ENERGY_WINDOWS
Controls the printing of the DOS from the density matrix. This allows the calculation of the DOS even in density matrix based REAL_TIME_PROPAGATION and LS_SCF. However, it requires a cubically scaling diagonalization of the Hamiltonian. Hartree-Fock NYI, values will be wrong. Careful, the orbitals in rtp/emd are not actually eigenstates of the Hamiltonian. Assumes absence of spin polarization (so far). [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: NUMERIC
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: 3
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)
- EPS_FILTER
Type: real
Default: 1.00000000E-014
Usage: EPS_FILTER 1.0E-6Description: Filtering threshold for sparse matrix operations.
- FILENAME
Type: string
Default: energy-windows
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)
- N_WINDOWS
Type: integer
Default: 100
Usage: N_WINDOWS 200Description: The number of energy windows.
- PRINT_CUBES
Type: logical
Default: F
Lone keyword: T
Usage: PRINT_CUBES .TRUE.Description: Print the energy windows to cube files
- RANGE
Type: real
Default: 1.00000000E+000
Usage: RANGE 1Description: If the RESTRICT_RANGE keyword is set, then all energy widnows will be placed in an interval from from the fermi level minus to the fermi level plus this keyword
- RESTRICT_RANGE
Type: logical
Default: F
Lone keyword: T
Usage: RESTRICT_RANGE .TRUE.Description: Restricts the energy windows to states close to the fermi level
- STRIDE
Type: integer[ ]
Default: 2 2 2
Usage: STRIDE 2 2 2Description: The stride (X,Y,Z) used to write the energy windows cube files (if enabled) (larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or 1 number valid for all components.
- __CONTROL_VAL
Type: integer
Default: 8Description: hidden parameter that controls storage, printing,… of the print_key