python-chemps2_1.6-3_amd64.deb


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Description

python-chemps2 - Python 2 interface for libchemps2-1

Property Value
Distribution Ubuntu 16.04 LTS (Xenial Xerus)
Repository Ubuntu Universe amd64
Package name python-chemps2
Package version 1.6
Package release 3
Package architecture amd64
Package type deb
Installed size 260 B
Download size 67.80 KB
Official Mirror archive.ubuntu.com
chemps2 is a scientific library which contains a spin-adapted
implementation of the density matrix renormalization group (DMRG)
for ab initio quantum chemistry. This method allows one to obtain
numerical accuracy in active spaces beyond the capabilities of
full configuration interaction (FCI).
For an 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 second order reduced density
matrix (2-RDM) of the active space. With the latter, various
molecular properties can be calculated, as well as the gradient and
Hessian for orbital rotations or nuclear displacements. In addition,
several correlation functions can be obtained to investigate the
electronic structure in the active space.
This package installs the library for Python 2.

Alternatives

Package Version Architecture Repository
python-chemps2_1.6-3_i386.deb 1.6 i386 Ubuntu Universe
python-chemps2 - - -

Requires

Name Value
libc6 >= 2.14
libchemps2-1 = 1.6-3
libgcc1 >= 1:3.0
libstdc++6 >= 5.2
python >= 2.7~
python << 2.8
python-numpy >= 1:1.8.0
python-numpy-abi9 -
python:any >= 2.7.5-5~

Download

Type URL
Binary Package python-chemps2_1.6-3_amd64.deb
Source Package chemps2

Install Howto

  1. Update the package index:
    # sudo apt-get update
  2. Install python-chemps2 deb package:
    # sudo apt-get install python-chemps2

Files

Path
/usr/lib/python2.7/dist-packages/CheMPS2-1.6.egg-info
/usr/lib/python2.7/dist-packages/PyCheMPS2.x86_64-linux-gnu.so
/usr/lib/python2.7/dist-packages/ReadinHamiltonianFCIDUMP.py
/usr/lib/python2.7/dist-packages/ReadinHamiltonianPsi4.py
/usr/share/doc/python-chemps2/CHANGELOG.md.gz
/usr/share/doc/python-chemps2/changelog.Debian.gz
/usr/share/doc/python-chemps2/copyright

Changelog

See chemps2_1.6-3_amd64.deb changelog.

See Also

Package Description
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python-cherrypy_2.3.0-5_all.deb Python web development framework
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python-clang-3.5_3.5.2-3ubuntu1_amd64.deb Clang Python Bindings
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