Section ATOM

• Section handling input for atomic calculations.

• Section path: CP2K_INPUT / ATOM

• This section cannot be repeated.

• Subsections

  • AE_BASIS
  • METHOD
  • OPTIMIZATION
  • POTENTIAL
  • POWELL
  • PP_BASIS
  • PRINT

• Keywords

  • ATOMIC_NUMBER
  • CALCULATE_STATES
  • CORE
  • COULOMB_INTEGRALS
  • ELECTRON_CONFIGURATION
  • ELEMENT
  • EXCHANGE_INTEGRALS
  • GRID_POINTS_GH
  • MAX_ANGULAR_MOMENTUM
  • RUN_TYPE
  • USE_GAUSS_HERMITE

• Keyword descriptions

  ATOMIC_NUMBER
  	ATOMIC_NUMBER {Integer}
  	Specify the atomic number
  	This keyword cannot be repeated and it expects precisely one integer.
  	Default value: 1

  CALCULATE_STATES
  	CALCULATE_STATES {Integer} ...
  	Specifies the number of states calculated per l value
  	This keyword cannot be repeated and it expects a list of integers.
  	Default value: 0

  CORE
  	CORE {Word} ...
  	Specifies the core electrons for a pseudopotential
  	This keyword cannot be repeated and it expects a list of words.

  COULOMB_INTEGRALS
  	COULOMB_INTEGRALS {Keyword}
  	Method to calculate Coulomb integrals
  	This keyword cannot be repeated and it expects precisely one keyword.
  	Default value: NUMERIC
  	List of valid keywords: ANALYTIC Use analytical method NUMERIC Use numerical method SEMI_ANALYTIC Use semi-analytical method

  ELECTRON_CONFIGURATION
  	ELECTRON_CONFIGURATION {Word} ...
  	Specifies the electron configuration. Optional the multiplicity (m) and a core state [XX] can be declared
  	This keyword can be repeated and it expects a list of words.

  ELEMENT
  	ELEMENT {Word}
  	Specify the element to be calculated
  	This keyword cannot be repeated and it expects precisely one word.
  	Default value: H

  EXCHANGE_INTEGRALS
  	EXCHANGE_INTEGRALS {Keyword}
  	Method to calculate Exchange integrals
  	This keyword cannot be repeated and it expects precisely one keyword.
  	Default value: NUMERIC
  	List of valid keywords: ANALYTIC Use analytical method. Not available for longrange Hartree-Fock NUMERIC Use numerical method SEMI_ANALYTIC Use semi-analytical method

  GRID_POINTS_GH
  	GRID_POINTS_GH {Integer}
  	Number of grid points for Gauss-Hermite grid
  	This keyword cannot be repeated and it expects precisely one integer.
  	Default value: 100

  MAX_ANGULAR_MOMENTUM
  	MAX_ANGULAR_MOMENTUM {Integer}
  	Specifies the largest angular momentum calculated [0-3]
  	This keyword cannot be repeated and it expects precisely one integer.
  	Default value: 3

  RUN_TYPE
  	RUN_TYPE {Keyword}
  	Type of run that you want to perform [ENERGY,BASIS_OPTIMIZATION,PSEUDOPOTENTIAL_OPTIMIZATION,,...]
  	This keyword cannot be repeated and it expects precisely one keyword.
  	Default value: ENERGY
  	List of valid keywords: BASIS_OPTIMIZATION Perform basis optimization ENERGY Perform energy optimization NONE Perform no run PSEUDOPOTENTIAL_OPTIMIZATION Perform pseudopotential optimization

  USE_GAUSS_HERMITE
  	USE_GAUSS_HERMITE {Logical}
  	Whether a Gauss-Hermite grid is to be used for the numerical integration of longrange exchange integrals
  	This keyword cannot be repeated and it expects precisely one logical.
  	Default value: .FALSE.