MO_OPENPMD
Controls the printing of the molecular orbitals (MOs) as openPMD 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: 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
- 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)
- NHOMO
Type: integer
Default: 1Description: If the printkey is activated controls the number of homos that dumped as openPMD (-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 openPMD (-1=all)
Mentions: ⭐Molecular orbitals output
- OPENPMD_CFG
Type: string
Default: {}Description: Inline runtime config for openPMD output. Note that inline specifications are subject to restrictions imposed by the input file format, making this option useful only for very simple use cases. Refer to OPENPMD_CFG_FILE for anything else.
Mentions: ⭐Molecular orbitals output
- OPENPMD_CFG_FILE
Type: string
Description: Runtime config file for openPMD output. This parameter takes precedence over OPENPMD_CFG.
Mentions: ⭐Molecular orbitals output
- OPENPMD_EXTENSION
Type: string
Default: _%06T..bp5Description: Filename extension for openPMD files, including the dot and (for optionally activating file encoding) a file expansion pattern.
- STRIDE
Type: integer[ ]
Default: 1 1 1
Usage: STRIDE 2 2 2Description: The stride (X,Y,Z) used to write the openPMD file (larger values result in smaller openPMD files). You can provide 3 numbers (for X,Y,Z) or 1 number valid for all components.
Mentions: ⭐Molecular orbitals output
- WRITE_OPENPMD
Type: logical
Default: T
Lone keyword: TDescription: If the MO openPMD file should be written. If false, the eigenvalues are still computed. Can also be useful in combination with STM calculations
- __CONTROL_VAL
Type: integer
Default: 8Description: hidden parameter that controls storage, printing,… of the print_key