REFERENCE_CLI

Run the native tblite command line interface as a reference for CP2K/tblite energies, nuclear gradients, and optionally virials. The section is a lone section: if it is present, the reference check is enabled. [Edit on GitHub]

Keywords

SECTION_PARAMETERS
ACCURACY
CHECK_ENERGY
CHECK_FORCES
CHECK_VIRIAL
ERROR_LIMIT
ITERATIONS
KEEP_FILES
PREFIX
PROGRAM_NAME
STOP_ON_ERROR
WORK_DIRECTORY

Keyword descriptions

SECTION_PARAMETERS: logical = F 

Lone keyword: T

Activates the native tblite CLI reference check when the section is present. [Edit on GitHub]

ACCURACY: real = 1.00000000E-008 

Usage: ACCURACY 1.0E-8

Value passed to native tblite as –acc. [Edit on GitHub]

CHECK_ENERGY: logical = T 

Lone keyword: T

Usage: CHECK_ENERGY T

Compare CP2K/tblite energy against the native tblite CLI energy. [Edit on GitHub]

CHECK_FORCES: logical = T 

Lone keyword: T

Usage: CHECK_FORCES T

Compare CP2K/tblite nuclear gradients against native tblite CLI gradients. [Edit on GitHub]

CHECK_VIRIAL: logical = F 

Lone keyword: T

Usage: CHECK_VIRIAL T

Compare CP2K/tblite virial against the native tblite CLI virial. [Edit on GitHub]

ERROR_LIMIT: real = 1.00000000E-008 

Usage: ERROR_LIMIT 1.0E-8

Tolerance for reporting reference CLI deviations. [Edit on GitHub]

ITERATIONS: integer = 250 

Usage: ITERATIONS 250

Value passed to native tblite as –iterations. [Edit on GitHub]

KEEP_FILES: logical = F 

Lone keyword: T

Usage: KEEP_FILES T

Keep the temporary native tblite CLI input and output files. [Edit on GitHub]

PREFIX: string = tblite-reference 

Usage: PREFIX tblite-reference

Prefix for temporary native tblite CLI input and output files. [Edit on GitHub]

PROGRAM_NAME: string = tblite 

Usage: PROGRAM_NAME tblite

Executable name or path for the native tblite command line program. [Edit on GitHub]

STOP_ON_ERROR: logical = F 

Lone keyword: T

Usage: STOP_ON_ERROR T

Abort if a checked reference CLI deviation exceeds ERROR_LIMIT. [Edit on GitHub]

WORK_DIRECTORY: string = . 

Usage: WORK_DIRECTORY .

Directory used for temporary native tblite CLI input and output files. [Edit on GitHub]