AO_MATRICES

Controls the printing of the ao (i.e. contracted gaussian) matrices (debug). [Edit on GitHub]

Subsections

• EACH

Keywords

• SECTION_PARAMETERS

• ADD_LAST

• COMMON_ITERATION_LEVELS

• COMMUTATOR_HR

• CORE_HAMILTONIAN

• DENSITY

• DERIVATIVES

• EFG

• FERMI_CONTACT

• FILENAME

• KINETIC_ENERGY

• KOHN_SHAM_MATRIX

• LOG_PRINT_KEY

• MATRIX_VXC

• NDIGITS

• OCE_HARD

• OCE_SOFT

• OMIT_HEADERS

• ORTHO

• OVERLAP

• POTENTIAL_ENERGY

• PSO

• W_MATRIX

• W_MATRIX_AUX_FIT

• __CONTROL_VAL

Keyword descriptions

SECTION_PARAMETERS: enum = DEBUG

Lone keyword: SILENT

Usage: silent

Valid values:

• ON

• OFF

• SILENT

• LOW

• MEDIUM

• HIGH

• DEBUG

Level starting at which this property is printed [Edit on GitHub]

ADD_LAST: enum = NO

Usage: ADD_LAST (NO|NUMERIC|SYMBOLIC)

Valid values:

• NO Do not mark last iteration specifically

• NUMERIC Mark last iteration with its iteration number

• SYMBOLIC Mark last iteration with lowercase letter l

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]

COMMON_ITERATION_LEVELS: integer = 0

Usage: COMMON_ITERATION_LEVELS

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: logical = F

Lone keyword: T

Controls the printing of the [H,r] commutator matrix [Edit on GitHub]

CORE_HAMILTONIAN: logical = F

Lone keyword: T

If the printkey is activated controls the printing of the hamiltonian matrix [Edit on GitHub]

DENSITY: logical = F

Lone keyword: T

If the printkey is activated controls the printing of the density (P) matrix [Edit on GitHub]

DERIVATIVES: logical = F

Lone keyword: T

If the printkey is activated controls the printing of derivatives (for the matrixes that support this) [Edit on GitHub]

EFG: logical = F

Lone keyword: T

If the printkey is activated controls the printing of the electric field gradient matrices [Edit on GitHub]

FERMI_CONTACT: logical = F

Lone keyword: T

If the printkey is activated controls the printing of the Fermi contact matrix [Edit on GitHub]

FILENAME: string = __STD_OUT__

Usage: FILENAME ./filename

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: logical = F

Lone keyword: T

If the printkey is activated controls the printing of the kinetic energy matrix [Edit on GitHub]

KOHN_SHAM_MATRIX: logical = F

Lone keyword: T

If the printkey is activated controls the printing of the kohn-sham matrix [Edit on GitHub]

LOG_PRINT_KEY: logical = F

Lone keyword: T

Usage: LOG_PRINT_KEY

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: logical = F

Lone keyword: T

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: integer = 6

Specify the number of digits used to print the AO matrices [Edit on GitHub]

OCE_HARD: logical = F

Lone keyword: T

If the printkey is activated controls the printing of the OCE HARD matrix [Edit on GitHub]

OCE_SOFT: logical = F

Lone keyword: T

If the printkey is activated controls the printing of the OCE SOFT matrix [Edit on GitHub]

OMIT_HEADERS: logical = F

Lone keyword: T

Print only the matrix data, not the row and column headers [Edit on GitHub]

ORTHO: logical = F

Lone keyword: T

If the printkey is activated controls the printing of the orthogonalization matrix [Edit on GitHub]

OVERLAP: logical = F

Lone keyword: T

If the printkey is activated controls the printing of the overlap matrix [Edit on GitHub]

POTENTIAL_ENERGY: logical = F

Lone keyword: T

If the printkey is activated controls the printing of the potential energy matrix [Edit on GitHub]

PSO: logical = F

Lone keyword: T

If the printkey is activated controls the printing of the paramagnetic spin-orbit matrices [Edit on GitHub]

W_MATRIX: logical = F

Lone keyword: T

If the printkey is activated controls the printing of the w matrix [Edit on GitHub]

W_MATRIX_AUX_FIT: logical = F

Lone keyword: T

If the printkey is activated controls the printing of the w matrix [Edit on GitHub]

__CONTROL_VAL: integer = 8

hidden parameter that controls storage, printing,… of the print_key [Edit on GitHub]