CheMPS2-1.8-1.fc25.x86_64.rpm


Advertisement

Description

CheMPS2 - A spin-adapted implementation of DMRG for ab initio quantum chemistry

Distribution: Fedora 25
Repository: Fedora x86_64
Package name: CheMPS2
Package version: 1.8
Package release: 1.fc25
Package architecture: x86_64
Package type: rpm
Installed size: 1.44 MB
Download size: 520.76 KB
Official Mirror: dl.fedoraproject.org
The CheMPS2 library provides a free open-source spin-adapted implementation of the density matrix renormalization group (DMRG) for ab initio quantum chemistry. This method allows to obtain numerical accuracy in active spaces beyond the capabilities of full configuration interaction. For the input Hamiltonian and targeted symmetry sector, the library performs successive DMRG sweeps according to a user-defined convergence scheme. As output, the library returns the minimal encountered energy as well as the 2-RDM of the active space. The latter allows to calculate various properties, as well as the gradient and Hessian for orbital rotations or nuclear displacements.

Alternatives

Provides

  • CheMPS2 = 1.8-1.fc25
  • CheMPS2(x86-64) = 1.8-1.fc25
  • libchemps2.so.2()(64bit)

    Download

    Install Howto

    Install the CheMPS2 rpm package:

    # dnf install CheMPS2

    Files

    • /usr/bin/chemps2
    • /usr/lib64/libchemps2.so.2
    • /usr/share/doc/CheMPS2/CHANGELOG.md
    • /usr/share/doc/CheMPS2/FILES.md
    • /usr/share/doc/CheMPS2/README.md
    • /usr/share/licenses/CheMPS2/LICENSE
    • /usr/share/man/man1/chemps2.1.gz

    Changelog

    2016-08-29 - Matt Chan <talcite@gmail.com> - 1.8-1 - Updated to 1.8, Updated patches, build shared only

    2016-07-19 - Fedora Release Engineering <rel-eng@lists.fedoraproject.org> - 1.7.3-2 - https://fedoraproject.org/wiki/Changes/Automatic_Provides_for_Python_RPM_Packages

    2016-07-14 - Matt Chan <talcite@gmail.com> - 1.7.3-1 - Updated to 1.7.3

    2016-06-15 - Matt Chan <talcite@gmail.com> - 1.7.2-1 - Updated to 1.7.2

    2016-06-15 - Matt Chan <talcite@gmail.com> - 1.7-4 - Added patch, cleaned up specfile

    2016-06-15 - Matt Chan <talcite@gmail.com> - 1.7-3 - Changed CXX flags, changed BR

    2016-06-14 - Matt Chan <talcite@gmail.com> - 1.7-2 - Changed to follow packaging guidelines - Added zlib for RHEL6 compatibility

    2016-06-11 - Matt Chan <talcite@gmail.com> - 1.7-1 - Initial build

    Advertisement
    Advertisement