GOLD

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

Keywords

BRACK_LIMIT

Type: real
Default: 1.00000000E+002 [internal_cp2k]
Usage: BRACK_LIMIT {real}

Description: Limit in 1D bracketing during line search in Conjugate Gradients Optimization.

BRENT_MAX_ITER

Type: integer
Default: 100
Usage: BRENT_MAX_ITER {integer}

Description: Maximum number of iterations in brent algorithm (used for the line search in Conjugated Gradients Optimization)

BRENT_TOL

Type: real
Default: 1.00000000E-002 [internal_cp2k]
Usage: BRENT_TOL {real}

Description: Tolerance requested during Brent line search in Conjugate Gradients Optimization.

INITIAL_STEP

Type: real
Default: 2.00000000E-001 [internal_cp2k]
Usage: INITIAL_STEP {real}

Description: Initial step size used, e.g. for bracketing or minimizers. Might need to be reduced for systems with close contacts