NEIGHBOR_LISTS
Controls the printing of the neighbor lists [Edit on GitHub]
Subsections
Keywords
Keyword descriptions
- SECTION_PARAMETERS
Type: enum
Default: DEBUG
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
- 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.
- 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)
- SAB_AUX_FIT
Type: logical
Default: F
Lone keyword: TDescription: Activates the printing of the orbital orbital neighbor lists wavefunction fitting basis, i.e. the overlap neighbor lists
- SAB_AUX_FIT_VS_ORB
Type: logical
Default: F
Lone keyword: TDescription: Activates the printing of the orbital orbital mixed neighbor lists of wavefunction fitting basis, and the orbital basis, i.e. the overlap neighbor lists
- SAB_CN
Type: logical
Default: F
Lone keyword: TDescription: Activates the printing of the neighbor lists used for coordination numbers in vdW DFT-D3
- SAB_CNEO
Type: logical
Default: F
Lone keyword: TDescription: Activates the printing of the nuclear orbital nuclear repulsion neighbor lists (erfc potential)
- SAB_CORE
Type: logical
Default: F
Lone keyword: TDescription: Activates the printing of core interaction neighbor lists
- SAB_LRC
Type: logical
Default: F
Lone keyword: TDescription: Activates the printing of the long-range SE correction neighbor lists (only when doing long-range SE with integral scheme KDSO and KDSO-d)
- SAB_ORB
Type: logical
Default: F
Lone keyword: TDescription: Activates the printing of the orbital orbital neighbor lists, i.e. the overlap neighbor lists
- SAB_SCP
Type: logical
Default: F
Lone keyword: TDescription: Activates the printing of the vdW SCP neighbor lists
- SAB_SE
Type: logical
Default: F
Lone keyword: TDescription: Activates the printing of the two-center neighbor lists for Coulomb type interactions in NDDO
- SAB_TBE
Type: logical
Default: F
Lone keyword: TDescription: Activates the printing of the DFTB Ewald neighbor lists
- SAB_VDW
Type: logical
Default: F
Lone keyword: TDescription: Activates the printing of the vdW neighbor lists (from DFT, DFTB, SE), i.e. the dispersion neighbor lists
- SAB_XB
Type: logical
Default: F
Lone keyword: TDescription: Activates the printing of XB interaction from (xTB) neighbor lists
- SAB_XTBE
Type: logical
Default: F
Lone keyword: TDescription: Activates the printing of the xTB sr-Coulomb neighbor lists
- SAB_XTB_NONBOND
Type: logical
Default: F
Lone keyword: TDescription: Activates the printing of nonbonded interaction from (xTB) neighbor lists
- SAC_AE
Type: logical
Default: F
Lone keyword: TDescription: Activates the printing of the orbital nuclear attraction neighbor lists (erfc potential)
- SAC_PPL
Type: logical
Default: F
Lone keyword: TDescription: Activates the printing of the orbital GTH-PPL neighbor lists (local part of the Goedecker-Teter-Hutter pseudo potentials)
- SAP_OCE
Type: logical
Default: F
Lone keyword: TDescription: Activates the printing of the orbital PAW-projector neighbor lists (only GAPW)
- SAP_PPNL
Type: logical
Default: F
Lone keyword: TDescription: Activates the printing of the orbital GTH-PPNL neighbor lists (non-local part of the Goedecker-Teter-Hutter pseudo potentials)
- SIP_LIST
Type: logical
Default: F
Lone keyword: TDescription: Activates the printing of RI basis-projector interaction neighbor lists
- SOO_LIST
Type: logical
Default: F
Lone keyword: TDescription: Activates the printing of RI orbital-orbital neighbor lists
- UNIT
Type: string
Default: angstrom
Usage: UNIT angstromDescription: Specify the unit of measurement for the quantity in output. All available CP2K units can be used.
- __CONTROL_VAL
Type: integer
Default: 8Description: hidden parameter that controls storage, printing,… of the print_key