/dports/science/py-pyscf/pyscf-2.0.1/pyscf/fci/test/ |
H A D | test_symm_init_guess.py | 40 self.assertAlmostEqual(e[0], -19.286003160337+mol.energy_nuc(), 9) 41 self.assertAlmostEqual(e[1], -18.812177419921+mol.energy_nuc(), 9) 42 self.assertAlmostEqual(e[2], -18.786684534678+mol.energy_nuc(), 9) 52 self.assertAlmostEqual(e[0], -19.303845373762+mol.energy_nuc(), 9) 53 self.assertAlmostEqual(e[1], -19.286003160337+mol.energy_nuc(), 9)
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/dports/science/py-pyscf/pyscf-2.0.1/examples/pbc/ |
H A D | 22-k_points_mp2.py | 69 e_tot = numpy.einsum('ij,ji', h1, dm1) + numpy.einsum('ijkl,jilk', eri_mo, dm2)*.5 + mf.energy_nuc() 89 numpy.einsum('ijkl,jilk', eri_bb, dm2bb)*.5 + mf.energy_nuc()) 106 e_tot = numpy.einsum('ij,ji', h1, dm1) + numpy.einsum('ijkl,jilk', eri_mo, dm2)*.5 + mf.energy_nuc()
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H A D | 22-k_points_ccsd.py | 69 e_tot = numpy.einsum('ij,ji', h1, dm1) + numpy.einsum('ijkl,jilk', eri_mo, dm2)*.5 + mf.energy_nuc() 89 numpy.einsum('ijkl,jilk', eri_bb, dm2bb)*.5 + mf.energy_nuc()) 106 e_tot = numpy.einsum('ij,ji', h1, dm1) + numpy.einsum('ijkl,jilk', eri_mo, dm2)*.5 + mf.energy_nuc()
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H A D | 41-pbc1d_real_space_sum.py | 39 def energy_nuc(mol): function 62 enuc = energy_nuc(unit_cell) 108 mf.energy_nuc = lambda *args: enuc
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/dports/science/py-pyscf/pyscf-2.0.1/examples/fci/ |
H A D | 33-rotate_wfn.py | 51 ecore=mol.energy_nuc())[1] 71 ecore=mol.energy_nuc())[1]
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H A D | 13-wfn_symmetry.py | 38 + .5 * numpy.einsum('ij,ji', dm_core, vhf_core) + m.energy_nuc())
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/dports/science/py-pyscf/pyscf-2.0.1/pyscf/fci/ |
H A D | __init__.py | 120 ecore = mol.energy_nuc() 123 ecore = mf.energy_nuc()
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/dports/science/py-pyscf/pyscf-2.0.1/pyscf/lib/test/ |
H A D | test_linalg_helper.py | 39 self.assertAlmostEqual(e, -11.579978414933732+mol.energy_nuc(), 9)
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/dports/science/py-pyscf/pyscf-2.0.1/pyscf/ci/test/ |
H A D | test_ucisd.py | 95 self.assertAlmostEqual(mf.e_tot+ecisd, efci+mol.energy_nuc(), 9) 120 ehf0 = mf.e_tot - mol.energy_nuc() 165 self.assertTrue(myci.e_tot-mol.energy_nuc() - efci < 0.002) 214 e2 += mol.energy_nuc()
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H A D | test_gcisd.py | 155 ehf0 = mf.e_tot - mol.energy_nuc() 167 self.assertAlmostEqual(myci.e_tot-mol.energy_nuc(), efci, 9) 195 ehf0 = mf.e_tot - mol.energy_nuc() 243 self.assertTrue(myci.e_tot-mol.energy_nuc() - efci < 0.002) 274 e2 += mol.energy_nuc() 414 e1+= mol.energy_nuc() 484 e1+= mol.energy_nuc()
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/dports/science/qmcpack/qmcpack-3.11.0/tests/solids/diamondC_afqmc/pyscf/ |
H A D | c2_gamma.py | 31 e0 = cell.energy_nuc() + madelung*cell.nelectron * -.5
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/dports/science/py-pyscf/pyscf-2.0.1/pyscf/tools/ |
H A D | fcidump.py | 181 nuc = mol.energy_nuc() 210 nuc = mf.energy_nuc() 316 mol.energy_nuc = lambda *args: ctx['ECORE']
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/dports/science/py-pyscf/pyscf-2.0.1/examples/ci/ |
H A D | 01-density_matrix.py | 34 E+= mol.energy_nuc()
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/dports/science/py-pyscf/pyscf-2.0.1/pyscf/cc/test/ |
H A D | test_2e.py | 56 eci = eci + mol.energy_nuc() - mf.e_tot
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H A D | test_gccsd.py | 211 e1+= mol.energy_nuc() 251 E_ref = myhf.energy_nuc() 349 e1+= mol.energy_nuc() 424 e1+= mol.energy_nuc()
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/dports/science/py-pyscf/pyscf-2.0.1/examples/cc/ |
H A D | 01-density_matrix.py | 34 E+= mol.energy_nuc()
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/dports/science/qmcpack/qmcpack-3.11.0/tests/afqmc/Be_sto-3g/pyscf/ |
H A D | scf.py | 16 ecore=mol.energy_nuc())
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/dports/science/chemps2/CheMPS2-1.8.10/integrals/pyscf/ |
H A D | example.py | 51 TwoRDMenergy = mf.mol.energy_nuc()
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H A D | dmrgci.py | 50 CONST = mf.mol.energy_nuc()
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H A D | debug_4rdm.py | 61 CONST = mf.mol.energy_nuc()
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/dports/science/py-pyscf/pyscf-2.0.1/pyscf/pbc/mp/test/ |
H A D | test_dm.py | 74 e += cell.energy_nuc()
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/dports/science/py-pyscf/pyscf-2.0.1/pyscf/qmmm/ |
H A D | itrf.py | 162 def energy_nuc(self): member in qmmm_for_scf.QMMM 164 nuc = self.mol.energy_nuc()
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/dports/science/py-pyscf/pyscf-2.0.1/pyscf/mp/test/ |
H A D | test_gmp2.py | 91 e1+= mol.energy_nuc() 101 e1+= mol.energy_nuc()
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H A D | test_ump2.py | 88 e1+= mol.energy_nuc() 121 e1+= mol.energy_nuc()
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/dports/science/py-pyscf/pyscf-2.0.1/pyscf/mcscf/ |
H A D | casci.py | 60 energy_core = casci.energy_nuc() 339 ecore = mc.energy_nuc() 820 def energy_nuc(self): 821 return self._scf.energy_nuc()
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