Quantum chemistry and solid state physics software package
CP2K is a quantum chemistry and solid state physics software package that can perform atomistic simulations of solid state, liquid, molecular, periodic, material, crystal, and biological systems. CP2K provides a general framework for different modeling methods such as DFT using the mixed Gaussian and plane waves approaches GPW and GAPW. Supported theory levels include DFT, MP2, RPA, GW, tight-binding (xTB, DFTB), semi-empirical methods (AM1, PM3, PM6, RM1, MNDO, ...), and classical force fields (AMBER, CHARMM, ...). CP2K can do simulations of molecular dynamics, metadynamics, Monte Carlo, Ehrenfest dynamics, vibrational analysis, core level spectroscopy, energy minimization, and transition state optimization using NEB or dimer method.
CP2K is written in Fortran 2008 and can be run efficiently in parallel using a combination of multi-threading, MPI, and CUDA.
To clone the current master (development version):
git clone --recursive https://github.com/cp2k/cp2k.git cp2k
Note the --recursive
flag that is needed because CP2K uses git submodules.
To clone a release version vx.y:
git clone -b support/vx.y --recursive https://github.com/cp2k/cp2k.git cp2k
For more information on downloading CP2K, see Downloading CP2K. For help on git, see Git Tips & Tricks.
The easiest way to build CP2K with all of its dependencies is as a Docker container.
For building CP2K from scratch see the installation instructions.
arch
: Collection of definitions for different architectures and compilersbenchmarks
: Inputs for benchmarksdata
: Simulation parameters e.g. basis sets and pseudopotentialsexts
: Access to external libraries via GIT submodulessrc
: The source codetests
: Inputs for tests and regression teststools
: Mixed collection of useful scripts related to cp2kAdditional directories created during build process:
lib
: Libraries built during compilationobj
: Objects and other intermediate compilation-time filesexe
: Where the executables will be located