cp2k 8.1-1 source package in Ubuntu


cp2k (8.1-1) unstable; urgency=medium

  * New upstream release.
   + RI-HFX: Add resolution of identity for Hartree-Fock exchange
   + ALMO: Add trust region methods
   + Linear Scaling DFT: New implementation based on the submatrix method and
     matrix sign function
   + TDDFPT code refactoring, add sTDA kernel, xTB/sTDA method
   + Response code for polarizabilities: add finite difference debug, hybrid
     functionals, and ADMM
   + Harris functional based on Kohn-Sham density
   + NNP: Behler-Parrinello Neural Network Potentials
   + XAS_TDP: Add OT solver and improve performance
   + mGGA: Add stress tensor
  * debian/patches/python3.patch: Removed, no longer needed.
  * debian/patches/dbcsr_gfortran10.patch: Likewise.
  * debian/patches/gfortran10.patch: Likewise.
  * debian/patches/testsuite_output.patch: Refreshed.
  * debian/patches/makeflags.patch: Add CFLAGS variable, defining now required
    -fopenmp, add -fopenmp to FCFLAGS and drop -fallow-argument-mismatch from
  * debian/rules (override_dh_auto_test): Add one more regtest directory.

 -- Michael Banck <email address hidden>  Thu, 31 Dec 2020 14:12:29 +0100

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cp2k_8.1-1.dsc 2.1 KiB 2a21f7de1974e3c52fd775730e5f945cc5ca5444fdf78a999b822d705ad132dc
cp2k_8.1.orig.tar.bz2 75.7 MiB 7f37aead120730234a60b2989d0547ae5e5498d93b1e9b5eb548c041ee8e7772
cp2k_8.1-1.debian.tar.xz 14.6 KiB 1cd642ce4dadebff661ae1b938da08c2a51afce20a384461ad25a87800f33929

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Binary packages built by this source

cp2k: 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
 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
  * 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
  * 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).

cp2k-data: 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.

cp2k-dbgsym: debug symbols for cp2k