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
Type: enum
Default: OFF
Lone keyword: SILENT
Usage: silentDescription: Level starting at which this property is printed
Valid values:
ONOFFSILENTLOWMEDIUMHIGHDEBUG
- ADD_LAST
Type: enum
Default: NO
Usage: ADD_LAST (NO|NUMERIC|SYMBOLIC)Description: 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.
Valid values:
NODo not mark last iteration specificallyNUMERICMark last iteration with its iteration numberSYMBOLICMark last iteration with lowercase letter l
- CHECK
Type: logical
Default: F
Lone keyword: T
Usage: CHECK TDescription: 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.
- COMMON_ITERATION_LEVELS
Type: integer
Default: 0
Usage: COMMON_ITERATION_LEVELSDescription: How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)
- FILENAME
Type: string
Usage: FILENAME ./filenameDescription: 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.
- HISTORY
Type: integer
Default: 10
Usage: HISTORY 10Description: Controls how many previous steps are taken into account for extrapolation in compression. Use a value of 1 to compress the frames independently.
- LOG_PRINT_KEY
Type: logical
Default: F
Lone keyword: T
Usage: LOG_PRINT_KEYDescription: This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)
- OPTIMIZE
Type: enum
Default: QUICK
Usage: OPTIMIZE {OFF,QUICK,NORMAL,PATIENT,EXHAUSTIVE}Description: Controls the time spent to optimize the parameters for compression efficiency.
Valid values:
OFFNo optimization (use defaults)QUICKQuick optimizationNORMALStandard optimizationPATIENTPrecise optimizationEXHAUSTIVEExhaustive optimization
- OVERWRITE
Type: logical
Default: F
Lone keyword: T
Usage: OVERWRITE TDescription: Specify this keyword to overwrite the output BQB file if it already exists. By default, the data is appended to an existing file.
- PARAMETER_KEY
Type: string
Usage: PARAMETER_KEYDescription: 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
- SKIP_FIRST
Type: logical
Default: F
Lone keyword: T
Usage: SKIP_FIRST TDescription: Skips the first step of a MD run (avoids duplicate step if restarted).
- STORE_STEP_NUMBER
Type: logical
Default: T
Lone keyword: T
Usage: STORE_STEP_NUMBER FDescription: 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.
- __CONTROL_VAL
Type: integer
Default: 8Description: hidden parameter that controls storage, printing,… of the print_key