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.rhf_df = hf.RHF(self.m, auxbasis='aug-cc-pvqz-ri', with_df=True).run() self.e_mp2 = -0.041920665444464156
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.e_mp2 = -0.04191336686656655
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()
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', 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.e_mp2 = -0.20905684700662164 self.e_mp2_scs = -0.20503556854447708
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 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.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.gf2 = agf2.RAGF2(self.rhf, nmom=(2, 3), verbose=False, maxiter=3).run() self.se = self.gf2.se self.fock = self.gf2.get_fock()
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
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
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
# 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()
# Runs some SCS-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; Li 0 0 1.64', basis='cc-pvdz') # Build the UHF object: uhf = hf.UHF(m) uhf.run() # Build the AGF2 object and run it with SCS scaling factors opts = dict(verbose=False, nmom=(4,4), damping=0.0, os_factor=6/5, ss_factor=1/3) gf2 = agf2.UAGF2(uhf, **opts) gf2.run() print('SCS-UAGF2(4,4): converged = %s iterations = %d E(corr) = %.12f' % (gf2.converged, gf2.iteration, gf2.e_corr)) print('time elapsed: %d min %.4f s' % (timer.total() // 60, timer.total() % 60))
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')
def setUpClass(self): import warnings self.m = mol.Molecule(atoms='O 0 0 0; H 0 0 1; H 0 1 0', basis='cc-pvdz')
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)