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/dports/science/py-pyscf/pyscf-2.0.1/pyscf/mcscf/test/
H A Dtest_n2_df.py120 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 …]
H A Dtest_bz_df.py62 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')
/dports/science/py-pyscf/pyscf-2.0.1/examples/scf/
H A D23-decorate_scf.py46 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')
H A D20-density_fitting.py36 mf = scf.density_fit(scf.RHF(mol))
43 mf = scf.RHF(mol).density_fit()
55 mf = scf.UKS(mol).density_fit()
/dports/science/py-pyscf/pyscf-2.0.1/examples/dft/
H A D23-decorate_scf.py46 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')
H A D20-density_fitting.py36 mf = scf.density_fit(scf.RHF(mol))
43 mf = scf.RHF(mol).density_fit()
55 mf = scf.UKS(mol).density_fit()
/dports/science/py-pyscf/pyscf-2.0.1/pyscf/scf/test/
H A Dtest_addons.py350 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 …]
/dports/science/py-pyscf/pyscf-2.0.1/pyscf/pbc/scf/test/
H A Dtest_addons.py134 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 …]
/dports/science/py-pyscf/pyscf-2.0.1/pyscf/df/test/
H A Dtest_df_jk.py56 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 …]
/dports/science/py-pyscf/pyscf-2.0.1/examples/df/
H A D01-auxbasis.py21 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()
H A D40-precompute_df_integrals.py29 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')
H A D00-with_df.py26 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')
H A D11-get_j_io_free.py34 mf = dft.RKS(mol).density_fit()
46 mf = dft.RKS(mol).density_fit()
/dports/science/py-pyscf/pyscf-2.0.1/examples/pbc/
H A D11-gamma_point_all_electron_scf.py33 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()
H A D35-gaussian_density_fit.py35 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)
H A D34-pm_localization.py25 mf = scf.RHF(cell).density_fit().run()
30 kmf = scf.KRHF(cell, abs_kpts).density_fit().run()
H A D21-k_points_all_electron_scf.py45 kmf = dft.KRKS(cell, kpts).density_fit(auxbasis='weigend')
60 mf = scf.KRHF(cell, kpts).density_fit()
/dports/science/py-pyscf/pyscf-2.0.1/examples/adc/
H A D06-dfadc.py20 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()
/dports/science/py-pyscf/pyscf-2.0.1/pyscf/cc/test/
H A Dtest_h2o.py171 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))
/dports/science/py-pyscf/pyscf-2.0.1/pyscf/mcscf/
H A D__init__.py275 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)
/dports/science/py-pyscf/pyscf-2.0.1/pyscf/adc/test/test_radc/
H A Dtest_dfadc_N2.py34 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')
/dports/science/py-pyscf/pyscf-2.0.1/pyscf/df/
H A D__init__.py42 def density_fit(obj, *args, **kwargs): function
45 return obj.density_fit(*args, **kwargs)
/dports/science/py-pyscf/pyscf-2.0.1/pyscf/pbc/dft/test/
H A Dtest_rks.py134 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()
/dports/science/py-pyscf/pyscf-2.0.1/pyscf/pbc/tdscf/test/
H A Dtest_krhf_slow_supercell.py38 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()
/dports/science/py-pyscf/pyscf-2.0.1/examples/mcscf/
H A D41-mcscf_custom_df_hamiltonian.py23 mf = scf.density_fit(scf.RHF(mol))
40 mf = scf.density_fit(scf.RHF(mol))

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