LBFGS
References: BYRD1995
Provides parameters to tune the limited memory BFGS (LBFGS) optimization [Edit on GitHub]
Keywords
Keyword descriptions
- MAX_F_PER_ITER: integer = 20
Usage: MAX_F_PER_ITER {integer}
Maximum number of force evaluations per iteration(used for the line search) [Edit on GitHub]
- MAX_H_RANK: integer = 5
Usage: MAX_H_RANK {integer}
Maximum rank (and consequently size) of the approximate Hessian matrix used by the LBFGS optimizer. Larger values (e.g. 30) will accelerate the convergence behaviour at the cost of a larger memory consumption. [Edit on GitHub]
- TRUST_RADIUS: real = -5.29177209E-001
Usage: TRUST_RADIUS {real}
Trust radius used in LBFGS. Not completely in depth tested. Negativ values means no trust radius is used. [Edit on GitHub]
- WANTED_PROJ_GRADIENT: real = 1.00000000E-016
Usage: WANTED_PROJ_GRADIENT {real}
Convergence criterion (overrides the general ones):Requested norm threshold of the gradient multiplied by the approximate Hessian. [Edit on GitHub]
- WANTED_REL_F_ERROR: real = 1.00000000E-016
Usage: WANTED_REL_F_ERROR {real}
Convergence criterion (overrides the general ones):Requested relative error on the objective functionof the optimizer (the energy) [Edit on GitHub]