Section AUXILIARY_DENSITY_MATRIX_METHOD

• Parameters needed for the ADMM method.

• Section path: CP2K_INPUT / FORCE_EVAL / DFT / AUXILIARY_DENSITY_MATRIX_METHOD

• This section cannot be repeated.

• This section cites the following reference: [Guidon2010]

• Subsections

  • none

• Keywords

  • ADMM_PURIFICATION_METHOD
  • BLOCK_LIST
  • EPS_FILTER
  • EXCH_CORRECTION_FUNC
  • EXCH_SCALING_MODEL
  • METHOD
  • OPTX_A1
  • OPTX_A2
  • OPTX_GAMMA

• Keyword descriptions

  ADMM_PURIFICATION_METHOD
  	ADMM_PURIFICATION_METHOD {Keyword}
  	Method that shall be used for wavefunction fitting. Use MO_DIAG for MD.
  	This keyword cannot be repeated and it expects precisely one keyword.
  	Default value: MO_DIAG
  	List of valid keywords: CAUCHY Perform purification via general Cauchy representation CAUCHY_SUBSPACE Perform purification via Cauchy representation in occupied subspace MCWEENY Perform original McWeeny purification via matrix multiplications MO_DIAG Calculate MO derivatives via Cauchy representation by diagonalization MO_NO_DIAG Calculate MO derivatives via Cauchy representation by inversion NONE Do not apply any purification NONE_DM Do not apply any purification, works directly with density matrix

  BLOCK_LIST
  	BLOCK_LIST {Integer} ... or a range {Integer}..{Integer}
  	Specifies a list of atoms.
  	This keyword can be repeated and it expects a list of integers.

  EPS_FILTER
  	EPS_FILTER {Real}
  	Define accuracy of DBCSR operations
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 0.00000000E+000

  EXCH_CORRECTION_FUNC
  	EXCH_CORRECTION_FUNC {Keyword}
  	Exchange functional which is used for the ADMM correction. LibXC implementations require linking with LibXC
  	This keyword cannot be repeated and it expects precisely one keyword.
  	Default value: DEFAULT
  	List of valid keywords: BECKE88X Use Becke88X functional for exchange correction. BECKE88X_LIBXC Use Becke88X functional (LibXC implementation) for exchange correction. DEFAULT Use PBE-based corrections according to the chosen interaction operator. DEFAULT_LIBXC Use PBE-based corrections (LibXC where possible) to the chosen interaction operator. NONE No correction: X(D)-x(d)-> 0. OPTX Use OPTX functional for exchange correction. OPTX_LIBXC Use OPTX functional (LibXC implementation) for exchange correction. PBEX Use PBEX functional for exchange correction. PBEX_LIBXC Use PBEX functional (LibXC implementation) for exchange correction.

  EXCH_SCALING_MODEL
  	EXCH_SCALING_MODEL {Keyword}
  	Scaling of the exchange correction calculated by the auxiliary density matrix.
  	This keyword cannot be repeated and it expects precisely one keyword.
  	Default value: NONE
  	List of valid keywords: MERLOT Exchange scaling according to Merlot (2014) NONE No scaling is enabled, refers to methods ADMM1, ADMM2 or ADMMQ.

  METHOD
  	METHOD {Keyword}
  	Method that shall be used for wavefunction fitting. Use BASIS_PROJECTION for MD.
  	This keyword cannot be repeated and it expects precisely one keyword.
  	Default value: BASIS_PROJECTION
  	List of valid keywords: BASIS_PROJECTION Construct auxiliary density matrix from auxiliary basis. BLOCKED_PROJECTION Construct auxiliary density from a blocked Fock matrix. BLOCKED_PROJECTION_PURIFY_FULL Construct auxiliary density from a blocked Fock matrix, but use the original matrix for purification. CHARGE_CONSTRAINED_PROJECTION Construct auxiliary density from auxiliary basis enforcing charge constrain.

  OPTX_A1
  	OPTX_A1 {Real}
  	OPTX a1 coefficient
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 1.05151000E+000

  OPTX_A2
  	OPTX_A2 {Real}
  	OPTX a2 coefficient
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 1.43169000E+000

  OPTX_GAMMA
  	OPTX_GAMMA {Real}
  	OPTX gamma coefficient
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 6.00000000E-003