geometric/internal.py
def calculate(self, coords):
        """ Calculate the DLCs given the Cartesian coordinates. """
        PrimVals = self.Prims.calculate(coords)
        Answer = np.dot(PrimVals, self.Vecs)
        # To obtain the primitive coordinates from the delocalized internal coordinates,
        # simply multiply self.Vecs*Answer.T where Answer.T is the column vector of delocalized
        # internal coordinates. That means the "c's" in Equation 23 of Schlegel's review paper
        # are simply the rows of the Vecs matrix.
        # print np.dot(np.array(self.Vecs[0,:]).flatten(), np.array(Answer).flatten())
        # print PrimVals[0]
        # raw_input()
        return np.array(Answer).flatten()
 Calculate the DLCs given the Cartesian coordinates. 
Calculate the DLCs given the Cartesian coordinates.
Calculate the DLCs given the Cartesian coordinates .
def calculate(self, coords):
        PrimVals = self.Prims.calculate(coords)
        Answer = np.dot(PrimVals, self.Vecs)
        return np.array(Answer).flatten()
def calculate ( self , coords ) : PrimVals = self . Prims . calculate ( coords ) Answer = np . dot ( PrimVals , self . Vecs ) return np . array ( Answer ) . flatten ( )
Calculate the DLCs given the Cartesian coordinates.
Calculate the DLCs given the Cartesian coordinates .
""" Calculate the DLCs given the Cartesian coordinates. """ # To obtain the primitive coordinates from the delocalized internal coordinates, # simply multiply self.Vecs*Answer.T where Answer.T is the column vector of delocalized # internal coordinates. That means the "c's" in Equation 23 of Schlegel's review paper # are simply the rows of the Vecs matrix. # print np.dot(np.array(self.Vecs[0,:]).flatten(), np.array(Answer).flatten()) # print PrimVals[0] # raw_input()
self
coords