Section PAO

• Polarize Atomic Orbital Method

• Section path: CP2K_INPUT / FORCE_EVAL / DFT / LS_SCF / PAO

• This section cannot be repeated.

• This section cites the following reference: [Berghold2002]

• Subsections

  • LINE_SEARCH
  • PRINT

• Keywords

  • CG_INIT_STEPS
  • CHECK_GRADIENT_FULL_TOL
  • CHECK_GRADIENT_PARAM_TOL
  • CHECK_UNITARY_TOL
  • EPS_PAO
  • MAX_CYCLES
  • MAX_OUTER_PAO
  • MAX_PAO
  • MIN_STEP
  • MIXING
  • PARAMETERIZATION
  • PREOPT_DM_FILE
  • READ_RESTART
  • SEED

• Keyword descriptions

  CG_INIT_STEPS
  	CG_INIT_STEPS {Integer}
  	Number of steepest descent steps before starting the conjugate gradients optimization.
  	This keyword cannot be repeated and it expects precisely one integer.
  	Default value: 1

  CHECK_GRADIENT_FULL_TOL
  	CHECK_GRADIENT_FULL_TOL {Real}
  	Tolerance for check of full analytic gradient against the numeric one. Negative values mean don't check at all.
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: -1.00000000E+000

  CHECK_GRADIENT_PARAM_TOL
  	CHECK_GRADIENT_PARAM_TOL {Real}
  	Tolerance for check of analytic gradient of parametrization against the numeric one. Negative values mean don't check at all.
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: -1.00000000E+000

  CHECK_UNITARY_TOL
  	CHECK_UNITARY_TOL {Real}
  	Check if rotation matrix is unitary. Negative values mean don't check at all.
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: -1.00000000E+000

  EPS_PAO
  	EPS_PAO {Real}
  	Convergence criteria for PAO optimization.
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 1.00000000E-005

  MAX_CYCLES
  	MAX_CYCLES {Integer}
  	Maximum number of PAO line search cycles for a given hamiltonian.
  	This keyword cannot be repeated and it expects precisely one integer.
  	Default value: 1000

  MAX_OUTER_PAO
  	MAX_OUTER_PAO {Integer}
  	Number of steps after which the CG is reseted in any case.
  	This keyword cannot be repeated and it expects precisely one integer.
  	Default value: 150

  MAX_PAO
  	MAX_PAO {Integer}
  	Maximum number of PAO basis optimization steps.
  	This keyword cannot be repeated and it expects precisely one integer.
  	Default value: 1000

  MIN_STEP
  	MIN_STEP {Real}
  	Save guard agains noisy gradients
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 1.00000000E-005

  MIXING
  	MIXING {Real}
  	Mixing fraction of new and old solutions after CG
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 1.00000000E+000

  PARAMETERIZATION
  	PARAMETERIZATION {Keyword}
  	Parametrization of the mapping between the primary and the PAO basis.
  	This keyword cannot be repeated and it expects precisely one keyword.
  	Default value: ROTINV
  	List of valid keywords: EXP Original matrix exponential parametrization FOCK Fock matrix parametrization ROTINV Rotational invariant parametrization

  PREOPT_DM_FILE
  	PREOPT_DM_FILE {Word}
  	Read pre-optimized density matrix from given file.
  	This keyword cannot be repeated and it expects precisely one word.

  READ_RESTART
  	READ_RESTART {Word}
  	Reads given files as restart for PAO basis
  	This keyword cannot be repeated and it expects precisely one word.
  	Default value: restart.pao

  SEED
  	SEED {Integer}
  	Initial seed used for the pseudo random number generator.
  	This keyword cannot be repeated and it expects precisely one integer.
  	Default value: 42