| /dports/science/py-pyscf/pyscf-2.0.1/pyscf/mcscf/ |
| H A D | casci.py | 72 large_ci_tol=LARGE_CI_TOL, with_meta_lowdin=WITH_META_LOWDIN,
121 if with_meta_lowdin:
132 if with_meta_lowdin:
167 if with_meta_lowdin:
240 casdm1=None, verbose=None, with_meta_lowdin=WITH_META_LOWDIN):
374 if with_meta_lowdin:
396 with_meta_lowdin=WITH_META_LOWDIN):
465 verbose, with_meta_lowdin)
966 casdm1=None, verbose=None, with_meta_lowdin=WITH_META_LOWDIN):
968 with_meta_lowdin)
[all …]
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| H A D | ucasci.py | 328 large_ci_tol=LARGE_CI_TOL, with_meta_lowdin=WITH_META_LOWDIN, argument
370 if with_meta_lowdin:
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| /dports/science/py-pyscf/pyscf-2.0.1/pyscf/scf/ |
| H A D | hf_symm.py | 46 def analyze(mf, verbose=logger.DEBUG, with_meta_lowdin=WITH_META_LOWDIN, argument
55 return hf.analyze(mf, verbose, with_meta_lowdin, **kwargs)
102 if with_meta_lowdin:
112 if with_meta_lowdin:
471 def analyze(self, verbose=None, with_meta_lowdin=WITH_META_LOWDIN, argument
474 return analyze(self, verbose, with_meta_lowdin, **kwargs)
725 def analyze(self, verbose=None, with_meta_lowdin=WITH_META_LOWDIN, argument
731 return rohf.ROHF.analyze(self, verbose, with_meta_lowdin, **kwargs)
802 if with_meta_lowdin:
812 if with_meta_lowdin:
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| H A D | uhf_symm.py | 38 def analyze(mf, verbose=logger.DEBUG, with_meta_lowdin=WITH_META_LOWDIN, argument
44 return uhf.analyze(mf, verbose, with_meta_lowdin, **kwargs)
113 if with_meta_lowdin:
132 if with_meta_lowdin:
141 if with_meta_lowdin:
496 def analyze(self, verbose=None, with_meta_lowdin=WITH_META_LOWDIN, argument
499 return analyze(self, verbose, with_meta_lowdin, **kwargs)
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| H A D | rohf.py | 244 def analyze(mf, verbose=logger.DEBUG, with_meta_lowdin=WITH_META_LOWDIN, argument
274 if with_meta_lowdin:
283 if with_meta_lowdin:
429 def analyze(self, verbose=None, with_meta_lowdin=WITH_META_LOWDIN, argument
432 return analyze(self, verbose, with_meta_lowdin, **kwargs)
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| H A D | uhf.py | 442 def analyze(mf, verbose=logger.DEBUG, with_meta_lowdin=WITH_META_LOWDIN, argument
468 if with_meta_lowdin:
486 if with_meta_lowdin:
886 def analyze(self, verbose=None, with_meta_lowdin=WITH_META_LOWDIN, argument
889 return analyze(self, verbose, with_meta_lowdin, **kwargs)
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| H A D | ghf_symm.py | 38 def analyze(mf, verbose=logger.DEBUG, with_meta_lowdin=WITH_META_LOWDIN, argument
73 if with_meta_lowdin:
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| H A D | hf.py | 970 def analyze(mf, verbose=logger.DEBUG, with_meta_lowdin=WITH_META_LOWDIN, argument
992 if with_meta_lowdin:
1001 if with_meta_lowdin:
1730 def analyze(self, verbose=None, with_meta_lowdin=WITH_META_LOWDIN, argument
1733 return analyze(self, verbose, with_meta_lowdin, **kwargs)
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| H A D | ghf.py | 285 def analyze(mf, verbose=logger.DEBUG, with_meta_lowdin=WITH_META_LOWDIN, argument
301 if with_meta_lowdin:
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| /dports/science/py-pyscf/pyscf-2.0.1/pyscf/mcscf/test/ |
| H A D | test_casci.py | 86 with_meta_lowdin=False, verbose=7)
90 mc1.cas_natorb_(casdm1=casdm1, sort=True, with_meta_lowdin=True)
130 dm1 = mc1.analyze(with_meta_lowdin=False)
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| H A D | test_ucasci.py | 115 dm1 = mc.analyze(with_meta_lowdin=False)
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| H A D | test_mc1step.py | 232 dm1 = mc1.analyze(with_meta_lowdin=False)
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| /dports/science/py-pyscf/pyscf-2.0.1/pyscf/pbc/scf/ |
| H A D | khf.py | 280 def analyze(mf, verbose=logger.DEBUG, with_meta_lowdin=WITH_META_LOWDIN, argument
291 if with_meta_lowdin:
659 def analyze(self, verbose=None, with_meta_lowdin=WITH_META_LOWDIN, argument
662 return analyze(self, verbose, with_meta_lowdin, **kwargs)
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| H A D | krohf.py | 419 def analyze(self, verbose=None, with_meta_lowdin=WITH_META_LOWDIN, argument
422 return khf.analyze(self, verbose, with_meta_lowdin, **kwargs)
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| H A D | kuhf.py | 482 def analyze(self, verbose=None, with_meta_lowdin=WITH_META_LOWDIN, argument
485 return khf.analyze(self, verbose, with_meta_lowdin, **kwargs)
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| /dports/science/py-pyscf/pyscf-2.0.1/pyscf/scf/test/ |
| H A D | test_rhf.py | 311 popandchg, dip = mf.analyze(with_meta_lowdin=False)
317 popandchg, dip = mf1.analyze(with_meta_lowdin=False)
326 popandchg, dip = mf1.analyze(with_meta_lowdin=False)
331 popandchg, dip = mf1.analyze(with_meta_lowdin=False)
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| H A D | test_uhf.py | 308 (pop, chg), dip = mf.analyze(with_meta_lowdin=False)
316 (pop, chg), dip = mf1.analyze(with_meta_lowdin=False)
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| H A D | test_ghf.py | 273 (pop, chg), dip = mf.analyze(with_meta_lowdin=False)
279 (pop, chg), dip = mfsym.analyze(with_meta_lowdin=False)
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