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. Printing is activated when the GLOBAL/PRINT_LEVEL of a task is higher than or equal to the level as specified here; to override this comparison, use ON to always print or OFF to never print. Explicitly giving the section without a level or ON or OFF is treated as if SILENT is specified, whereas omitting the section is treated implicitly using the default value. [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 <INTEGER>
Description: How many iteration levels should be written in the same file (no extra information about the actual iteration level is written to the file). Set to 0 to use the current iteration level, 1 to use the next level, …, in the stack of iteration levels (printed by setting the GLOBAL/ITER_LEVEL_VERBOSITY to STACK). [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__
Value must be double-quoted if followed by inline comments.
Usage: FILENAME ./filename
Description: Controls part of the filename for output.
Use
__STD_OUT__(exactly as written here) for the screen or standard logger (stdout).Use
filenameto obtainprojectname-filenamewithprojectnamedefined by &GLOBAL/PROJECT_NAME.Use
./filenameto get a filename with a middle name (if present), iteration numbers and extension always added to the filename.Use
=filenameto getfilenamealways exactly as typed, but 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 <LOGICAL>
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]
POSITION
Type: logical
Default: F
Lone keyword: T
Description: Print the analytic AO matrices <mu|x,y,z|nu> in Bohr, relative to the coordinate origin, in the same AO ordering as OVERLAP and KOHN_SHAM_MATRIX. Only isolated GPW/GAPW systems; not a periodic Berry-phase operator. Use NDIGITS 16 for numerical postprocessing. [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]
SOC
Type: logical
Default: F
Lone keyword: T
Description: Print the three real antisymmetric AO GTH SOC components Vx, Vy, Vz in hartree. The physical orbital operators are iVx, iVy, i*Vz. Requires a restricted, isolated GPW/GAPW calculation with GTH SOC potentials. [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]