MO_CUBES
Controls the printing of the molecular orbitals (MOs) as cube files. It can be used during a Real Time calculation to print the MOs. In this case, the density corresponding to the time dependent MO is printed instead of the wave-function. [Edit on GitHub]
Subsections
Keywords
Keyword descriptions
- SECTION_PARAMETERS
Type: enum
Default: HIGH
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
- APPEND
Type: logical
Default: F
Lone keyword: TDescription: append the cube files when they already exist
- 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.
- HOMO_LIST
Type: integer[ ]
Repeatable: yes
Usage: HOMO_LIST {integer} {integer} .. {integer}Description: If the printkey is activated controls the index of homos dumped as openPMD, eigenvalues are always all dumped. It overrides nhomo.
Mentions: ⭐Molecular orbitals output
- 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)
- MAX_FILE_SIZE_MB
Type: real
Default: 0.00000000E+000
Usage: MAX_FILE_SIZE_MB 1.5Description: Limits the size of the cube file by choosing a suitable stride. Zero means no limit.
Mentions: ⭐Molecular orbitals output
- NHOMO
Type: integer
Default: 1Description: If the printkey is activated controls the number of homos that dumped as cube (-1=all), eigenvalues are always all dumped
Mentions: ⭐Molecular orbitals output
- NLUMO
Type: integer
Default: 0Description: If the printkey is activated controls the number of lumos that are printed and dumped as cube (-1=all)
Mentions: ⭐Molecular orbitals output
- STRIDE
Type: integer[ ]
Default: 2 2 2
Usage: STRIDE 1 1 1Description: The stride (X,Y,Z) used to write the cube file (larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or 1 number valid for all components.
Mentions: ⭐Molecular orbitals output
- WRITE_CUBE
Type: logical
Default: T
Lone keyword: TDescription: If the MO cube file should be written. If false, the eigenvalues are still computed. Can also be useful in combination with STM calculations
Mentions: ⭐Molecular orbitals output
- __CONTROL_VAL
Type: integer
Default: 8Description: hidden parameter that controls storage, printing,… of the print_key