/dports/science/py-pyscf/pyscf-2.0.1/pyscf/mcscf/test/ |
H A D | test_n2_df.py | 120 mc = mcscf.CASCI(m.density_fit('weigend'), 4, 4) 134 mc = mcscf.DFCASCI(m.density_fit('weigend'), 4, 4) 145 mc = mcscf.CASCI(mf.density_fit('weigend'), 4, 4) 161 mf = scf.density_fit(msym, auxbasis='weigend') 181 mf = scf.density_fit(scf.RHF(molsym)) 197 …self.assertTrue(isinstance(mcscf.CASCI(mf.density_fit().newton().density_fit(), 2, 2), df._DFCASSC… 204 …self.assertTrue(isinstance(mcscf.CASSCF(mf.density_fit().newton().density_fit(), 2, 2), df._DFCASS… 211 …self.assertTrue(isinstance(mcscf.DFCASCI(mf.density_fit().newton().density_fit(), 2, 2), df._DFCAS… 218 …self.assertTrue(isinstance(mcscf.DFCASSCF(mf.density_fit().newton().density_fit(), 2, 2), df._DFCA… 225 …self.assertTrue(isinstance(mcscf.CASCI(msym.density_fit().newton().density_fit(), 2, 2), df._DFCAS… [all …]
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H A D | test_bz_df.py | 62 mc = mcscf.CASSCF(mf, 4, 4).density_fit(auxbasis='weigend') 67 mf1 = mf.density_fit(auxbasis='weigend') 68 mc = mcscf.CASSCF(mf1, 4, 4).density_fit(auxbasis='weigend') 89 mc = mcscf.CASSCF(mf, 4, 4).density_fit(auxbasis='weigend') 94 mf1 = mf.density_fit(auxbasis='weigend') 95 mc = mcscf.CASSCF(mf1, 4, 4).density_fit(auxbasis='weigend')
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/dports/science/py-pyscf/pyscf-2.0.1/examples/scf/ |
H A D | 23-decorate_scf.py | 46 mf = scf.density_fit(scf.sfx2c1e(scf.RHF(mol))) 47 mf = scf.RHF(mol).x2c().density_fit() # Stream style 55 mf = scf.sfx2c1e(scf.density_fit(scf.RHF(mol))) 56 mf = scf.RHF(mol).density_fit().x2c() # Stream style 85 mf = scf.density_fit(scf.newton(scf.RHF(mol))) 86 mf = scf.RHF(mol).newton().density_fit() 95 mf = scf.newton(scf.density_fit(scf.RHF(mol))) 96 mf = scf.RHF(mol).density_fit().newton() 108 mf = scf.density_fit(scf.newton(scf.density_fit(scf.RHF(mol))), 'ahlrichs') 109 mf = scf.RHF(mol).density_fit().newton().density_fit(auxbasis='ahlrichs')
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H A D | 20-density_fitting.py | 36 mf = scf.density_fit(scf.RHF(mol)) 43 mf = scf.RHF(mol).density_fit() 55 mf = scf.UKS(mol).density_fit()
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/dports/science/py-pyscf/pyscf-2.0.1/examples/dft/ |
H A D | 23-decorate_scf.py | 46 mf = scf.density_fit(scf.sfx2c1e(scf.RHF(mol))) 47 mf = scf.RHF(mol).x2c().density_fit() # Stream style 55 mf = scf.sfx2c1e(scf.density_fit(scf.RHF(mol))) 56 mf = scf.RHF(mol).density_fit().x2c() # Stream style 85 mf = scf.density_fit(scf.newton(scf.RHF(mol))) 86 mf = scf.RHF(mol).newton().density_fit() 95 mf = scf.newton(scf.density_fit(scf.RHF(mol))) 96 mf = scf.RHF(mol).density_fit().newton() 108 mf = scf.density_fit(scf.newton(scf.density_fit(scf.RHF(mol))), 'ahlrichs') 109 mf = scf.RHF(mol).density_fit().newton().density_fit(auxbasis='ahlrichs')
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H A D | 20-density_fitting.py | 36 mf = scf.density_fit(scf.RHF(mol)) 43 mf = scf.RHF(mol).density_fit() 55 mf = scf.UKS(mol).density_fit()
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/dports/science/py-pyscf/pyscf-2.0.1/pyscf/scf/test/ |
H A D | test_addons.py | 350 addons.convert_to_rhf(scf.RHF(mol).x2c().density_fit()) 351 addons.convert_to_uhf(scf.RHF(mol).x2c().density_fit()) 352 addons.convert_to_ghf(scf.RHF(mol).x2c().density_fit()) 353 addons.convert_to_rhf(scf.UHF(mol).x2c().density_fit()) 354 addons.convert_to_uhf(scf.UHF(mol).x2c().density_fit()) 355 addons.convert_to_ghf(scf.UHF(mol).x2c().density_fit()) 358 addons.convert_to_ghf(scf.GHF(mol).x2c().density_fit()) 380 …self.assertTrue(isinstance(addons.convert_to_rhf(scf.RHF(mol).density_fit().newton()), df_jk._DFHF… 381 …self.assertTrue(isinstance(addons.convert_to_uhf(scf.RHF(mol).density_fit().newton()), df_jk._DFHF… 382 …self.assertTrue(isinstance(addons.convert_to_ghf(scf.RHF(mol).density_fit().newton()), df_jk._DFHF… [all …]
