Section OPT_EMBED

• This section specifies optional parameters for DFT embedding potential optimization.

• Section path: CP2K_INPUT / FORCE_EVAL / DFT / QS / OPT_EMBED

• This section cannot be repeated.

• Subsections

  • EMBED_DENS_DIFF
  • EMBED_POT_CUBE
  • EMBED_POT_VECTOR
  • WRITE_SIMPLE_GRID

• Keywords

  • CHARGE_DISTR_WIDTH
  • DENS_CONV_INT
  • DENS_CONV_MAX
  • EMBED_CUBE_FILE_NAME
  • EMBED_RESTART_FILE_NAME
  • EMBED_SPIN_CUBE_FILE_NAME
  • FAB
  • GRID_OPT
  • LEEUWEN-BAERENDS
  • N_ITER
  • OPTIMIZER
  • POT_GUESS
  • READ_EMBED_POT
  • READ_EMBED_POT_CUBE
  • REG_LAMBDA
  • SPIN_DENS_CONV_INT
  • SPIN_DENS_CONV_MAX
  • TRUST_RAD
  • VW_CUTOFF
  • VW_SMOOTH_CUT_RANGE

• Keyword descriptions

  CHARGE_DISTR_WIDTH
  	CHARGE_DISTR_WIDTH {Real}
  	Width of the Gaussian representing point charges. To be used with ADD_COULOMB_POT.
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 1.12490000E+000

  DENS_CONV_INT
  	DENS_CONV_INT {Real}
  	Convergence criterion for the integrated electron density difference.
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 1.00000000E-001

  DENS_CONV_MAX
  	DENS_CONV_MAX {Real}
  	Convergence criterion for the maximum electron density difference.
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 1.00000000E-002

  EMBED_CUBE_FILE_NAME
  	EMBED_CUBE_FILE_NAME {String}
  	Root of the file name where to read the embedding potential (guess) as a cube.
  	This keyword cannot be repeated and it expects precisely one string.

  EMBED_RESTART_FILE_NAME
  	EMBED_RESTART_FILE_NAME {String}
  	Root of the file name where to read the embedding potential guess.
  	This keyword cannot be repeated and it expects precisely one string.

  EMBED_SPIN_CUBE_FILE_NAME
  	EMBED_SPIN_CUBE_FILE_NAME {String}
  	Root of the file name where to read the spin part of the embedding potential (guess) as a cube.
  	This keyword cannot be repeated and it expects precisely one string.

  FAB
  	FAB {Logical}
  	Finzel-Ayers-Bultinck iterative update. Generally, not reliable.
  	This keyword cannot be repeated and it expects precisely one logical.
  	Default value: .FALSE.

  GRID_OPT
  	GRID_OPT {Logical}
  	Optimize embedding potential on the grid.
  	This keyword cannot be repeated and it expects precisely one logical.
  	Default value: .TRUE.

  LEEUWEN-BAERENDS
  	LEEUWEN-BAERENDS {Logical}
  	Van Leeuwen-Baerends iterative update. Alternative to Wu-Yang optimizer. Use only with ADD_CONTST_POT.
  	This keyword cannot be repeated and it expects precisely one logical.
  	Default value: .FALSE.

  N_ITER
  	N_ITER {Integer}
  	Maximum number of iterations in the optimization procedure.
  	This keyword cannot be repeated and it expects precisely one integer.
  	Default value: 50

  OPTIMIZER
  	OPTIMIZER {Keyword}
  	Optimize embedding potential.
  	This keyword cannot be repeated and it expects precisely one keyword.
  	Default value: STEEPEST_DESCENT
  	List of valid keywords: LEVEL_SHIFT Level shift. QUASI_NEWTON Quasi-Newton. STEEPEST_DESCENT Steepest descent.

  POT_GUESS
  	POT_GUESS {Keyword}
  	Specifies the guess of the embedding potential. For optimization in finite basis (not grid optimization) in is a constant part to be added to the one in finite basis.
  	This keyword cannot be repeated and it expects precisely one keyword.
  	Default value: NONE
  	List of valid keywords: DIFF Initial density difference. A euristic but working approach. FERMI_AMALDI Fermi-Amaldi potential. More rigorous than DIFF, although less efficient. NONE Initial guess is zero grid. RESP Coulomb interaction between the subsystem using RESP charges) on the total system.

  READ_EMBED_POT
  	READ_EMBED_POT {Logical}
  	Read the embedding potential restart vector as a guess.
  	This keyword cannot be repeated and it expects precisely one logical.
  	Default value: .FALSE.

  READ_EMBED_POT_CUBE
  	READ_EMBED_POT_CUBE {Logical}
  	Read the embedding potential (restart) from the cube file.
  	This keyword cannot be repeated and it expects precisely one logical.
  	Default value: .FALSE.

  REG_LAMBDA
  	REG_LAMBDA {Real}
  	Parameter for Yang's regularization involving kinetic matrix.
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 1.00000000E-004

  SPIN_DENS_CONV_INT
  	SPIN_DENS_CONV_INT {Real}
  	Convergence criterion for the integrated electron density difference.
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 1.00000000E-001

  SPIN_DENS_CONV_MAX
  	SPIN_DENS_CONV_MAX {Real}
  	Convergence criterion for the maximum electron density difference.
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 1.00000000E-002

  TRUST_RAD
  	TRUST_RAD {Real}
  	Maximum number of iterations in the optimization procedure.
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 5.00000000E-001

  VW_CUTOFF
  	VW_CUTOFF {Real}
  	Cutoff for von Weizsacker potential in the FAB optimization procedure.
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 1.00000000E-002

  VW_SMOOTH_CUT_RANGE
  	VW_SMOOTH_CUT_RANGE {Real}
  	Smooth cutoff range for von Weizsacker potential in the FAB optimization procedure.
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 1.00000000E+000