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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 Drohf.py152 init_guess_by_atom = mol_rohf.ROHF.init_guess_by_atom variable in ROHF
H A Duhf.py241 init_guess_by_atom = mol_uhf.UHF.init_guess_by_atom variable in UHF
H A Dkrohf.py315 dm = self.init_guess_by_atom(cell)
347 init_guess_by_atom = pbcrohf.ROHF.init_guess_by_atom variable in KROHF
H A Dkuhf.py426 dm = self.init_guess_by_atom(cell)
551 init_guess_by_atom = pbcuhf.UHF.init_guess_by_atom variable in KUHF
H A Dkhf.py575 dm = self.init_guess_by_atom(cell)
/dports/science/py-pyscf/pyscf-2.0.1/pyscf/scf/test/
H A Dtest_h2o.py208 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)
H A Dtest_uhf.py86 dm1 = mf.init_guess_by_atom(mol, breaksym=False)
H A Dtest_rhf.py178 dm = scf.ROHF(mol).init_guess_by_atom()
/dports/science/py-pyscf/pyscf-2.0.1/pyscf/scf/
H A Drohf.py40 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)
H A Dghf.py419 @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))
H A Ddhf.py204 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)
H A Duhf.py49 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)
H A Dhf.py424 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)
/dports/science/py-pyscf/pyscf-2.0.1/pyscf/x2c/
H A Dx2c.py306 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)