Searched refs:init_guess_by_atom (Results 1 – 14 of 14) sorted by relevance
/dports/science/py-pyscf/pyscf-2.0.1/pyscf/pbc/scf/ |
H A D | rohf.py | 152 init_guess_by_atom = mol_rohf.ROHF.init_guess_by_atom variable in ROHF
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H A D | uhf.py | 241 init_guess_by_atom = mol_uhf.UHF.init_guess_by_atom variable in UHF
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H A D | krohf.py | 315 dm = self.init_guess_by_atom(cell) 347 init_guess_by_atom = pbcrohf.ROHF.init_guess_by_atom variable in KROHF
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H A D | kuhf.py | 426 dm = self.init_guess_by_atom(cell) 551 init_guess_by_atom = pbcuhf.UHF.init_guess_by_atom variable in KUHF
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H A D | khf.py | 575 dm = self.init_guess_by_atom(cell)
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/dports/science/py-pyscf/pyscf-2.0.1/pyscf/scf/test/ |
H A D | test_h2o.py | 208 dm = scf.hf.init_guess_by_atom(mol) 217 dm1 = mf.init_guess_by_atom(mol) 222 dm1 = mf.init_guess_by_atom(mol) 227 dm = scf.hf.init_guess_by_atom(pmol) 231 dm = scf.hf.init_guess_by_atom(pmol)
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H A D | test_uhf.py | 86 dm1 = mf.init_guess_by_atom(mol, breaksym=False)
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H A D | test_rhf.py | 178 dm = scf.ROHF(mol).init_guess_by_atom()
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/dports/science/py-pyscf/pyscf-2.0.1/pyscf/scf/ |
H A D | rohf.py | 40 def init_guess_by_atom(mol): function 41 dm = hf.init_guess_by_atom(mol) 352 def init_guess_by_atom(self, mol=None): member in ROHF 355 return init_guess_by_atom(mol)
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H A D | ghf.py | 419 @lib.with_doc(hf.SCF.init_guess_by_atom.__doc__) 420 def init_guess_by_atom(self, mol=None): member in GHF 421 return _from_rhf_init_dm(hf.SCF.init_guess_by_atom(self, mol))
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H A D | dhf.py | 204 def init_guess_by_atom(mol): function 206 dm = hf.init_guess_by_atom(mol) 474 def init_guess_by_atom(self, mol=None): member in DHF 476 return init_guess_by_atom(mol)
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H A D | uhf.py | 49 def init_guess_by_atom(mol, breaksym=BREAKSYM): function 50 dm = hf.init_guess_by_atom(mol) 810 def init_guess_by_atom(self, mol=None, breaksym=BREAKSYM): member in UHF 815 return init_guess_by_atom(mol, breaksym)
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H A D | hf.py | 424 return init_guess_by_atom(mol) 465 def init_guess_by_atom(mol): function 1529 @lib.with_doc(init_guess_by_atom.__doc__) 1530 def init_guess_by_atom(self, mol=None): member in SCF 1533 return init_guess_by_atom(mol) 1580 dm = self.init_guess_by_atom(mol)
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/dports/science/py-pyscf/pyscf-2.0.1/pyscf/x2c/ |
H A D | x2c.py | 306 def init_guess_by_atom(mol): function 308 dm = hf.init_guess_by_atom(mol) 322 return init_guess_by_atom(mol) 354 def init_guess_by_atom(self, mol=None): member in X2C_UHF 356 return init_guess_by_atom(mol)
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