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/dports/science/py-pyscf/pyscf-2.0.1/pyscf/pbc/scf/test/ |
H A D | test_addons.py | 134 pscf.addons.convert_to_rhf(pscf.RHF(cell1).density_fit()) 135 pscf.addons.convert_to_uhf(pscf.RHF(cell1).density_fit()) 136 pscf.addons.convert_to_ghf(pscf.RHF(cell1).density_fit()) 137 pscf.addons.convert_to_rhf(pscf.ROHF(cell1).density_fit()) 138 pscf.addons.convert_to_uhf(pscf.ROHF(cell1).density_fit()) 139 pscf.addons.convert_to_ghf(pscf.ROHF(cell1).density_fit()) 140 pscf.addons.convert_to_rhf(pscf.UHF(cell1).density_fit()) 141 pscf.addons.convert_to_uhf(pscf.UHF(cell1).density_fit()) 142 pscf.addons.convert_to_ghf(pscf.UHF(cell1).density_fit()) 145 pscf.addons.convert_to_ghf(pscf.GHF(cell1).density_fit()) [all …]
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/dports/science/py-pyscf/pyscf-2.0.1/pyscf/df/test/ |
H A D | test_df_jk.py | 56 mf = scf.density_fit(scf.RHF(mol), auxbasis='weigend') 61 mf = scf.density_fit(scf.UHF(mol), auxbasis='weigend') 67 mf = scf.density_fit(scf.UHF(pmol), auxbasis='weigend') 81 mf = scf.density_fit(scf.DHF(pmol), auxbasis='weigend') 106 mf = scf.density_fit(scf.RHF(mol), auxbasis='weigend') 126 mf = scf.density_fit(scf.UHF(mol), auxbasis='weigend') 144 mf = scf.RHF(mol).density_fit(auxbasis='weigend') 176 mf = scf.RHF(mol).density_fit() 178 mf = mf.density_fit() 181 mf = mf.newton().density_fit(auxbasis='sto3g') [all …]
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/dports/science/py-pyscf/pyscf-2.0.1/examples/df/ |
H A D | 01-auxbasis.py | 21 mf = scf.RHF(mol).density_fit() 32 mf = scf.RHF(mol).density_fit(auxbasis=auxbasis) 40 mf = scf.RHF(mol).density_fit(auxbasis='weigend') 47 mf = scf.RHF(mol).density_fit() 54 mf = scf.RHF(mol).density_fit() 64 mf = scf.RHF(mol).density_fit()
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H A D | 40-precompute_df_integrals.py | 29 mf = scf.RHF(mol).density_fit(auxbasis='weigend') 40 mf = scf.RHF(mol).density_fit() 50 mf = scf.RHF(mol).density_fit() 77 mf = pdft.RKS(cell).density_fit(auxbasis='ahlrichs')
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H A D | 00-with_df.py | 26 mf = df.density_fit(scf.RHF(mol), auxbasis='weigend') 33 mf = scf.RHF(mol).density_fit(auxbasis='weigend') 62 mf = pdft.KRKS(cell, kpts=kpts).density_fit(auxbasis='ahlrichs')
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H A D | 11-get_j_io_free.py | 34 mf = dft.RKS(mol).density_fit() 46 mf = dft.RKS(mol).density_fit()
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/dports/science/py-pyscf/pyscf-2.0.1/examples/pbc/ |
H A D | 11-gamma_point_all_electron_scf.py | 33 mf = scf.RHF(cell).density_fit() 47 mf = scf.RHF(cell).density_fit(auxbasis=auxbasis) 54 mf = dft.RKS(cell).density_fit(auxbasis='weigend') 66 mf = dft.RKS(cell).density_fit(auxbasis='weigend') 72 mf = dft.RKS(cell).density_fit()
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H A D | 35-gaussian_density_fit.py | 35 mf = scf.RHF(cell).density_fit() 46 mf = scf.RHF(cell).density_fit(auxbasis=auxbasis) 56 mf = scf.RHF(cell).density_fit(auxbasis=auxbasis) 80 mf = scf.RHF(cell).density_fit(auxbasis=auxbasis) 94 mf = scf.KRHF(cell, cell.make_kpts([2,2,2])).density_fit(auxbasis=auxbasis)
