Section TDDFPT

• parameters needed to set up the Time Dependent Density Functional PT

• Section path: CP2K_INPUT / FORCE_EVAL / DFT / TDDFPT

• This section cannot be repeated and cannot be optional.

• This section cites the following reference: [Iannuzzi2005]

• Subsections

  • SIC
  • XC

• Keywords

  • CONVERGENCE
  • DIAG_METHOD
  • INVERT_S
  • KERNEL
  • LSD_SINGLETS
  • MAX_KV
  • NEV
  • NREORTHO
  • OE_CORR
  • PRECONDITIONER
  • RESTARTS
  • RES_ETYPE

• Keyword descriptions

  CONVERGENCE
  	CONVERGENCE 1.0E-6
  	The convergence of the eigenvalues
  	This optional keyword cannot be repeated and it expects precisely one real.
  	Default value: 1.00000000E-05
  	Alias names for this keyword: CONV

  DIAG_METHOD
  	DIAG_METHOD DAVIDSON
  	Diagonalization method used in tddfpt
  	This optional keyword cannot be repeated and it expects precisely one keyword.
  	Default value: DAVIDSON
  	List of valid keywords: DAVIDSON LANCZOS
  	Alias names for this keyword: DIAGONALIZATION_METHOD, METHOD

  INVERT_S
  	INVERT_S LOGICAL_VALUE
  	use the inverse of the overlap matrix
  	This optional keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .TRUE.
  	Alias names for this keyword: INVERT_OVERLAP

  KERNEL
  	KERNEL LOGICAL_VALUE
  	compute the kernel (debug purpose only)
  	This optional keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .TRUE.
  	Alias names for this keyword: DO_KERNEL

  LSD_SINGLETS
  	LSD_SINGLETS LOGICAL_VALUE
  	compute singlets using lsd vxc kernel
  	This optional keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .FALSE.

  MAX_KV
  	MAX_KV SOMEINTEGER>0
  	maximal number of Krylov space vectors
  	This optional keyword cannot be repeated and it expects precisely one integer.
  	Default value: 60
  	Alias names for this keyword: MAX_VECTORS

  NEV
  	NEV SOMEINTEGER>0
  	number of excitations to calculate
  	This optional keyword cannot be repeated and it expects precisely one integer.
  	Default value: 1
  	Alias names for this keyword: N_EV, EV

  NREORTHO
  	NREORTHO SOMEINTEGER>0
  	number of reorthogonalization steps
  	This optional keyword cannot be repeated and it expects precisely one integer.
  	Default value: 2
  	Alias names for this keyword: N_REORTHO, REORTHO, REORTHOGONALITAZIONS

  OE_CORR
  	OE_CORR SAOP
  	Which type of orbital eigenvalue correction to use (to yield better HOMO-LUMO energies)
  	This optional keyword cannot be repeated and it expects precisely one keyword.
  	Default value: NONE
  	List of valid keywords: GLB GLLB LB LB94 LB_ALPHA NONE SAOP SIC
  	Alias names for this keyword: ORBITAL_EIGENVALUES_CORRECTION

  PRECONDITIONER
  	PRECONDITIONER LOGICAL_VALUE
  	use the preconditioner (only for Davidson)
  	This optional keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .TRUE.
  	Alias names for this keyword: PRECOND

  RESTARTS
  	RESTARTS SOMEINTEGER>0
  	maximal number subspace search restarts
  	This optional keyword cannot be repeated and it expects precisely one integer.
  	Default value: 5
  	Alias names for this keyword: N_RESTARTS

  RES_ETYPE
  	RES_ETYPE T
  	(singlets/triplets) for restricted calculation
  	This optional keyword cannot be repeated and it expects precisely one keyword.
  	Default value: S
  	List of valid keywords: S SINGLET SINGLETS T TRIPLET TRIPLETS
  	Alias names for this keyword: RESTRICTED_EXCITATIONS_TYPE, RES_E_TYPE