pele.optimize.modifiedfire_cpp#

pele.optimize.modifiedfire_cpp(coords, pot, **kwargs)[source]#

Minimize a configuration with the C++ modified FIRE implementation.

Parameters:

coordsarray_like: Initial coordinates for the minimization.
potobject: Potential supplying the energy and gradient.
**kwargsdict, optional: Additional constructor arguments passed unchanged to pele.optimize.ModifiedFireCPP.

Returns:

resultpele.optimize.Result: The optimizer’s run() result, including final coordinates, energy, gradient, and convergence status.