Section AUXILIARY_DENSITY_MATRIX_METHOD

• Parameters needed to set wavefunction fitting

• Section path: CP2K_INPUT / FORCE_EVAL / DFT / AUXILIARY_DENSITY_MATRIX_METHOD

• This section cannot be repeated and cannot be optional.

• This section cites the following reference: [Guidon2010]

• Subsections

  • BLOCK_DENSITY_MATRIX_METHOD

• Keywords

  • ADMM_PURIFICATION_METHOD
  • METHOD

• Keyword descriptions

  ADMM_PURIFICATION_METHOD
  	ADMM_PURIFICATION_METHOD NONE
  	Method that shall be used for wavefunction fitting. Use MO_DIAG for MD.
  	This optional keyword cannot be repeated and it expects precisely one keyword.
  	Default value: MO_DIAG
  	List of valid keywords: CAUCHY Apply McWeeny purification via general Cauchy representation CAUCHY_SUBSPACE Apply McWeeny purification via Cauchy representation in occupied subspace 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
  	This keyword cites the following reference: [Guidon2010]

  METHOD
  	METHOD BASIS_PROJECTION
  	Method that shall be used for wavefunction fitting. Use BASIS_PROJECTION for MD.
  	This optional 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 BLOCK_DENSITY_MATRIX Construct auxiliary density from a blocked Fock matrix
  	This keyword cites the following reference: [Guidon2010]