CP2K

Getting Started

  • Build from Source
  • Build with Spack
  • Install from Distribution
  • Run first Calculation

Methods

  • Density Functional Theory
    • Gaussian Plane Wave
    • Gaussian Augmented Plane Waves
    • Hartree-Fock Exchange
      • HFX with ADMM
      • HFX-RI for Γ-Point (non-periodic)
      • HFX-RI with k-Points
    • Local Resolution of Identity
    • Constrained DFT
    • Linear Scaling DFT
    • Basis Sets
    • Pseudopotentials
    • How to Converge the CUTOFF and REL_CUTOFF
  • Post Hartree-Fock
    • Preliminaries
    • Møller–Plesset Perturbation Theory
    • Random-Phase Approximation and Laplace-Transformed Scaled-Opposite-Spin-MP2
    • Low-scaling post Hartree-Fock
  • Semi-Empiricals
    • eXtended Tight Binding
    • Density Functional Tight Binding
  • Machine Learning
    • Nequip and Allegro
    • Neural Network Potentials
    • PAO-ML
    • DeePMD-kit
  • Embedding
    • Kim-Gordon
    • Quantum Embedding Theories
  • QM/MM
    • QM/MM with Built-in Force Field
    • QM/MM with Gromacs
    • Polarizable Force Field
    • Implicit Solvation
    • Image Charges
  • Sampling
    • Molecular Dynamics
    • Metadynamics
    • Path Integrals
    • Surface Hopping with NEWTON-X
    • i-PI
    • Monte Carlo
    • Langevin Dynamics
    • Real-Time Propagation and Ehrenfest MD
  • Optimization
    • Geometry Optimisation
    • Nudged Elastic Band
  • Properties
    • Optical Spectroscopy
      • Time-Dependent DFT
      • GW + Bethe-Salpeter equation
      • Real-Time Bethe-Salpeter Propagation
    • X-Ray Spectroscopy
      • X-Ray Absorption from ΔSCF
      • X-Ray Absorption from TDDFT
      • X-Ray Absorption from RTP and \(\delta\)-Kick perturbation
      • X-Ray Ab-Initio Correction Scheme
    • Infrared Spectroscopy
    • Raman Spectroscopy
    • Electronic band structure from GW
    • Nuclear Magnetic Resonance
    • STM Images
    • RESP Charges

