Module rgmin

Method is an enum.IntEnum of the C method ids. Members are UPPER_SNAKE, for example LBFGS and POLAK_RIBIERE. The older CamelCase spellings are aliases of the same values. Stop is why a step ended. Its members are TOLERANCE, NOISE_FLOOR, STEP_TOLERANCE, and BUDGET, again with CamelCase aliases. Report has value, steps, grad_norm, and stop. NumericalError is an ArithmeticError. SolverConfig(method”lbfgs”, **options)= validates options. Solver(n, config) is the session. step(f_and_grad, x) takes one iteration. step_hess(f_and_grad, hessian, x) is the same for Newton, RFO, and dogleg. minimize(f_and_grad, x0, method”lbfgs”, **options)= returns (report, x). x0 must already be a contiguous float64 vector.

__version__ is the version string of the extension.

c1, c2, and linesearch_maxiter are the line-search constants. They are accepted only together with linesearch, one of brent, backtracking, goldstein, or wolfe. Passing a non-default constant alone raises ValueError.

Errors

ValueError means an option name or an option value is invalid, or a coordinate array has the wrong shape. A count such as memory that does not fit in a signed 64-bit integer is a ValueError. A count passed as a float or a bool, for example memory set to 1.5, is also a ValueError whose message says it must be an int. TypeError means an array has the wrong dtype or order, an option value is not a bool, an int, a float, or a str, method is not a string or a Method, or f_and_grad did not return (value, gradient). RuntimeError means the solver is already in use on another thread, or the native step failed. The message is the text reported by the library. Solver.step on Newton, RFO, or dogleg, with no Hessian callback, raises RuntimeError. NumericalError is an ArithmeticError. It means the value or the gradient was not finite. An exception raised inside the objective is raised again on the calling thread.

Module rgmin.ase

Optimizer subclasses ase.optimize.optimize.Optimizer. Named classes: LBFGS, FIRE, FIRE2, QuickMin, BFGS, SD, Adam, Newton, RFO, SR1, SR2, BB, Dogleg, DIIS, PSO, FletcherReeves, HestenesStiefel, DaiYuan, ConjugateDescent, HagerZhang, LiuStorey, FrPr, and CG. CG defaults to Polak-Ribiere. The C ABI has no separate Polak-Ribiere+ value.

run returns a Python bool. True means the force criterion was met. NotImplementedError means restart, read, dump, or a Hessian optimizer called without hessian.