Source: cp2k Section: science Priority: optional Maintainer: Debichem Team Uploaders: Michael Banck Build-Depends: bc, bison, debhelper (>= 10), default-jre-headless, flex, python3, gfortran, libblas-dev, libelpa-dev (>= 2019.11.001-1), libfftw3-dev, libint2-dev (>= 2.6.0-11), liblapack-dev, libsaxonb-java, libscalapack-mpi-dev (>= 2), libsymspg-dev, libxc-dev (>= 3.0.0-1), mpi-default-dev, pkg-config Standards-Version: 4.4.1 Homepage: http://www.cp2k.org Vcs-Browser: https://salsa.debian.org/debichem-team/cp2k Vcs-Git: https://salsa.debian.org/debichem-team/cp2k.git Rules-Requires-Root: no Package: cp2k Architecture: any Depends: cp2k-data (= ${source:Version}), ${misc:Depends}, ${shlibs:Depends} Description: Ab Initio Molecular Dynamics CP2K is a program to perform simulations of solid state, liquid, molecular and biological systems. It is especially aimed at massively parallel and linear scaling electronic structure methods and state-of-the-art ab-initio molecular dynamics (AIMD) simulations. . CP2K is optimized for the mixed Gaussian and Plane-Waves (GPW) method based on pseudopotentials, but is able to run all-electron or pure plane-wave/Gaussian calculations as well. Features include: . Ab-initio Electronic Structure Theory Methods using the QUICKSTEP module: . * Density-Functional Theory (DFT) energies and forces * Hartree-Fock (HF) energies and forces * Moeller-Plesset 2nd order perturbation theory (MP2) energies and forces * Random Phase Approximation (RPA) energies * Gas phase or Periodic boundary conditions (PBC) * Basis sets include various standard Gaussian-Type Orbitals (GTOs), Pseudo- potential plane-waves (PW), and a mixed Gaussian and (augmented) plane wave approach (GPW/GAPW) * Norm-conserving, seperable Goedecker-Teter-Hutter (GTH) and non-linear core corrected (NLCC) pseudopotentials, or all-electron calculations * Local Density Approximation (LDA) XC functionals including SVWN3, SVWN5, PW92 and PADE * Gradient-corrected (GGA) XC functionals including BLYP, BP86, PW91, PBE and HCTH120 as well as the meta-GGA XC functional TPSS * Hybrid XC functionals with exact Hartree-Fock Exchange (HFX) including B3LYP, PBE0 and MCY3 * Double-hybrid XC functionals including B2PLYP and B2GPPLYP * Additional XC functionals via LibXC * Dispersion corrections via DFT-D2 and DFT-D3 pair-potential models * Non-local van der Waals corrections for XC functionals including B88-vdW, PBE-vdW and B97X-D * DFT+U (Hubbard) correction * Density-Fitting for DFT via Bloechl or Density Derived Atomic Point Charges (DDAPC) charges, for HFX via Auxiliary Density Matrix Methods (ADMM) and for MP2/RPA via Resolution-of-identity (RI) * Sparse matrix and prescreening techniques for linear-scaling Kohn-Sham (KS) matrix computation * Orbital Transformation (OT) or Direct Inversion of the iterative subspace (DIIS) self-consistent field (SCF) minimizer * Local Resolution-of-Identity Projector Augmented Wave method (LRIGPW) * Absolutely Localized Molecular Orbitals SCF (ALMO-SCF) energies for linear scaling of molecular systems * Excited states via time-dependent density-functional perturbation theory (TDDFPT) . Ab-initio Molecular Dynamics: . * Born-Oppenheimer Molecular Dynamics (BOMD) * Ehrenfest Molecular Dynamics (EMD) * PS extrapolation of initial wavefunction * Time-reversible Always Stable Predictor-Corrector (ASPC) integrator * Approximate Car-Parrinello like Langevin Born-Oppenheimer Molecular Dynamics (Second-Generation Car-Parrinello Molecular Dynamics (SGCP)) . Mixed quantum-classical (QM/MM) simulations: . * Real-space multigrid approach for the evaluation of the Coulomb interactions between the QM and the MM part * Linear-scaling electrostatic coupling treating of periodic boundary conditions * Adaptive QM/MM . Further Features include: . * Single-point energies, geometry optimizations and frequency calculations * Several nudged-elastic band (NEB) algorithms (B-NEB, IT-NEB, CI-NEB, D-NEB) for minimum energy path (MEP) calculations * Global optimization of geometries * Solvation via the Self-Consistent Continuum Solvation (SCCS) model * Semi-Empirical calculations including the AM1, RM1, PM3, MNDO, MNDO-d, PNNL and PM6 parametrizations, density-functional tight-binding (DFTB) and self-consistent-polarization tight-binding (SCP-TB), with or without periodic boundary conditions * Classical Molecular Dynamics (MD) simulations in microcanonical ensemble (NVE) or canonical ensmble (NVT) with Nose-Hover and canonical sampling through velocity rescaling (CSVR) thermostats * Metadynamics including well-tempered Metadynamics for Free Energy calculations * Classical Force-Field (MM) simulations * Monte-Carlo (MC) KS-DFT simulations * Static (e.g. spectra) and dynamical (e.g. diffusion) properties * ATOM code for pseudopotential generation * Integrated molecular basis set optimization . CP2K does not implement conventional Car-Parrinello Molecular Dynamics (CPMD). Package: cp2k-data Architecture: all Depends: ${misc:Depends}, ${shlibs:Depends} Description: Ab Initio Molecular Dynamics (data files) CP2K is a program to perform simulations of solid state, liquid, molecular and biological systems. It is especially aimed at massively parallel and linear scaling electronic structure methods and state-of-the-art ab-inito molecular dynamics (AIMD) simulations. . This package contains basis sets, pseudopotentials and force-field parameters.