrid(2**5, beta=2**3)
def build(self):
eri = self.eri
chempot = self.chempot
self.se = aux.build_rmp2(self.hf.e,
self.eri,
chempot=chempot,
**self.options['_build'])
log.write('naux (build) = %d\n' % self.naux, self.verbose)
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.se = aux.build_rmp2(self.rhf.e,
self.rhf.eri_mo,
chempot=self.rhf.chempot)
self.fock = self.rhf.fock_mo
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.se = aux.build_rmp2(self.rhf.e,
self.rhf.eri_mo,
chempot=self.rhf.chempot)
self.imfq = grids.ImFqGrid(2**5, beta=2**3)
self.refq = grids.ReFqGrid(2**5, minpt=-5, maxpt=5, eta=0.01)
self.imqd = grids.ImFqQuad(2**5, beta=2**3, lamb=0.01)
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.se = aux.build_rmp2(self.rhf.e,
self.rhf.eri_mo,
chempot=self.rhf.chempot)
self.fock = self.rhf.fock_mo
self.se = self.se.se_compress(self.fock, nmom=10)
self.w, self.v = self.se.eig(self.fock)
self.gf = self.se.new(self.w, self.v[:self.rhf.nao])
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.rhf_df = hf.RHF(self.m, with_df=True).run()
self.eri = self.rhf.eri_mo
self.eri_df = self.rhf_df.eri_mo
self.se = aux.build_rmp2(self.rhf_df.e,
util.einsum('qij,qkl->ijkl', self.eri_df,
self.eri_df),
chempot=self.rhf_df.chempot,
wtol=0)
self.e_mp2 = -0.20905684700662164
self.e_mp2_scs = -0.20503556854447708
# Build the Molecule object:
m = mol.Molecule(atoms='H 0 0 0; Li 0 0 1.64', basis='cc-pvdz')
# Build the RHF object:
rhf = hf.RHF(m)
rhf.run()
# Build some MO quantities:
e_mo = rhf.e
eri_mo = rhf.eri_mo
fock_mo = rhf.fock_mo
chempot = rhf.chempot
# We can build the auxiliaries via the MO energies and MO integrals:
se_rmp2_a = aux.build_rmp2(e_mo, eri_mo, chempot=chempot)
# We can also do this by iterating (once) an empty auxiliary space:
s0 = aux.Aux(np.zeros(0), np.zeros((rhf.nao, 0)), chempot=chempot)
se_rmp2_b = aux.build_rmp2_iter(s0, fock_mo, eri_mo)
# In the above, chempot is inherited from s0
# Calculate the MP2 energies and compare them to canonical MP2:
e_mp2_a = aux.energy_mp2(rhf.e, se_rmp2_a)
e_mp2_b = aux.energy_mp2(rhf.e, se_rmp2_b)
e_mp2_c = mp.MP2(rhf).run().e_corr
print('a) E(mp2) = %.12f' % e_mp2_a)
print('b) E(mp2) = %.12f' % e_mp2_b)
print('c) E(mp2) = %.12f' % e_mp2_c)
# a) and c) should be exact, because they use the same eigenvalue and eigenvectors