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 {Keyword}
  	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 {Keyword}
  	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