Section AO_MATRICES

• Controls the printing of the ao (i.e. contracted gaussian) matrices (debug).

• Section path: CP2K_INPUT / FORCE_EVAL / DFT / PRINT / AO_MATRICES

• This section cannot be repeated and can be optional.

• Subsections

  • EACH

• Keywords

  • SECTION_PARAMETERS
  • ADD_LAST
  • COMMON_ITERATION_LEVELS
  • CORE_HAMILTONIAN
  • DENSITY
  • DERIVATIVES
  • EFG
  • FERMI_CONTACT
  • FILENAME
  • KINETIC_ENERGY
  • KOHN_SHAM_MATRIX
  • LOG_PRINT_KEY
  • MATRIX_VXC
  • OCE_HARD
  • OCE_SOFT
  • ORTHO
  • OVERLAP
  • POTENTIAL_ENERGY
  • PSO
  • W_MATRIX
  • W_MATRIX_AUX_FIT

• Keyword descriptions

  SECTION_PARAMETERS
  	SILENT
  	Level starting at which this proprety is printed
  	This optional keyword cannot be repeated and it expects precisely one keyword.
  	Default value: DEBUG
  	List of valid keywords: DEBUG Without description, yet. HIGH Without description, yet. LOW Without description, yet. MEDIUM Without description, yet. OFF Without description, yet. ON Without description, yet. SILENT Without description, yet.

  ADD_LAST
  	ADD_LAST NUMERIC
  	If the last iteration should be added, and if it should be marked symbolically (with 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.
  	This optional keyword cannot be repeated and it expects precisely one keyword.
  	Default value: NO
  	List of valid keywords: NO Without description, yet. NUMERIC Without description, yet. SYMBOLIC Without description, yet.

  COMMON_ITERATION_LEVELS
  	COMMON_ITERATION_LEVELS <INTEGER>
  	How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)
  	This optional keyword cannot be repeated and it expects precisely one integer.
  	Default value: 0

  CORE_HAMILTONIAN
  	If the printkey is activated controls the printing of the hamiltonian matrix
  	This optional keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .FALSE.

  DENSITY
  	If the printkey is activated controls the printing of the density (P) matrix
  	This optional keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .FALSE.

  DERIVATIVES
  	If the printkey is activated controls the printing of derivatives (for the matrixes that support this)
  	This optional keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .FALSE.

  EFG
  	If the printkey is activated controls the printing of the electric field gradient matrices
  	This optional keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .FALSE.

  FERMI_CONTACT
  	If the printkey is activated controls the printing of the Fermi contact matrix
  	This optional keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .FALSE.

  FILENAME
  	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.
  	This optional keyword cannot be repeated and it expects precisely one string.
  	Default value: __STD_OUT__

  KINETIC_ENERGY
  	If the printkey is activated controls the printing of the kinetic energy matrix
  	This optional keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .FALSE.

  KOHN_SHAM_MATRIX
  	If the printkey is activated controls the printing of the kohn-sham matrix
  	This optional keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .FALSE.

  LOG_PRINT_KEY
  	LOG_PRINT_KEY <LOGICAL>
  	This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)
  	This optional keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .FALSE.

  MATRIX_VXC
  	If the printkey is activated compute and print the matrix of the exchange and correlation potential.Only the GGA part for GPW is printed
  	This optional keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .FALSE.

  OCE_HARD
  	If the printkey is activated controls the printing of the OCE HARD matrix
  	This optional keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .FALSE.

  OCE_SOFT
  	If the printkey is activated controls the printing of the OCE SOFT matrix
  	This optional keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .FALSE.

  ORTHO
  	If the printkey is activated controls the printing of the orthogonalization matrix
  	This optional keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .FALSE.

  OVERLAP
  	If the printkey is activated controls the printing of the overlap matrix
  	This optional keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .FALSE.

  POTENTIAL_ENERGY
  	If the printkey is activated controls the printing of the potential energy matrix
  	This optional keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .FALSE.

  PSO
  	If the printkey is activated controls the printing of the paramagnetic spin-orbit matrices
  	This optional keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .FALSE.

  W_MATRIX
  	If the printkey is activated controls the printing of the w matrix
  	This optional keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .FALSE.

  W_MATRIX_AUX_FIT
  	If the printkey is activated controls the printing of the w matrix
  	This optional keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .FALSE.