Technologies

  • Eigensolvers
    • cuSOLVERMp
    • DLA-Future
    • ELPA

References

  • Input Reference
    • ATOM
      • AE_BASIS
        • BASIS
      • METHOD
        • EXTERNAL_VXC
        • XC
        • ZMP
      • OPTIMIZATION
      • POTENTIAL
        • ECP
        • GTH_POTENTIAL
      • POWELL
      • PP_BASIS
        • 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
      • PROGRAM_RUN_INFO
        • EACH
    • EXT_RESTART
    • FARMING
      • JOB
      • PROGRAM_RUN_INFO
        • EACH
      • RESTART
        • EACH
    • FORCE_EVAL
      • BSSE
        • CONFIGURATION
        • FRAGMENT
        • FRAGMENT_ENERGIES
        • PRINT
      • DFT
        • ACTIVE_SPACE
        • ALMO_SCF
        • AUXILIARY_DENSITY_MATRIX_METHOD
        • DENSITY_FITTING
        • EFIELD
        • ENERGY_CORRECTION
        • EXCITED_STATES
        • EXTERNAL_DENSITY
        • EXTERNAL_POTENTIAL
        • EXTERNAL_VXC
        • HARRIS_METHOD
        • KG_METHOD
        • KPOINTS
        • LOCALIZE
        • LOW_SPIN_ROKS
        • LS_SCF
        • MGRID
        • PERIODIC_EFIELD
        • POISSON
        • PRINT
        • QS
        • REAL_TIME_PROPAGATION
        • RELATIVISTIC
        • SCCS
        • SCF
        • SCRF
        • SIC
        • SMEAGOL
        • TDDFPT
        • TRANSPORT
        • XAS
        • XAS_TDP
        • XC
      • EIP
        • PRINT
      • EMBED
        • MAPPING
        • PRINT
      • EXTERNAL_POTENTIAL
      • MIXED
        • COUPLING
        • GENERIC
        • LINEAR
        • MAPPING
        • MIXED_CDFT
        • PRINT
        • RESTRAINT
      • MM
        • FORCEFIELD
        • NEIGHBOR_LISTS
        • PERIODIC_EFIELD
        • POISSON
        • PRINT
      • NNP
        • BIAS
        • MODEL
        • PRINT
      • PRINT
        • DISTRIBUTION
        • DISTRIBUTION1D
        • DISTRIBUTION2D
        • FORCES
        • GRID_INFORMATION
        • GRRM
        • PROGRAM_RUN_INFO
        • SCINE
        • STRESS_TENSOR
        • TOTAL_NUMBERS
      • PROPERTIES
        • ATOMIC
        • BANDSTRUCTURE
        • ET_COUPLING
        • FIT_CHARGE
        • LINRES
        • RESP
        • TDDFPT
        • TIP_SCAN
      • PW_DFT
        • CONTROL
        • ITERATIVE_SOLVER
        • MIXER
        • PARAMETERS
        • PRINT
        • SETTINGS
      • QMMM
        • CELL
        • FORCEFIELD
        • FORCE_MIXING
        • IMAGE_CHARGE
        • INTERPOLATOR
        • LINK
        • MM_KIND
        • PERIODIC
        • PRINT
        • QM_KIND
        • WALLS
      • RESCALE_FORCES
      • SUBSYS
        • CELL
        • COLVAR
        • COORD
        • CORE_COORD
        • CORE_VELOCITY
        • KIND
        • MULTIPOLES
        • PRINT
        • RNG_INIT
        • SHELL_COORD
        • SHELL_VELOCITY
        • TOPOLOGY
        • VELOCITY
    • GLOBAL
      • DBCSR
        • ACC
        • TENSOR
      • FM
      • FM_DIAG_SETTINGS
      • GRID
      • PRINT
        • EACH
      • PRINT_ELPA
        • EACH
      • PROGRAM_RUN_INFO
        • EACH
      • REFERENCES
        • EACH
      • TIMINGS
        • EACH
    • MOTION
      • BAND
        • BANNER
        • CI_NEB
        • CONVERGENCE_CONTROL
        • CONVERGENCE_INFO
        • ENERGY
        • OPTIMIZE_BAND
        • PROGRAM_RUN_INFO
        • REPLICA
        • REPLICA_INFO
        • STRING_METHOD
      • CELL_OPT
        • BFGS
        • CG
        • LBFGS
        • PRINT
      • CONSTRAINT
        • COLLECTIVE
        • COLVAR_RESTART
        • CONSTRAINT_INFO
        • FIXED_ATOMS
        • FIX_ATOM_RESTART
        • G3X3
        • G4X6
        • HBONDS
        • LAGRANGE_MULTIPLIERS
        • VIRTUAL_SITE
      • DRIVER
      • FLEXIBLE_PARTITIONING
        • CONTROL
        • WEIGHTS
      • FREE_ENERGY
        • ALCHEMICAL_CHANGE
        • FREE_ENERGY_INFO
        • METADYN
        • UMBRELLA_INTEGRATION
      • GEO_OPT
        • BFGS
        • CG
        • LBFGS
        • PRINT
        • TRANSITION_STATE
      • MC
        • AVBMC
        • MAX_DISPLACEMENTS
        • MOVE_PROBABILITIES
        • MOVE_UPDATES
      • MD
        • ADIABATIC_DYNAMICS
        • AVERAGES
        • BAROSTAT
        • CASCADE
        • INITIAL_VIBRATION
        • LANGEVIN
        • MSST
        • PRINT
        • REFTRAJ
        • RESPA
        • SHELL
        • THERMAL_REGION
        • THERMOSTAT
        • VELOCITY_SOFTENING
      • PINT
        • BEADS
        • GLE
        • HELIUM
        • INIT
        • NORMALMODE
        • NOSE
        • PIGLET
        • PILE
        • PRINT
        • QTB
        • STAGING
      • PRINT
        • CELL
        • CORE_FORCES
        • CORE_TRAJECTORY
        • CORE_VELOCITIES
        • FORCES
        • FORCE_MIXING_LABELS
        • MIXED_ENERGIES
        • POLAR_MATRIX
        • RESTART
        • RESTART_HISTORY
        • SHELL_FORCES
        • SHELL_TRAJECTORY
        • SHELL_VELOCITIES
        • STRESS
        • STRUCTURE_DATA
        • TRAJECTORY
        • TRANSLATION_VECTOR
        • VELOCITIES
      • SHELL_OPT
        • BFGS
        • CG
        • LBFGS
        • PRINT
      • TMC
        • MOVE_TYPE
        • NMC_MOVES
        • TMC_ANALYSIS
        • TMC_ANALYSIS_FILES
    • MULTIPLE_FORCE_EVALS
    • NEGF
      • CONTACT
        • BULK_REGION
        • PRINT
        • SCREENING_REGION
      • MIXING
      • PRINT
        • DOS
        • PROGRAM_RUN_INFO
        • TRANSMISSION
      • SCATTERING_REGION
    • OPTIMIZE_BASIS
      • FIT_KIND
        • CONSTRAIN_EXPONENTS
        • DERIVED_BASIS_SETS
      • OPTIMIZATION
      • TRAINING_FILES
    • OPTIMIZE_INPUT
      • FORCE_MATCHING
        • COMPARE_ENERGIES
        • COMPARE_FORCES
      • HISTORY
        • EACH
      • RESTART
        • EACH
      • VARIABLE
    • SWARM
      • GLOBAL_OPT
        • HISTORY
        • MINIMA_CRAWLING
        • MINIMA_HOPPING
        • PROGRESS_TRAJECTORY
      • PRINT
        • COMMUNICATION_LOG
        • MASTER_RUN_INFO
        • WORKER_RUN_INFO
    • TEST
      • CP_DBCSR
      • CP_FM_GEMM
      • DBM
      • EIGENSOLVER
      • ERI_MME_TEST
        • ERI_MME
      • GRID_INFORMATION
        • EACH
      • PROGRAM_RUN_INFO
        • EACH
      • PW_TRANSFER
      • RS_PW_TRANSFER
        • RS_GRID
      • SHG_INTEGRALS_TEST
        • BASIS
    • VIBRATIONAL_ANALYSIS
      • MODE_SELECTIVE
        • INVOLVED_ATOMS
        • PRINT
      • PRINT
        • BANNER
        • CARTESIAN_EIGS
        • HESSIAN
        • MOLDEN_VIB
        • NAMD_PRINT
        • PROGRAM_RUN_INFO
        • ROTATIONAL_INFO
  • Bibliography
  • Acronyms
  • Units