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H A D | 34-pm_localization.py | 25 mf = scf.RHF(cell).density_fit().run() 30 kmf = scf.KRHF(cell, abs_kpts).density_fit().run()
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H A D | 21-k_points_all_electron_scf.py | 45 kmf = dft.KRKS(cell, kpts).density_fit(auxbasis='weigend') 60 mf = scf.KRHF(cell, kpts).density_fit()
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/dports/science/py-pyscf/pyscf-2.0.1/examples/adc/ |
H A D | 06-dfadc.py | 20 myadc = adc.ADC(mf).density_fit('aug-cc-pvdz-ri') 25 mf = scf.RHF(mol).density_fit().run() 31 mf = scf.RHF(mol).density_fit('aug-cc-pvdz-jkfit').run() 32 myadc = adc.ADC(mf).density_fit('aug-cc-pvdz-ri') 38 mf = scf.RHF(mol).density_fit('aug-cc-pvdz-jkfit').run()
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/dports/science/py-pyscf/pyscf-2.0.1/pyscf/cc/test/ |
H A D | test_h2o.py | 171 self.assertTrue(isinstance(cc.CCSD(mf.density_fit()), dfccsd.RCCSD)) 173 self.assertTrue(isinstance(cc.CCSD(mf.density_fit().newton()), dfccsd.RCCSD)) 174 self.assertTrue(isinstance(cc.CCSD(mf.newton().density_fit()), ccsd.CCSD)) 175 self.assertTrue(not isinstance(cc.CCSD(mf.newton().density_fit()), dfccsd.RCCSD)) 176 self.assertTrue(isinstance(cc.CCSD(mf.density_fit().newton().density_fit()), dfccsd.RCCSD)) 182 self.assertTrue(isinstance(cc.UCCSD(mf.newton().density_fit()), uccsd.UCCSD)) 192 self.assertTrue(isinstance(cc.CCSD(umf.newton().density_fit()), uccsd.UCCSD))
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/dports/science/py-pyscf/pyscf-2.0.1/pyscf/mcscf/ |
H A D | __init__.py | 275 mf = scf.RHF(mf_or_mol).density_fit() 286 return df.density_fit(mc, auxbasis) 292 mf = scf.RHF(mf_or_mol).density_fit() 303 return df.density_fit(mc, auxbasis) 307 def density_fit(mc, auxbasis=None, with_df=None): 308 return mc.density_fit(auxbasis, with_df)
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/dports/science/py-pyscf/pyscf-2.0.1/pyscf/adc/test/test_radc/ |
H A D | test_dfadc_N2.py | 34 mf = scf.RHF(mol).density_fit(auxbasis='cc-pvdz-jkfit') 37 myadc = adc.ADC(mf).density_fit(auxbasis='cc-pvdz-ri') 60 myadc = adc.ADC(mf).density_fit(auxbasis='cc-pvdz-ri') 100 myadc = adc.ADC(mf).density_fit(auxbasis='cc-pvdz-ri')
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/dports/science/py-pyscf/pyscf-2.0.1/pyscf/df/ |
H A D | __init__.py | 42 def density_fit(obj, *args, **kwargs): function 45 return obj.density_fit(*args, **kwargs)
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/dports/science/py-pyscf/pyscf-2.0.1/pyscf/pbc/dft/test/ |
H A D | test_rks.py | 134 mf = pbcdft.RKS(cell).density_fit() 149 mf = pbcdft.RKS(cell).density_fit() 186 mf = pbcdft.RKS(cell).density_fit() 194 mf1 = mol.RKS().density_fit()
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/dports/science/py-pyscf/pyscf-2.0.1/pyscf/pbc/tdscf/test/ |
H A D | test_krhf_slow_supercell.py | 38 cls.model_krhf = model_krhf = KRHF(cell).density_fit() 109 cls.model_rhf = model_rhf = RHF(cell, k).density_fit() 114 cls.model_krhf = model_krhf = KRHF(cell, k).density_fit() 193 cls.model_rhf = model_rhf = RHF(super_cell(cell, [cls.k, 1, 1]), kpt=k[0]).density_fit() 198 cls.model_krhf = model_krhf = KRHF(cell, k).density_fit() 293 cls.model_krhf = model_krhf = KRHF(cell, k).density_fit()
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/dports/science/py-pyscf/pyscf-2.0.1/examples/mcscf/ |
H A D | 41-mcscf_custom_df_hamiltonian.py | 23 mf = scf.density_fit(scf.RHF(mol)) 40 mf = scf.density_fit(scf.RHF(mol))
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