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.

• 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

• Keyword descriptions

  SECTION_PARAMETERS
  	&AO_MATRICES {Keyword}
  	Level starting at which this property is printed
  	This 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 {Keyword}
  	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.
  	This keyword cannot be repeated and it expects precisely one keyword.
  	Default value: NO
  	List of valid keywords: NO Do not mark last iteration specifically NUMERIC Mark last iteration with its iteration number SYMBOLIC Mark last iteration with lowercase letter l

  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 keyword cannot be repeated and it expects precisely one integer.
  	Default value: 0

  COMMUTATOR_HR
  	COMMUTATOR_HR {Logical}
  	Controls the printing of the [H,r] commutator matrix
  	This keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .FALSE.

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

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

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

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

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

  FILENAME
  	FILENAME {String}
  	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 keyword cannot be repeated and it expects precisely one string.
  	Default value: __STD_OUT__

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

  MATRIX_VXC
  	MATRIX_VXC {Logical}
  	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 keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .FALSE.

  NDIGITS
  	NDIGITS {Integer}
  	Specify the number of digits used to print the AO matrices
  	This keyword cannot be repeated and it expects precisely one integer.
  	Default value: 6

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

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

  OMIT_HEADERS
  	OMIT_HEADERS {Logical}
  	Print only the matrix data, not the row and column headers
  	This keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .FALSE.

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

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

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

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

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