pele.optimize.lbfgs_cpp#
- pele.optimize.lbfgs_cpp(coords, pot, **kwargs)[source]#
Minimize a configuration with the C++ LBFGS 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.LBFGS_CPP.
- Returns:
- resultpele.optimize.Result
The optimizer’s
run()result, including final coordinates, energy, gradient, and convergence status.
See also
pele.optimize.LBFGS_CPPThe native optimizer class.