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: silent
Description: Level starting at which this property is printed [Edit on GitHub]
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. [Edit on GitHub]
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_LEVELS
Description: How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file) [Edit on GitHub]
COMMUTATOR_HR
Type: logical
Default: F
Lone keyword: T
Description: Controls the printing of the [H,r] commutator matrix [Edit on GitHub]
CORE_HAMILTONIAN
Type: logical
Default: F
Lone keyword: T
Description: If the printkey is activated controls the printing of the hamiltonian matrix [Edit on GitHub]
DENSITY
Type: logical
Default: F
Lone keyword: T
Description: If the printkey is activated controls the printing of the density (P) matrix [Edit on GitHub]
DERIVATIVES
Type: logical
Default: F
Lone keyword: T
Description: If the printkey is activated controls the printing of derivatives (for the matrixes that support this) [Edit on GitHub]
EFG
Type: logical
Default: F
Lone keyword: T
Description: If the printkey is activated controls the printing of the electric field gradient matrices [Edit on GitHub]
FERMI_CONTACT
Type: logical
Default: F
Lone keyword: T
Description: If the printkey is activated controls the printing of the Fermi contact matrix [Edit on GitHub]
FILENAME
Type: string
Default: __STD_OUT__
Usage: FILENAME ./filename
Description: 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. [Edit on GitHub]
KINETIC_ENERGY
Type: logical
Default: F
Lone keyword: T
Description: If the printkey is activated controls the printing of the kinetic energy matrix [Edit on GitHub]
KOHN_SHAM_MATRIX
Type: logical
Default: F
Lone keyword: T
Description: If the printkey is activated controls the printing of the Kohn-Sham matrix [Edit on GitHub]
LOG_PRINT_KEY
Type: logical
Default: F
Lone keyword: T
Usage: LOG_PRINT_KEY
Description: This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written) [Edit on GitHub]
MATRIX_VXC
Type: logical
Default: F
Lone keyword: T
Description: If the printkey is activated compute and print the matrix of the exchange and correlation potential. Only the GGA part for GPW is printed [Edit on GitHub]
NDIGITS
Type: integer
Default: 6
Description: Specify the number of digits used to print the AO matrices [Edit on GitHub]
OCE_HARD
Type: logical
Default: F
Lone keyword: T
Description: If the printkey is activated controls the printing of the OCE HARD matrix [Edit on GitHub]
OCE_SOFT
Type: logical
Default: F
Lone keyword: T
Description: If the printkey is activated controls the printing of the OCE SOFT matrix [Edit on GitHub]
OMIT_HEADERS
Type: logical
Default: F
Lone keyword: T
Description: Print only the matrix data, not the row and column headers [Edit on GitHub]
ORTHO
Type: logical
Default: F
Lone keyword: T
Description: If the printkey is activated controls the printing of the orthogonalization matrix [Edit on GitHub]
OVERLAP
Type: logical
Default: F
Lone keyword: T
Description: If the printkey is activated controls the printing of the overlap matrix [Edit on GitHub]
POTENTIAL_ENERGY
Type: logical
Default: F
Lone keyword: T
Description: If the printkey is activated controls the printing of the potential energy matrix [Edit on GitHub]
PSO
Type: logical
Default: F
Lone keyword: T
Description: If the printkey is activated controls the printing of the paramagnetic spin-orbit matrices [Edit on GitHub]
W_MATRIX
Type: logical
Default: F
Lone keyword: T
Description: If the printkey is activated controls the printing of the w matrix [Edit on GitHub]
W_MATRIX_AUX_FIT
Type: logical
Default: F
Lone keyword: T
Description: If the printkey is activated controls the printing of the w matrix [Edit on GitHub]
__CONTROL_VAL
Type: integer
Default: 8
Description: hidden parameter that controls storage, printing,… of the print_key [Edit on GitHub]