Section E_DENSITY_BQB

• 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).

• Section path: CP2K_INPUT / FORCE_EVAL / DFT / PRINT / E_DENSITY_BQB

• This section cannot be repeated.

• This section cites the following reference: [Brehm2018]

• Subsections

  • EACH

• Keywords

  • SECTION_PARAMETERS
  • ADD_LAST
  • CHECK
  • COMMON_ITERATION_LEVELS
  • FILENAME
  • HISTORY
  • LOG_PRINT_KEY
  • OPTIMIZE
  • OVERWRITE
  • PARAMETER_KEY
  • SKIP_FIRST
  • STORE_STEP_NUMBER

• Keyword descriptions

  SECTION_PARAMETERS
  	&E_DENSITY_BQB {Keyword}
  	Level starting at which this property is printed
  	This keyword cannot be repeated and it expects precisely one keyword.
  	Default value: OFF
  	List of valid keywords: DEBUG Without description, yet. HIGH Without description, yet. LOW Without description, yet. MEDIUM Without description, yet. OFF Without description, yet. ON Without description, yet. SILENT Without description, yet.

  ADD_LAST
  	ADD_LAST {Keyword}
  	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.
  	This keyword cannot be repeated and it expects precisely one keyword.
  	Default value: NO
  	List of valid keywords: NO Do not mark last iteration specifically NUMERIC Mark last iteration with its iteration number SYMBOLIC Mark last iteration with lowercase letter l

  CHECK
  	CHECK {Logical}
  	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.
  	This keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .FALSE.

  COMMON_ITERATION_LEVELS
  	COMMON_ITERATION_LEVELS {Integer}
  	How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)
  	This keyword cannot be repeated and it expects precisely one integer.
  	Default value: 0

  FILENAME
  	FILENAME {String}
  	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.
  	This keyword cannot be repeated and it expects precisely one string.

  HISTORY
  	HISTORY {Integer}
  	Controls how many previous steps are taken into account for extrapolation in compression. Use a value of 1 to compress the frames independently.
  	This keyword cannot be repeated and it expects precisely one integer.
  	Default value: 10

  LOG_PRINT_KEY
  	LOG_PRINT_KEY {Logical}
  	This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)
  	This keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .FALSE.

  OPTIMIZE
  	OPTIMIZE {Keyword}
  	Controls the time spent to optimize the parameters for compression efficiency.
  	This keyword cannot be repeated and it expects precisely one keyword.
  	Default value: QUICK
  	List of valid keywords: EXHAUSTIVE Exhaustive optimization NORMAL Standard optimization OFF No optimization (use defaults) PATIENT Precise optimization QUICK Quick optimization

  OVERWRITE
  	OVERWRITE {Logical}
  	Specify this keyword to overwrite the output BQB file if it already exists. By default, the data is appended to an existing file.
  	This keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .FALSE.

  PARAMETER_KEY
  	PARAMETER_KEY {Word}
  	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
  	This keyword cannot be repeated and it expects precisely one word.

  SKIP_FIRST
  	SKIP_FIRST {Logical}
  	Skips the first step of a MD run (avoids duplicate step if restarted).
  	This keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .FALSE.

  STORE_STEP_NUMBER
  	STORE_STEP_NUMBER {Logical}
  	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.
  	This keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .TRUE.