Skip to content

dpe

esta.ped.dpe

computer the distorted potential energy function (DPE) or PED (potential energy distortion function) for a given atomic configuration

dpe(xyz)

dpe for the object xyz

dpe = c * sum (d_ij * gamma_ij)/ sum (gamma_ij)

where c = N/ ( 2^(-⅙) - ( 1 + sqrt (1 + (N/eps) ) ^(-⅙)) * R0) R0 = 3.8164 Ang, and eps = 1.0061 kJmol-1; ith atom belongs to system i(S_i), and jth atom belongs to system j (S_j)

see: https://stackoverflow.com/questions/11480106/python-pass-object-as-argument

Update: The OP is trying to pass an object instance at class definition time (or so I think after seeing his comment). The answer below is not applicable.

Is this what you are trying to achieve?

class Car: def init(self, driver): self.driver = driver

class Driver: pass

driver = Driver() car = Car(driver)

Parameters:

  • xyz (obj) –

    xyz object containing information of coordinates and atomic symbols

Returns:

  • dp_energy ( scalar ) –

    distorted potential energy