Esempi in Python per HirshfeldCPart.get_memory_estimates

Esempio n. 1

File: hirshfeld_e.py Progetto: ruthfranklin/horton

 def get_memory_estimates(self):
     if self.local:
         row = [('Weight corrections (fit)',
                 np.array([n in self._wcor_numbers
                           for n in self.numbers]), 0)]
     else:
         row = [('Weight corrections (fit)', np.zeros(self.natom), 1)]
     return (HirshfeldCPart.get_memory_estimates(self) +
             HirshfeldEMixin.get_memory_estimates(self) + row)

Esempio n. 2

File: hirshfeld_e.py Progetto: FarnazH/hortonqa

 def get_memory_estimates(self):
     if self.local:
         row = [('Weight corrections (fit)', np.array([n in self._wcor_numbers for n in self.numbers]), 0)]
     else:
         row = [('Weight corrections (fit)', np.zeros(self.natom), 1)]
     return (
         HirshfeldCPart.get_memory_estimates(self) +
         HirshfeldEMixin.get_memory_estimates(self) +
         row
     )

Esempio n. 3

File: hirshfeld_i.py Progetto: ryanabbit/horton

 def get_memory_estimates(self):
     return (HirshfeldCPart.get_memory_estimates(self) +
             HirshfeldIMixin.get_memory_estimates(self))

Esempio n. 4

File: hirshfeld_i.py Progetto: rmcgibbo/horton

 def get_memory_estimates(self):
     return (
         HirshfeldCPart.get_memory_estimates(self) +
         HirshfeldIMixin.get_memory_estimates(self)
     )