| /dports/science/py-pyscf/pyscf-2.0.1/pyscf/pbc/grad/ |
| H A D | krhf.py | 362 e_tot = mf_scanner(cell)
371 return e_tot, de
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| /dports/science/py-pyscf/pyscf-2.0.1/pyscf/tdscf/test/ |
| H A D | test_tdrks.py | 271 self.assertAlmostEqual(lib.fp(td_hf.e_tot-mf.e_tot), 0.41508325757603637, 6)
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| /dports/science/py-pyscf/pyscf-2.0.1/pyscf/cc/test/ |
| H A D | test_h2o.py | 156 self.assertAlmostEqual(e1, mcc.e_tot, 7)
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| H A D | test_rccsd.py | 62 self.assertAlmostEqual(mycc.e_tot, -76.119346385357446, 7)
67 self.assertAlmostEqual(mycc1.e_tot, -76.119348934346789, 7)
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| H A D | test_uccsd.py | 292 self.assertAlmostEqual(e1, mycc.e_tot, 7)
304 self.assertAlmostEqual(e1, mycc.e_tot, 7)
320 ehf0 = mf.e_tot - mol.energy_nuc()
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| /dports/science/py-pyscf/pyscf-2.0.1/pyscf/cc/ |
| H A D | ccsd_t_rdm_slow.py | 171 print(e3ref, e3-(mf.e_tot+ecc))
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| H A D | gccsd_rdm.py | 292 print(e1 - mycc.e_tot)
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| H A D | gccsd_t_rdm.py | 200 e3ref = mycc.e_tot + mycc.ccsd_t()
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| H A D | ccsd.py | 815 return self.e_tot
946 def e_tot(self): member in CCSD
947 return (self.e_hf or self._scf.e_tot) + self.e_corr
1049 self.e_hf = self._scf.e_tot
1065 self.__class__.__name__, self.e_tot, self.e_corr)
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| H A D | rccsd_lambda.py | 289 print(e1+e2+mol.energy_nuc() - mf.e_tot - ecc)
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| H A D | uccsd_rdm.py | 665 print(e1 - mycc.e_tot)
681 ehf0 = mf.e_tot - mol.energy_nuc()
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| /dports/textproc/p5-xmltv/xmltv-0.5.70/lib/ |
| H A D | Augment.pm | 3654 …my $e_tot = $_prog->{'episode_total'} if defined $_prog->{'episode_total'} && $_prog->{'episode_t…
3675 $episode_ns .= '/'.$e_tot if (defined $e_tot && $e_tot ne '');
|
| /dports/science/py-pyscf/pyscf-2.0.1/pyscf/scf/test/ |
| H A D | test_h2o.py | 273 e_tot = 0
407 self.assertAlmostEqual(mf.e_tot, -75.983948497843272, 9)
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| H A D | test_stability.py | 220 self.assertAlmostEqual(mf1.e_tot, -149.6097443357186, 8)
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| /dports/science/py-pyscf/pyscf-2.0.1/pyscf/mp/ |
| H A D | dfmp2_native.py | 50 self.e_scf = mf.e_tot
117 def e_tot(self): member in DFRMP2
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| H A D | mp2f12_slow.py | 208 print('e_tot', e+mf.e_tot)
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| H A D | ump2.py | 478 self.e_hf = mp._scf.e_tot
728 print(e1 - pt.e_tot)
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| /dports/science/py-pyscf/pyscf-2.0.1/pyscf/pbc/scf/ |
| H A D | khf.py | 443 e_tot = self.kernel(dm0=dm0, **kwargs)
444 return e_tot
|
| /dports/science/py-pyscf/pyscf-2.0.1/pyscf/mcscf/test/ |
| H A D | test_n2_df.py | 187 self.assertAlmostEqual(mc.e_tot, -108.98010545803884, 7)
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| /dports/science/py-pyscf/pyscf-2.0.1/pyscf/scf/ |
| H A D | ghf_symm.py | 254 chkfile.dump_scf(self.mol, self.chkfile, self.e_tot, self.mo_energy,
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| H A D | addons.py | 971 mf.e_tot = mf1.e_tot
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| /dports/science/py-pyscf/pyscf-2.0.1/pyscf/hessian/ |
| H A D | thermo.py | 151 E0 = model.e_tot
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| /dports/science/py-pyscf/pyscf-2.0.1/pyscf/grad/ |
| H A D | mp2.py | 231 return mp_scanner.e_tot, de
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| /dports/science/py-pyscf/pyscf-2.0.1/pyscf/pbc/df/test/ |
| H A D | test_fft.py | 857 self.assertAlmostEqual(mc.e_tot, ehf, 9)
860 self.assertAlmostEqual(mc.e_tot, ehf, 9)
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| /dports/science/py-pyscf/pyscf-2.0.1/pyscf/tdscf/ |
| H A D | rhf.py | 670 def e_tot(self): member in TDMixin
672 return self._scf.e_tot + self.e
|