Beispiel #1
0
 def get_init_guess(self, cell=None, key='minao'):
     if cell is None: cell = self.cell
     dm = mol_uhf.UHF.get_init_guess(self, cell, key)
     dm = pbchf.normalize_dm_(self, dm)
     return dm
Beispiel #2
0
 def get_init_guess(self, cell=None, key='minao'):
     if cell is None: cell = self.cell
     dm = mol_uhf.UHF.get_init_guess(self, cell, key)
     dm = pbchf.normalize_dm_(self, dm)
     return dm