GOLD

Provides parameters to tune the line search for the gold search. [Edit on GitHub]

Keywords

• BRACK_LIMIT

• BRENT_MAX_ITER

• BRENT_TOL

• INITIAL_STEP

Keyword descriptions

BRACK_LIMIT: real = 1.00000000E+002 [internal_cp2k]

Usage: BRACK_LIMIT {real}

Limit in 1D bracketing during line search in Conjugate Gradients Optimization. [Edit on GitHub]

BRENT_MAX_ITER: integer = 100

Usage: BRENT_MAX_ITER {integer}

Maximum number of iterations in brent algorithm (used for the line search in Conjugated Gradients Optimization) [Edit on GitHub]

BRENT_TOL: real = 1.00000000E-002 [internal_cp2k]

Usage: BRENT_TOL {real}

Tolerance requested during Brent line search in Conjugate Gradients Optimization. [Edit on GitHub]

INITIAL_STEP: real = 2.00000000E-001 [internal_cp2k]

Usage: INITIAL_STEP {real}

Initial step size used, e.g. for bracketing or minimizers. Might need to be reduced for systems with close contacts [Edit on GitHub]