E_DENSITY_BQB

References: Brehm2018

Controls the output of the electron density to the losslessly compressed BQB file format, see [Brehm2018] (via LibBQB see https://brehm-research.de/bqb ). Currently does not work with changing cell vector (NpT ensemble). [Edit on GitHub]

Subsections

Keywords

Keyword descriptions

SECTION_PARAMETERS: enum = OFF

Lone keyword: SILENT

Usage: silent

Valid values:

  • ON

  • OFF

  • SILENT

  • LOW

  • MEDIUM

  • HIGH

  • DEBUG

Level starting at which this property is printed [Edit on GitHub]

ADD_LAST: enum = NO

Usage: ADD_LAST (NO|NUMERIC|SYMBOLIC)

Valid values:

  • NO Do not mark last iteration specifically

  • NUMERIC Mark last iteration with its iteration number

  • SYMBOLIC Mark last iteration with lowercase letter l

If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step. [Edit on GitHub]

CHECK: logical = F

Lone keyword: T

Usage: CHECK T

Performs an on-the-fly decompression of each compressed BQB frame to check whether the volumetric data exactly matches, and aborts the run if not so. [Edit on GitHub]

COMMON_ITERATION_LEVELS: integer = 0

Usage: COMMON_ITERATION_LEVELS

How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file) [Edit on GitHub]

FILENAME: string

Usage: FILENAME ./filename

controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames. [Edit on GitHub]

HISTORY: integer = 10

Usage: HISTORY 10

Controls how many previous steps are taken into account for extrapolation in compression. Use a value of 1 to compress the frames independently. [Edit on GitHub]

LOG_PRINT_KEY: logical = F

Lone keyword: T

Usage: LOG_PRINT_KEY

This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written) [Edit on GitHub]

OPTIMIZE: enum = QUICK

Usage: OPTIMIZE {OFF,QUICK,NORMAL,PATIENT,EXHAUSTIVE}

Valid values:

  • OFF No optimization (use defaults)

  • QUICK Quick optimization

  • NORMAL Standard optimization

  • PATIENT Precise optimization

  • EXHAUSTIVE Exhaustive optimization

Controls the time spent to optimize the parameters for compression efficiency. [Edit on GitHub]

OVERWRITE: logical = F

Lone keyword: T

Usage: OVERWRITE T

Specify this keyword to overwrite the output BQB file if it already exists. By default, the data is appended to an existing file. [Edit on GitHub]

PARAMETER_KEY: string

Usage: PARAMETER_KEY

Allows to supply previously optimized compression parameters via a parameter key (alphanumeric character sequence starting with ‘at’). Just leave away the ‘at’ sign here, because CP2k will otherwise assume it is a variable name in the input [Edit on GitHub]

SKIP_FIRST: logical = F

Lone keyword: T

Usage: SKIP_FIRST T

Skips the first step of a MD run (avoids duplicate step if restarted). [Edit on GitHub]

STORE_STEP_NUMBER: logical = T

Lone keyword: T

Usage: STORE_STEP_NUMBER F

Stores the step number and simulation time in the comment line of each BQB frame. Switch it off for binary compatibility with original CP2k CUBE files. [Edit on GitHub]

__CONTROL_VAL: integer = 8

hidden parameter that controls storage, printing,… of the print_key [Edit on GitHub]