Section RI_RPA

• Parameters influencing RI-RPA and GW.

• Section path: CP2K_INPUT / FORCE_EVAL / DFT / XC / WF_CORRELATION / RI_RPA

• This section cannot be repeated.

• This section cites the following references: [DelBen2013] [DelBen2015]

• Subsections

  • GW
  • HF
  • RI_AXK

• Keywords

  • SECTION_PARAMETERS
  • ADMM
  • MINIMAX_QUADRATURE
  • MM_STYLE
  • NUM_INTEG_GROUPS
  • PRINT_DGEMM_INFO
  • QUADRATURE_POINTS
  • RI_AXK
  • RSE
  • SCALE_RPA

• Keyword descriptions

  SECTION_PARAMETERS
  	&RI_RPA {Logical}
  	Putting the &RI_RPA section activates RI-RPA calculation.
  	This keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .FALSE.

  ADMM
  	ADMM {Logical}
  	Decide whether to perform ADMM in the exact exchange calc. for RPA and/or GW. The ADMM XC correction is governed by the AUXILIARY_DENSITY_MATRIX_METHOD section in &DFT. In most cases, the Hartree-Fock exchange is not too expensive and there is no need for ADMM, ADMM can however provide significant speedup and memory savings in case of diffuse basis sets. If it is a GW bandgap calculations, RI_SIGMA_X can also be used.
  	This keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .FALSE.

  MINIMAX_QUADRATURE
  	MINIMAX_QUADRATURE {Logical}
  	Use the Minimax quadrature scheme for performing the numerical integration. Maximum number of quadrature point limited to 20.
  	This keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .FALSE.
  	Alias names for this keyword: MINIMAX

  MM_STYLE
  	MM_STYLE {Keyword}
  	Matrix multiplication style for the Q matrix.
  	This keyword cannot be repeated and it expects precisely one keyword.
  	Default value: GEMM
  	List of valid keywords: GEMM Use pdgemm: more flops, maybe faster. SYRK Use pdysrk: fewer flops, maybe slower.

  NUM_INTEG_GROUPS
  	NUM_INTEG_GROUPS {Integer}
  	Number of groups for the integration in the Laplace method. Each groups processes the same amount of quadrature points. It must be a divisor of the number of quadrature points and NUM_INTEG_GROUPS*GROUP_SIZE must be a divisor of the total number of processes. The default (-1) is automatic.
  	This keyword cannot be repeated and it expects precisely one integer.
  	Default value: -1

  PRINT_DGEMM_INFO
  	PRINT_DGEMM_INFO {Logical}
  	Print details about all DGEMM calls.
  	This keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .FALSE.

  QUADRATURE_POINTS
  	QUADRATURE_POINTS {Integer}
  	Number of quadrature points for the numerical integration in the RI-RPA method.
  	This keyword cannot be repeated and it expects precisely one integer.
  	Default value: 40
  	Alias names for this keyword: RPA_NUM_QUAD_POINTS

  RI_AXK
  	RI_AXK {Logical}
  	Decide whether to perform an RPA-AXK calculation.
  	This keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .FALSE.
  	Alias names for this keyword: AXK

  RSE
  	RSE {Logical}
  	Decide whether to add singles correction.
  	This keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .FALSE.
  	Alias names for this keyword: SE

  SCALE_RPA
  	SCALE_RPA {Real}
  	Scales RPA energy contributions (RPA, AXK).
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 1.00000000E+000