Section ALMO_SCF

• Settings for methods based on absolutely localized orbitals (ALMOs). Restricted to closed-shell molecular systems.

• Section path: CP2K_INPUT / FORCE_EVAL / DFT / ALMO_SCF

• This section cannot be repeated.

• This section cites the following reference: [Khaliullin2013]

• Subsections

  • none

• Keywords

  • BLOCKED_EPS_ITER
  • BLOCKED_MAX_ITER
  • BLOCKED_N_DIIS
  • DELOCALIZE_ALGORITHM
  • DELOCALIZE_CONJUGATOR
  • DELOCALIZE_EPS_ITER
  • DELOCALIZE_EPS_LIN_SEARCH
  • DELOCALIZE_MAX_ITER
  • DELOCALIZE_METHOD
  • DELOCALIZE_R_CUTOFF_FACTOR
  • EPS_FILTER

• Keyword descriptions

  BLOCKED_EPS_ITER
  	BLOCKED_EPS_ITER {Real}
  	Target accuracy for the convergence of optimization of block-diagonal ALMOs
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 1.00000000E-05

  BLOCKED_MAX_ITER
  	BLOCKED_MAX_ITER {Integer}
  	Maximum number of SCF iterations for optimization of block-diagonal ALMOs
  	This keyword cannot be repeated and it expects precisely one integer.
  	Default value: 100

  BLOCKED_N_DIIS
  	BLOCKED_N_DIIS {Integer}
  	Number of error vectors to be used in the DIIS optimization procedure of block-diagonal ALMOs
  	This keyword cannot be repeated and it expects precisely one integer.
  	Default value: 7

  DELOCALIZE_ALGORITHM
  	DELOCALIZE_ALGORITHM {Keyword}
  	Specifies the algorithm to update ALMOs.
  	This keyword cannot be repeated and it expects precisely one keyword.
  	Default value: DDIAG
  	List of valid keywords: DDIAG Domain diagonalization PCG Preconditioned conjugate gradient

  DELOCALIZE_CONJUGATOR
  	DELOCALIZE_CONJUGATOR {Keyword}
  	Various methods to compute step directions in the PCG optimization of ALMOs
  	This keyword cannot be repeated and it expects precisely one keyword.
  	Default value: HAGER_ZHANG
  	List of valid keywords: DAI_YUAN Dai and Yuan FLETCHER Fletcher (Conjugate descent) FLETCHER_REEVES Fletcher and Reeves HAGER_ZHANG Hager and Zhang HESTENES_STIEFEL Hestenes and Stiefel LIU_STOREY Liu and Storey POLAK_RIBIERE Polak and Ribiere ZERO Steepest descent

  DELOCALIZE_EPS_ITER
  	DELOCALIZE_EPS_ITER {Real}
  	Target accuracy for the convergence of optimization of ALMOs
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 1.00000000E-05

  DELOCALIZE_EPS_LIN_SEARCH
  	DELOCALIZE_EPS_LIN_SEARCH {Real}
  	Target accuracy of the line search for the PCG optimization of ALMOs
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 1.00000000E-07

  DELOCALIZE_MAX_ITER
  	DELOCALIZE_MAX_ITER {Integer}
  	Maximum number of SCF iterations for optimization of ALMOs
  	This keyword cannot be repeated and it expects precisely one integer.
  	Default value: 100

  DELOCALIZE_METHOD
  	DELOCALIZE_METHOD {Keyword}
  	Methods to treat electron delocalization after block-diagonal ALMOs are computed
  	This keyword cannot be repeated and it expects precisely one keyword.
  	Default value: X_R
  	List of valid keywords: NONE Neglect electron delocalization SCF Fully self-consistent treatment of delocalization SCF_R Spacially restricted self-consistent treatment of delocalization X Single excitation delocalization energy correction X_R Spacially restricted single excitation delocalization energy correction X_THEN_SCF Single excitation delocalization energy correction followed by full SCF procedure

  DELOCALIZE_R_CUTOFF_FACTOR
  	DELOCALIZE_R_CUTOFF_FACTOR {Real}
  	Parameter to calculate the localization radius: R_cutoff = DELOCALIZE_R_CUTOFF_FACTOR*(radius(at1)+radius(at2))
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 1.60000000E+00

  EPS_FILTER
  	EPS_FILTER {Real}
  	Threshold for the sparsity filter
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 1.00000000E-07