| /dports/science/py-pyscf/pyscf-2.0.1/pyscf/mp/ |
| H A D | dfmp2.py | 32 def kernel(mp, mo_energy=None, mo_coeff=None, eris=None, with_t2=WITH_T2, argument
48 if with_t2:
70 if with_t2:
132 def init_amps(self, mo_energy=None, mo_coeff=None, eris=None, with_t2=WITH_T2): argument
133 return kernel(self, mo_energy, mo_coeff, eris, with_t2)
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| H A D | dfgmp2.py | 33 def kernel(mp, mo_energy=None, mo_coeff=None, eris=None, with_t2=WITH_T2, argument
49 if with_t2:
81 if with_t2:
164 def init_amps(self, mo_energy=None, mo_coeff=None, eris=None, with_t2=WITH_T2): argument
165 return kernel(self, mo_energy, mo_coeff, eris, with_t2)
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| H A D | gmp2.py | 32 def kernel(mp, mo_energy=None, mo_coeff=None, eris=None, with_t2=WITH_T2, verbose=None): argument
49 if with_t2:
59 if with_t2:
216 def init_amps(self, mo_energy=None, mo_coeff=None, eris=None, with_t2=WITH_T2): argument
217 return kernel(self, mo_energy, mo_coeff, eris, with_t2)
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| H A D | mp2.py | 34 def kernel(mp, mo_energy=None, mo_coeff=None, eris=None, with_t2=WITH_T2, verbose=None): argument
50 if with_t2:
68 if with_t2:
538 def kernel(self, mo_energy=None, mo_coeff=None, eris=None, with_t2=WITH_T2): argument
556 self.e_corr, self.t2 = self.init_amps(mo_energy, mo_coeff, eris, with_t2)
595 def init_amps(self, mo_energy=None, mo_coeff=None, eris=None, with_t2=WITH_T2): argument
596 return kernel(self, mo_energy, mo_coeff, eris, with_t2)
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| H A D | ump2.py | 35 def kernel(mp, mo_energy=None, mo_coeff=None, eris=None, with_t2=WITH_T2, verbose=None): argument
54 if with_t2:
76 if with_t2:
88 if with_t2:
102 if with_t2:
444 def init_amps(self, mo_energy=None, mo_coeff=None, eris=None, with_t2=WITH_T2): argument
445 return kernel(self, mo_energy, mo_coeff, eris, with_t2)
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| /dports/science/py-pyscf/pyscf-2.0.1/pyscf/mp/test/ |
| H A D | test_mp2.py | 139 emp2, t2 = pt.kernel(with_t2=False)
169 e = pt.kernel(with_t2=False)[0]
190 pt.kernel(with_t2=False)
198 e = pt.kernel(with_t2=False)[0]
204 e = pt.kernel(with_t2=False)[0]
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| H A D | test_gmp2.py | 115 pt.kernel(with_t2=False)
123 e = pt.kernel(with_t2=False)[0]
129 e = pt.kernel(with_t2=False)[0]
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| H A D | test_ump2.py | 127 pt.kernel(with_t2=False)
135 e = pt.kernel(with_t2=False)[0]
141 e = pt.kernel(with_t2=False)[0]
147 e = pt.kernel(with_t2=False)[0]
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| /dports/science/py-pyscf/pyscf-2.0.1/pyscf/pbc/mp/ |
| H A D | kmp2.py | 43 def kernel(mp, mo_energy, mo_coeff, verbose=logger.NOTE, with_t2=WITH_T2): argument
74 if with_t2:
94 if with_t2:
132 if with_t2:
740 def kernel(self, mo_energy=None, mo_coeff=None, with_t2=WITH_T2): argument
757 kernel(self, mo_energy, mo_coeff, verbose=self.verbose, with_t2=with_t2)
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| /dports/science/py-pyscf/pyscf-2.0.1/pyscf/pbc/mp/test/ |
| H A D | test_kpoint.py | 164 mp.kernel(with_t2=True)
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| /dports/science/py-pyscf/pyscf-2.0.1/pyscf/grad/ |
| H A D | mp2.py | 229 mp_scanner(mol, with_t2=True)
|