NTO_ANALYSIS
Perform a natural transition orbital analysis, i.e. the transition density matrix \(T^{(n)}=\left( \begin{array}{cc}0& {X}^{(n)}\\ \left({Y}^{(n)} \right)^T & 0\end{array} \right)\) is decomposed into its singular values \(T^{(n)} = {U}^{(n)} {\Lambda^{(n)}} \left({V}^{(n)}\right)^T\) in order to compute the NTO pairs \(\phi_I^{(n)}(\mathbf{r}_e) = \sum_{p=1}^{N_b} \varphi_p(\mathbf{r}_e) V_{p,I}^{(n)}\) for the electron and \(\chi_I^{(n)}(\mathbf{r}_h) = \sum_{q=1}^{N_b} \varphi_q(\mathbf{r}_h) U_{q,I}^{(n)}\) for the hole. [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
- 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)
- CUBE_FILES
Type: logical
Default: T
Lone keyword: T
Usage: CUBE_FILES {logical}Description: Print NTOs on Cube Files
- EPS_NTO_EIGVAL
Type: real
Default: 1.00000000E-002
Usage: EPS_NTO_EIGVAL 0.01Description: Threshold for NTO eigenvalues, i.e. only \({\left(\lambda_I^{(n)}\right)}^2\) > EPS_NTO_EIGVAL are considered.
- EPS_OSC_STR
Type: real
Default: -1.00000000E+000
Usage: EPS_OSC_STR 0.01Description: Threshold of oscillator strengths \(f^{(n)}\) for an excitation level. In case, the excitation level n has a smaller oscillator strength, the NTOs for this excitation level are not printed.
- FILENAME
Type: string
Default: BSE-NTO_ANALYSIS
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)
- NUM_PRINT_EXC_NTOS
Type: integer
Default: -1
Usage: NUM_PRINT_EXC_NTOS 5Description: Number of excitation level \(n\) up to which NTOs are printed. By default, this is set to NUM_PRINT_EXC. Negative or too large NUM_PRINT_EXC_NTOS defaults to NUM_PRINT_EXC.
- STATE_LIST
Type: integer[ ]
Usage: STATE_LIST {integer} {integer} .. {integer}Description: Specifies a list of excitation levels \(n\) for which NTOs are printed. Overrides NUM_PRINT_EXC_NTOS.
- STRIDE
Type: integer[ ]
Default: 2 2 2
Usage: STRIDE 2 2 2Description: The stride (X,Y,Z) used to write the cube file (larger values result in smaller cube files). 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