#!/usr/bin/env python
"""
In order to use user-defined CVs, modify the following functions and include this file in your \
working directory.
"""
import numpy as np
au2unit = 1.0
[docs]def customcv(symbols, coords, prm):
"""
Return value of user-defined CV for given symbols, coordinates and prm.
Parameters
----------
symbols : list of str
atomic symbols of the molecule
coords : numpy array
coordinates of the molecule (shape: (N, 3))
prm : dict
parameters given in the CV section of meta-config.py
Returns
-------
custom : number
CV value
Warning
-------
Do not modify function name, arguments or returns.
"""
### modify the following code
custom = 0.0
### end modify
return custom
[docs]def dcustomcv(symbols, coords, prm):
"""
Return derivative of user_defined CV wrt coordinates for given symbols, coordinates and prm.
Parameters
----------
symbols : list of strings
atomic symbols of the molecule
coords : numpy array
coordinates of the molecule (shape: (N, 3))
prm : dict
parameters given in the CV section of meta-config.py
Returns
-------
dcustom : numpy array
derivative of CV wrt coordinates (shape: (Nat, 3))
Warning
-------
Do not modify function name, arguments or returns.
"""
### modify the following code
dcustom = np.zeros_like(coords)
### end modify
return dcustom