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Searched refs:energy_nuc (Results 1 – 25 of 67) sorted by relevance

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/dports/science/py-pyscf/pyscf-2.0.1/pyscf/fci/test/
H A Dtest_symm_init_guess.py40 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)
/dports/science/py-pyscf/pyscf-2.0.1/examples/pbc/
H A D22-k_points_mp2.py69 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()
H A D22-k_points_ccsd.py69 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()
H A D41-pbc1d_real_space_sum.py39 def energy_nuc(mol): function
62 enuc = energy_nuc(unit_cell)
108 mf.energy_nuc = lambda *args: enuc
/dports/science/py-pyscf/pyscf-2.0.1/examples/fci/
H A D33-rotate_wfn.py51 ecore=mol.energy_nuc())[1]
71 ecore=mol.energy_nuc())[1]
H A D13-wfn_symmetry.py38 + .5 * numpy.einsum('ij,ji', dm_core, vhf_core) + m.energy_nuc())
/dports/science/py-pyscf/pyscf-2.0.1/pyscf/fci/
H A D__init__.py120 ecore = mol.energy_nuc()
123 ecore = mf.energy_nuc()
/dports/science/py-pyscf/pyscf-2.0.1/pyscf/lib/test/
H A Dtest_linalg_helper.py39 self.assertAlmostEqual(e, -11.579978414933732+mol.energy_nuc(), 9)
/dports/science/py-pyscf/pyscf-2.0.1/pyscf/ci/test/
H A Dtest_ucisd.py95 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()
H A Dtest_gcisd.py155 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()
/dports/science/qmcpack/qmcpack-3.11.0/tests/solids/diamondC_afqmc/pyscf/
H A Dc2_gamma.py31 e0 = cell.energy_nuc() + madelung*cell.nelectron * -.5
/dports/science/py-pyscf/pyscf-2.0.1/pyscf/tools/
H A Dfcidump.py181 nuc = mol.energy_nuc()
210 nuc = mf.energy_nuc()
316 mol.energy_nuc = lambda *args: ctx['ECORE']
/dports/science/py-pyscf/pyscf-2.0.1/examples/ci/
H A D01-density_matrix.py34 E+= mol.energy_nuc()
/dports/science/py-pyscf/pyscf-2.0.1/pyscf/cc/test/
H A Dtest_2e.py56 eci = eci + mol.energy_nuc() - mf.e_tot
H A Dtest_gccsd.py211 e1+= mol.energy_nuc()
251 E_ref = myhf.energy_nuc()
349 e1+= mol.energy_nuc()
424 e1+= mol.energy_nuc()
/dports/science/py-pyscf/pyscf-2.0.1/examples/cc/
H A D01-density_matrix.py34 E+= mol.energy_nuc()
/dports/science/qmcpack/qmcpack-3.11.0/tests/afqmc/Be_sto-3g/pyscf/
H A Dscf.py16 ecore=mol.energy_nuc())
/dports/science/chemps2/CheMPS2-1.8.10/integrals/pyscf/
H A Dexample.py51 TwoRDMenergy = mf.mol.energy_nuc()
H A Ddmrgci.py50 CONST = mf.mol.energy_nuc()
H A Ddebug_4rdm.py61 CONST = mf.mol.energy_nuc()
/dports/science/py-pyscf/pyscf-2.0.1/pyscf/pbc/mp/test/
H A Dtest_dm.py74 e += cell.energy_nuc()
/dports/science/py-pyscf/pyscf-2.0.1/pyscf/qmmm/
H A Ditrf.py162 def energy_nuc(self): member in qmmm_for_scf.QMMM
164 nuc = self.mol.energy_nuc()
/dports/science/py-pyscf/pyscf-2.0.1/pyscf/mp/test/
H A Dtest_gmp2.py91 e1+= mol.energy_nuc()
101 e1+= mol.energy_nuc()
H A Dtest_ump2.py88 e1+= mol.energy_nuc()
121 e1+= mol.energy_nuc()
/dports/science/py-pyscf/pyscf-2.0.1/pyscf/mcscf/
H A Dcasci.py60 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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