CP2K

Getting Started

  • Spack

Methods

  • Density Functional Theory
  • Post Hartree-Fock
  • Semi-Empiricals
  • Machine Learning
  • Embedding
  • QM/MM
  • Sampling
  • Optimization
  • Properties

References

  • Input Reference
    • ATOM
      • AE_BASIS
      • METHOD
      • OPTIMIZATION
      • POTENTIAL
      • POWELL
      • PP_BASIS
      • PRINT
        • ADMM
        • ANALYZE_BASIS
        • BASIS_SET
        • FIT_BASIS
        • FIT_DENSITY
        • FIT_KGPOT
        • FIT_PSEUDO
        • GEOMETRICAL_RESPONSE_BASIS
        • METHOD_INFO
        • ORBITALS
        • POTENTIAL
        • PROGRAM_BANNER
        • RESPONSE_BASIS
        • SCF_INFO
        • SEPARABLE_GAUSSIAN_PSEUDO
        • UPF_FILE
    • DEBUG
    • EXT_RESTART
    • FARMING
    • FORCE_EVAL
    • GLOBAL
    • MOTION
    • MULTIPLE_FORCE_EVALS
    • NEGF
    • OPTIMIZE_BASIS
    • OPTIMIZE_INPUT
    • SWARM
    • TEST
    • VIBRATIONAL_ANALYSIS
  • Bibliography
  • Units

Release Versions

  • 2023.2
  • 2023.1
  • All versions
CP2K
  • Input Reference
  • ATOM
  • PRINT
  • Edit on GitHub

PRINT

Section of possible print options specific of the ATOM code. [Edit on GitHub]

Subsections

  • ADMM
  • ANALYZE_BASIS
  • BASIS_SET
  • FIT_BASIS
  • FIT_DENSITY
  • FIT_KGPOT
  • FIT_PSEUDO
  • GEOMETRICAL_RESPONSE_BASIS
  • METHOD_INFO
  • ORBITALS
  • POTENTIAL
  • PROGRAM_BANNER
  • RESPONSE_BASIS
  • SCF_INFO
  • SEPARABLE_GAUSSIAN_PSEUDO
  • UPF_FILE
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