Section LINRES

• The linear response is used to calculate one of the following properties: nmr, epr, raman, ...

• Section path: CP2K_INPUT / FORCE_EVAL / PROPERTIES / LINRES

• This section cannot be repeated.

• This section cites the following reference: [Putrino2000]

• Subsections

  • CURRENT
  • EPR
  • LOCALIZE
  • NMR
  • POLAR
  • PRINT
  • SPINSPIN

• Keywords

  • ENERGY_GAP
  • EPS
  • MAX_ITER
  • PRECONDITIONER
  • RESTART
  • RESTART_EVERY
  • WFN_RESTART_FILE_NAME

• Keyword descriptions

  ENERGY_GAP
  	ENERGY_GAP {Real}
  	Energy gap estimate [a.u.] for preconditioning
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 2.00000000E-01

  EPS
  	EPS {Real}
  	target accuracy for the convergence of the conjugate gradient.
  	This keyword cannot be repeated and it expects precisely one real.
  	Default value: 1.00000000E-06

  MAX_ITER
  	MAX_ITER {Integer}
  	Maximum number of conjugate gradient iteration to be performed for one optimization.
  	This keyword cannot be repeated and it expects precisely one integer.
  	Default value: 50

  PRECONDITIONER
  	PRECONDITIONER {Keyword}
  	Type of preconditioner to be used with all minimization schemes. They differ in effectiveness, cost of construction, cost of application. Properly preconditioned minimization can be orders of magnitude faster than doing nothing.
  	This keyword cannot be repeated and it expects precisely one keyword.
  	Default value: NONE
  	List of valid keywords: FULL_ALL Most effective state selective preconditioner based on diagonalization, requires the ENERGY_GAP parameter to be an underestimate of the HOMO-LUMO gap. This preconditioner is recommended for almost all systems, except very large systems where make_preconditioner would dominate the total computational cost. FULL_KINETIC Cholesky inversion of S and T, fast construction, robust, and relatively good, use for very large systems. FULL_SINGLE Based on H-eS diagonalisation, not as good as FULL_ALL, but somewhat cheaper to apply. FULL_SINGLE_INVERSE Based on H-eS cholesky inversion, similar to FULL_SINGLE in preconditioning efficiency but cheaper to construct, might be somewhat less robust. Recommended for large systems. FULL_S_INVERSE Cholesky inversion of S, not as good as FULL_KINETIC, yet equally expensive. NONE skip preconditioning SPARSE_DIAG Only based on atomic blocks, very cheap in construction but quite poor. SPARSE_KINETIC Toward -sparse- linear solver for T-eS.

  RESTART
  	RESTART {Logical}
  	Restart the response calculation if the restart file exists
  	This keyword cannot be repeated and it expects precisely one logical.
  	The lone keyword behaves as a switch to .TRUE.
  	Default value: .FALSE.

  RESTART_EVERY
  	RESTART_EVERY {Integer}
  	Restart the conjugate gradient after the specified number of iterations.
  	This keyword cannot be repeated and it expects precisely one integer.
  	Default value: 50

  WFN_RESTART_FILE_NAME
  	WFN_RESTART_FILE_NAME {String}
  	Root of the file names where to read the response functions fromwhich to restart the calculation of the linear response
  	This keyword cannot be repeated and it expects precisely one string.
  	Alias names for this keyword: RESTART_FILE_NAME