Section BLOCK_DENSITY_MATRIX_METHOD

• Parameters needed to set wavefunction fitting

• Section path: CP2K_INPUT / FORCE_EVAL / DFT / AUXILIARY_DENSITY_MATRIX_METHOD / BLOCK_DENSITY_MATRIX_METHOD

• This section cannot be repeated and cannot be optional.

• Subsections

  • BLOCK

• Keywords

  • BASIS_PROJECTION
  • PURIFICATION

• Keyword descriptions

  BASIS_PROJECTION
  	BASIS_PROJECTION ON
  	Defines usage of auxiliary basis set
  	This optional keyword cannot be repeated and it expects precisely one keyword.
  	Default value: ON
  	List of valid keywords: OFF Use primary basis ON Use auxiliary basis

  PURIFICATION
  	PURIFICATION ON
  	Method that shall be used for Purification
  	This optional keyword cannot be repeated and it expects precisely one keyword.
  	Default value: FULL
  	List of valid keywords: BLOCKED Apply blocked McWeeny purification via general Cauchy representation FULL Apply full McWeeny purification via general Cauchy representation OFF Do not apply any purification