PARAM_CLI

Run the native tblite param subcommand as an auxiliary REFERENCE_CLI diagnostic. The command inspects, imports, exports, or converts tblite parameter data. If no INPUT_FILE is supplied, CP2K selects the surrounding XTB/TBLITE/METHOD as native –method. If METHOD is specified here, it overrides only this auxiliary command. [Edit on GitHub]

Keywords

• SECTION_PARAMETERS

• INPUT_FILE

• METHOD

• OUTPUT

Keyword descriptions

SECTION_PARAMETERS: logical = F

Lone keyword: T

Activates the native tblite param auxiliary command when the section is present. [Edit on GitHub]

INPUT_FILE: string

Usage: INPUT_FILE parameters.toml

Optional positional input parameter file for native tblite param. If omitted, the command operates on the selected built-in METHOD. [Edit on GitHub]

METHOD: enum = GFN2

Usage: METHOD (GFN1|GFN2|IPEA1)

Valid values:

• GFN1 Use the GFN1-xTB base parametrization.

• GFN2 Use the GFN2-xTB base parametrization.

• IPEA1 Use the IPEA1 base parametrization.

Base parametrization passed to native tblite param as –method. If omitted, CP2K uses the surrounding XTB/TBLITE/METHOD. [Edit on GitHub]

OUTPUT: string

Usage: OUTPUT parameters.toml

Output parameter file passed to native tblite param as –output. If omitted, native tblite writes to its default stream or file for the selected operation. [Edit on GitHub]