GUESS_CLI

Run the native tblite guess subcommand as an auxiliary REFERENCE_CLI diagnostic. The command executes tblite guess on the generated GEN geometry by default and prints the initializing charges and dipole moments. CP2K forwards the surrounding charge and multiplicity as native –charge and –spin. GLOBAL/PRINT_LEVEL controls native –silent or –verbose exactly as for the main REFERENCE_CLI run command. This section is diagnostic only; CP2K does not use the generated guess data to seed the production calculation. [Edit on GitHub]

Keywords

• SECTION_PARAMETERS

• EFIELD

• ELECTRONIC_TEMPERATURE_GUESS

• GRAD

• INPUT_FILE

• INPUT_FORMAT

• JSON

• METHOD

• SOLVER

Keyword descriptions

SECTION_PARAMETERS: logical = F

Lone keyword: T

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

EFIELD: real[3] = 0.00000000E+000 0.00000000E+000 0.00000000E+000

Usage: EFIELD 0.0 0.0 0.0

Homogeneous electric field passed to native tblite guess as –efield. The three components are given in V/Angstrom, matching native tblite. [Edit on GitHub]

ELECTRONIC_TEMPERATURE_GUESS: real = 0.00000000E+000 [K]

Usage: ELECTRONIC_TEMPERATURE_GUESS [K] 4000

Electronic temperature for native tblite guess –etemp-guess. This option is used by the CEH guess in native tblite. A value of zero leaves tblite’s own default untouched. [Edit on GitHub]

GRAD: logical = F

Lone keyword: T

Usage: GRAD T

Request native tblite guess –grad, evaluating the analytic gradient of the guessed charges. [Edit on GitHub]

INPUT_FILE: string

Usage: INPUT_FILE structure.gen

Positional input structure for native tblite guess. The file format must match GUESS_CLI/INPUT_FORMAT. If omitted, CP2K uses the temporary GEN geometry written for the enclosing REFERENCE_CLI calculation. [Edit on GitHub]

INPUT_FORMAT: string = gen

Usage: INPUT_FORMAT gen

Input format hint passed to native tblite guess as –input. The default is GEN, matching the temporary DFTB+ GEN geometry written by CP2K for the enclosing reference calculation. [Edit on GitHub]

JSON: string

Lone keyword: tblite.json

Usage: JSON tblite.json

Filename passed to native tblite guess as –json. If the keyword is present without a filename, CP2K uses tblite’s CLI default name tblite.json. If omitted, CP2K does not request JSON output for the auxiliary guess command. [Edit on GitHub]

METHOD: enum = CEH

Usage: METHOD (SAD|EEQ|CEH)

Valid values:

• SAD Use the superposition of atomic densities guess.

• EEQ Use the electronegativity equilibration guess.

• CEH Use the charge-extended Huckel guess.

Initial-population method passed to native tblite guess as –method. SAD uses superposed atomic densities, EEQ uses electronegativity equilibration, and CEH uses the charge-extended Huckel guess. The default matches native tblite guess. [Edit on GitHub]

SOLVER: enum = GVD

Usage: SOLVER (GVD|GVR)

Valid values:

• GVD Use the GVD electronic solver.

• GVR Use the GVR electronic solver.

Electronic solver passed to native tblite guess as –solver. GVD is the default generalized eigenvalue decomposition solver; GVR selects the alternative solver exposed by tblite. [Edit on GitHub]