Section GW2X

• Specifications for the GW2X calculation of core ionization potentials. Note that donor states need to be actively localized using the LOCALIZE keyword in DONOR_STATES. N_SEARCHshould be kept to the minimum, such that only core states are localized.

• Section path: CP2K_INPUT / FORCE_EVAL / DFT / XAS_TDP / GW2X

• This section cannot be repeated.

• This section cites the following reference: [YShigeta2001]

• Subsections

  • none

• Keywords

  • SECTION_PARAMETERS
  • BATCH_SIZE
  • C_OS
  • C_SS
  • EPS_GW2X
  • MAX_GW2X_ITER
  • PSEUDO_CANONICAL
  • XPS_ONLY

• Keyword descriptions

  SECTION_PARAMETERS
  	&GW2X {Logical}
  	Enables the GW2X correction of the core ionization potentials
  	This keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .FALSE.

  BATCH_SIZE
  	BATCH_SIZE {Integer}
  	MOs batch size for batched tensor contraction. Larger size is faster, but uses more memory. Default should be safe in most cases.
  	This keyword cannot be repeated and it expects precisely one integer.
  	Default value: 64

  C_OS
  	C_OS {Real}
  	Opposite-spin scling factor. SCS => 6/5, SOS => 1.3
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 1.00000000E+000

  C_SS
  	C_SS {Real}
  	Same-spin scling factor. SCS => 1/3, SOS => 0.0
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 1.00000000E+000

  EPS_GW2X
  	EPS_GW2X {Real}
  	Convergence threshold for GW2X iterations (in eV)
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 1.00000000E-002

  MAX_GW2X_ITER
  	MAX_GW2X_ITER {Integer}
  	Maximum number of iterations for GW2X
  	This keyword cannot be repeated and it expects precisely one integer.
  	Default value: 10

  PSEUDO_CANONICAL
  	PSEUDO_CANONICAL {Logical}
  	Whether the pseudo-canonical version of GW2X should be used (versus only using the diagonal of the generalized Fock matrix)
  	This keyword cannot be repeated and it expects precisely one logical.
  	Default value: .TRUE.

  XPS_ONLY
  	XPS_ONLY {Logical}
  	If set to .TRUE., only run GW2X calculations for XPS spectroscopy and ignore all XAS calculations. It is still required to define the DONOR_STATES and KERNEL%EXACT_EXCHANGE subsections.
  	This keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .FALSE.