Release Versions

  • 2024.2/3
  • 2024.1
  • All versions
    • 2024.2/3
    • 2024.1
    • 2023.2
    • 2023.1
    • 2022.1
    • 9.1
    • 8.2
    • 8.1
    • 7.1
    • 6.1
    • 5.1
    • 4.1
    • 3.0
    • 2.6
    • 2.5
    • 2.4
    • 2.3
    • 2.2
    • 2.1
CP2K
  • Input Reference
  • MOTION
  • SHELL_OPT
  • CG
  • LINE_SEARCH
  • Edit on GitHub

LINE_SEARCH

Provides parameters to tune the line search during the conjugate gradient optimization [Edit on GitHub]

Subsections

  • 2PNT
  • GOLD

Keywords

  • TYPE

Keyword descriptions

TYPE: enum = GOLD 

Usage: TYPE GOLD

Valid values:

  • NONE take fixed length steps

  • 2PNT extrapolate based on 2 points

  • 3PNT extrapolate based on on 3 points

  • GOLD perform 1D golden section search of the minimum (very expensive)

  • FIT perform 1D fit of a parabola on several evaluation of energy (very expensive and more robust vs numerical noise)

1D line search algorithm to be used with the CG optimizer, in increasing order of robustness and cost. [Edit on GitHub]

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