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

Type: logical
Default: F
Lone keyword: T
Usage: LINMIN_GRAD_ONLY T

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

MAX_ALLOWED_STEP

Type: real
Default: 2.50000000E-001 [internal_cp2k]
Usage: MAX_ALLOWED_STEP {real}

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

Mentions: ⭐Geometry and cell optimization