ToolPythonBeginner
Minimization with scipy.optimize.minimize: the shape of a seven-atom cluster
- if pdist(pos).min() > d_min: # no two atoms nearly on top of each other; see Pitfalls
- r = pdist(x.reshape(-1, 3))
- print(pdist(res.x.reshape(-1, 3)))
- print(np.sort(pdist(r5.x.reshape(-1, 3))).round(3))
- dist = squareform(pdist(best.x.reshape(-1, 3)))
- d = squareform(pdist(x.reshape(-1, 3)))
and 1 more line in this tutorial