Lines Matching refs:density_fit

81         mc = mcscf.density_fit(mcscf.CASSCF(m, 4, 4), auxbasis='weigend')
120         mc = mcscf.CASCI(m.density_fit('weigend'), 4, 4)
127         mc = mcscf.CASCI(msym.density_fit('weigend'), 4, 4)
134         mc = mcscf.DFCASCI(m.density_fit('weigend'), 4, 4)
139         mc = mcscf.DFCASCI(msym.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))
193         self.assertTrue(isinstance(mcscf.CASCI(mf.density_fit(), 2, 2), df._DFCASSCF))
195         self.assertTrue(isinstance(mcscf.CASCI(mf.density_fit().newton(), 2, 2), df._DFCASSCF))
196         self.assertTrue(isinstance(mcscf.CASCI(mf.newton().density_fit(), 2, 2), mcscf.casci.CASCI))
197 …self.assertTrue(isinstance(mcscf.CASCI(mf.density_fit().newton().density_fit(), 2, 2), df._DFCASSC…
200         self.assertTrue(isinstance(mcscf.CASSCF(mf.density_fit(), 2, 2), df._DFCASSCF))
202         self.assertTrue(isinstance(mcscf.CASSCF(mf.density_fit().newton(), 2, 2), df._DFCASSCF))
203 …   self.assertTrue(isinstance(mcscf.CASSCF(mf.newton().density_fit(), 2, 2), mcscf.mc1step.CASSCF))
204 …self.assertTrue(isinstance(mcscf.CASSCF(mf.density_fit().newton().density_fit(), 2, 2), df._DFCASS…
207         self.assertTrue(isinstance(mcscf.DFCASCI(mf.density_fit(), 2, 2), df._DFCASSCF))
209         self.assertTrue(isinstance(mcscf.DFCASCI(mf.density_fit().newton(), 2, 2), df._DFCASSCF))
210         self.assertTrue(isinstance(mcscf.DFCASCI(mf.newton().density_fit(), 2, 2), df._DFCASSCF))
211 …self.assertTrue(isinstance(mcscf.DFCASCI(mf.density_fit().newton().density_fit(), 2, 2), df._DFCAS…
214         self.assertTrue(isinstance(mcscf.DFCASSCF(mf.density_fit(), 2, 2), df._DFCASSCF))
216         self.assertTrue(isinstance(mcscf.DFCASSCF(mf.density_fit().newton(), 2, 2), df._DFCASSCF))
217         self.assertTrue(isinstance(mcscf.DFCASSCF(mf.newton().density_fit(), 2, 2), df._DFCASSCF))
218 …self.assertTrue(isinstance(mcscf.DFCASSCF(mf.density_fit().newton().density_fit(), 2, 2), df._DFCA…
221         self.assertTrue(isinstance(mcscf.CASCI(msym.density_fit(), 2, 2), df._DFCASSCF))
223         self.assertTrue(isinstance(mcscf.CASCI(msym.density_fit().newton(), 2, 2), df._DFCASSCF))
224 …self.assertTrue(isinstance(mcscf.CASCI(msym.newton().density_fit(), 2, 2), mcscf.casci_symm.CASCI))
225 …self.assertTrue(isinstance(mcscf.CASCI(msym.density_fit().newton().density_fit(), 2, 2), df._DFCAS…
228         self.assertTrue(isinstance(mcscf.CASSCF(msym.density_fit(), 2, 2), df._DFCASSCF))
230         self.assertTrue(isinstance(mcscf.CASSCF(msym.density_fit().newton(), 2, 2), df._DFCASSCF))
231 …self.assertTrue(isinstance(mcscf.CASSCF(msym.newton().density_fit(), 2, 2), mcscf.mc1step_symm.CAS…
232 …self.assertTrue(isinstance(mcscf.CASSCF(msym.density_fit().newton().density_fit(), 2, 2), df._DFCA…
235         self.assertTrue(isinstance(msym.density_fit().CASCI(2, 2), df._DFCASCI))
236         self.assertTrue(isinstance(msym.density_fit().CASCI(2, 2), mcscf.casci_symm.CASCI))
238         self.assertTrue(isinstance(msym.density_fit().CASSCF(2, 2), df._DFCASSCF))
239         self.assertTrue(isinstance(msym.density_fit().CASSCF(2, 2), mcscf.mc1step_symm.CASSCF))