cp2k 2.3.0-1 source package in Ubuntu
Changelog
cp2k (2.3.0-1) unstable; urgency=low
* New upstream release. New features include:
+ MP2 energies
+ Double-hybrid XC functionals including B2PLYP and B2GPPLYP
+ Self-Consistent-Polarization Tight-Binding (SCP-TB) method
+ Periodic Restrained Electrostatic Potential (RESP) charge fitting
+ Slater-type orbitals in the atomic code
+ Electron Localization Functions (ELF)
* debian/patches/fortran_continuing_lines.patch: Refreshed.
* debian/patches/reset_cppflags_makdepf90.patch: Likewise.
* debian/control (Description): Updated.
* debian/patches/makeflags.patch: Undefine CPP variable (Closes: #701263).
* debian/patches/gcc-4.8_fixes.patch: New patch, fixes a build failure with
gfortran-4.8, taken from upstream revision 12562.
* debian/rules (override_dh_auto_test): Select less expensive tests where
applicable and include some more tests for wider coverage.
* debian/cp2k-data.install: Added tests/QS/t_sh_p_s_c.dat.
* debian/control (Build-Depends): Added bc, used to calculate runtimes in the
testsuite.
-- Michael Banck <email address hidden> Fri, 05 Jul 2013 14:00:40 +0200
Upload details
- Uploaded by:
- Debichem Team
- Uploaded to:
- Sid
- Original maintainer:
- Debichem Team
- Architectures:
- any all
- Section:
- science
- Urgency:
- Low Urgency
See full publishing history Publishing
| Series | Published | Component | Section |
|---|
Downloads
| File | Size | SHA-256 Checksum |
|---|---|---|
| cp2k_2.3.0-1.dsc | 1.7 KiB | 7896ec3543b8789f73e8b44c51065ccfcb685eb8cf59a8df49b2189cdf38c131 |
| cp2k_2.3.0.orig-testresults.tar.bz2 | 18.4 MiB | 486a54c8577261816410115565c244eaed68a70bc6377fb057f0fc51a49999dc |
| cp2k_2.3.0.orig.tar.bz2 | 39.0 MiB | f7d167019cacb27d71961c1fe5f48890df2a517a630a3a91ef97f13d65947887 |
| cp2k_2.3.0-1.debian.tar.gz | 15.2 KiB | 6fffbdd8da63006166fa1e802c8e46e0661b0f84dbffd035d267f77b2c5ae72b |
Available diffs
- diff from 2.2.426-7 to 2.3.0-1 (35.7 MiB)
- diff from 2.2.426-8 to 2.3.0-1 (35.7 MiB)
No changes file available.
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-inito molecular
dynamics (AIMD) simulations. Features include:
.
Ab-initio Electronic Structure Theory Methods using the QUICKSTEP module:
.
* Density-Functional Theory (DFT) energies and forces with various Exchange-
Correlation (XC) functionals
* Hartree-Fock (HF) energies and forces
* Moeller-Plesset 2nd order perturbation theory (MP2) energies
* Gas phase or Periodic boundary conditions (PBC)
* Basis sets include various standard Gaussian-Type Orbitals (GTOs), Pseudo-
potential plane-waves (PW), augmented plane waves (APW) and a mixed
Gaussian and (augmented) plane wave approach (GPW / GAPW)
* Pseudo-Potentials (PP) including the norm-conserving, seperable
Goedecker-Teter-Hutter (GTH) PP
* 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
* Dispersion corrections via DFT-D2 and DFT-D3 pair-potential models
* Density-Fitting for DFT via Bloechl or Density Derived Atomic Point Charges
(DDAPC) charges and for HFX via Auxiliary Density Matrix Methods (ADMM)
* 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
* Excited states via time-dependent DFT (TDDFT)
.
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-Parinello like Langevin Born-Oppenheimer Molecular Dynamics
.
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
.
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
* 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
.
CP2K does not implement Car-Parinello 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, pseudo-potentials and force-field parameters.
