AO_MATRICES
Controls the printing of the ao (i.e. contracted gaussian) matrices (debug). [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: 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)
- COMMUTATOR_HR
Type: logical
Default: F
Lone keyword: TDescription: Controls the printing of the [H,r] commutator matrix
- CORE_HAMILTONIAN
Type: logical
Default: F
Lone keyword: TDescription: If the printkey is activated controls the printing of the hamiltonian matrix
- DENSITY
Type: logical
Default: F
Lone keyword: TDescription: If the printkey is activated controls the printing of the density (P) matrix
- DERIVATIVES
Type: logical
Default: F
Lone keyword: TDescription: If the printkey is activated controls the printing of derivatives (for the matrixes that support this)
- EFG
Type: logical
Default: F
Lone keyword: TDescription: If the printkey is activated controls the printing of the electric field gradient matrices
- FERMI_CONTACT
Type: logical
Default: F
Lone keyword: TDescription: If the printkey is activated controls the printing of the Fermi contact matrix
- 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.
- KINETIC_ENERGY
Type: logical
Default: F
Lone keyword: TDescription: If the printkey is activated controls the printing of the kinetic energy matrix
- KOHN_SHAM_MATRIX
Type: logical
Default: F
Lone keyword: TDescription: If the printkey is activated controls the printing of the Kohn-Sham matrix
- 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)
- MATRIX_VXC
Type: logical
Default: F
Lone keyword: TDescription: If the printkey is activated compute and print the matrix of the exchange and correlation potential. Only the GGA part for GPW is printed
- NDIGITS
Type: integer
Default: 6Description: Specify the number of digits used to print the AO matrices
- OCE_HARD
Type: logical
Default: F
Lone keyword: TDescription: If the printkey is activated controls the printing of the OCE HARD matrix
- OCE_SOFT
Type: logical
Default: F
Lone keyword: TDescription: If the printkey is activated controls the printing of the OCE SOFT matrix
- OMIT_HEADERS
Type: logical
Default: F
Lone keyword: TDescription: Print only the matrix data, not the row and column headers
- ORTHO
Type: logical
Default: F
Lone keyword: TDescription: If the printkey is activated controls the printing of the orthogonalization matrix
- OVERLAP
Type: logical
Default: F
Lone keyword: TDescription: If the printkey is activated controls the printing of the overlap matrix
- POTENTIAL_ENERGY
Type: logical
Default: F
Lone keyword: TDescription: If the printkey is activated controls the printing of the potential energy matrix
- PSO
Type: logical
Default: F
Lone keyword: TDescription: If the printkey is activated controls the printing of the paramagnetic spin-orbit matrices
- W_MATRIX
Type: logical
Default: F
Lone keyword: TDescription: If the printkey is activated controls the printing of the w matrix
- W_MATRIX_AUX_FIT
Type: logical
Default: F
Lone keyword: TDescription: If the printkey is activated controls the printing of the w matrix
- __CONTROL_VAL
Type: integer
Default: 8Description: hidden parameter that controls storage, printing,… of the print_key