2PNT

Provides parameters to tune the line search for the two point based line search. [Edit on GitHub]

Keywords

• LINMIN_GRAD_ONLY

• MAX_ALLOWED_STEP

Keyword descriptions

LINMIN_GRAD_ONLY: logical = F

Lone keyword: T

Usage: LINMIN_GRAD_ONLY T

Use only the gradient, not the energy for line minimizations (e.g. in conjugate gradients). [Edit on GitHub]

MAX_ALLOWED_STEP: real = 2.50000000E-001 [internal_cp2k]

Usage: MAX_ALLOWED_STEP {real}

Max allowed value for the line search step. [Edit on GitHub]