示例#1
0
 def getEnergy(self, coords):
     print "getting energy only"
     grad=np.zeros(coords.shape[0], np.float64)
     E = s.gradient(coords, grad, self.mu)
     return E
示例#2
0
 def getEnergyGradient(self, coords):
     grad = np.zeros(coords.shape[0], np.float64)
     E = s.gradient(coords, grad, self.mu)
     return E, grad
示例#3
0
 def getEnergyGradient(self, coords):
     grad=np.zeros(coords.shape[0], np.float64)
     E = s.gradient(coords, grad, self.mu)
     return E, grad
示例#4
0
 def getEnergy(self, coords):
     print "getting energy only"
     grad = np.zeros(coords.shape[0], np.float64)
     E = s.gradient(coords, grad, self.mu)
     return E