ENERGY_DECOMPOSITION_ANALYSIS
References: Eriksen2020
Controls energy decomposition analysis [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: 1
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)
- DETAILED_ENERGY
Type: logical
Default: F
Lone keyword: T
Usage: DETAILED_ENERGY {logical}Description: Calculate detailed atomic decomposition energies.
- EWALD_ALPHA_PARAMETER
Type: real
Default: 0.00000000E+000
Usage: EWALD_ALPHA_PARAMETER alphaDescription: Calculate Energy Decomposition for a specific alpha value. alpha = 1/(2*rc**2), see GTH pseudopotentials.
- FILENAME
Type: string
Default: __STD_OUT__
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)
- REFERENCE_ORB_CANONICAL
Type: logical
Default: T
Lone keyword: T
Usage: REFERENCE_ORB_CANONICAL {logical}Description: Use reference orbitals in canonical form.
- SKIP_LOCALIZATION
Type: logical
Default: F
Lone keyword: T
Usage: SKIP_LOCALIZATION {logical}Description: Don’t localize the MOs.
- __CONTROL_VAL
Type: integer
Default: 8Description: hidden parameter that controls storage, printing,… of the print_key