python-chemps2_1.8.4-2_i386.deb


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Description

python-chemps2 - Python 2 interface for libchemps2-2

Property Value
Distribution Ubuntu 17.10 (Artful Aardvark)
Repository Ubuntu Universe i386
Package name python-chemps2
Package version 1.8.4
Package release 2
Package architecture i386
Package type deb
Installed size 322 B
Download size 75.58 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 wavefunction method allows one
to obtain numerical accuracy in active spaces beyond the capabilities
of full configuration interaction (FCI), and allows one to extract
the 2-, 3-, and 4-particle reduced density matrices (2-, 3- and 4-RDM)
of the active space.
For general active spaces up to 40 electrons in 40 orbitals can be
handled with DMRG, and for one-dimensional active spaces up to 100
electrons in 100 orbitals. The 2-RDM of these active spaces can
also be easily extracted, while the 3- and 4-RDM are limited to
about 28 orbitals.
When the active space size becomes prohibitively expensive for FCI,
DMRG can be used to replace the FCI solver in the complete active
space self consistent field (CASSCF) method and the corresponding
complete active space second order perturbation theory (CASPT2).
The corresponding methods are called DMRG-SCF and DMRG-CASPT2,
respectively. For DMRG-SCF the active space 2-RDM is required, and
for DMRG-CASPT2 the active space 4-RDM.
This package installs the library for Python 2.

Alternatives

Package Version Architecture Repository
python-chemps2_1.8.4-2_amd64.deb 1.8.4 amd64 Ubuntu Universe
python-chemps2 - - -

Requires

Name Value
libc6 >= 2.4
libchemps2-2 = 1.8.4-2
libgcc1 >= 1:3.0
libstdc++6 >= 5.2
python << 2.8
python >= 2.7~
python-numpy >= 1:1.10.0~b1
python-numpy-abi9 -
python:any << 2.8
python:any >= 2.7~

Download

Type URL
Binary Package python-chemps2_1.8.4-2_i386.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/CheMPS2-1.8.4.egg-info
/usr/lib/python2.7/dist-packages/PyCheMPS2.i386-linux-gnu.so
/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_1.8.4-2_i386.deb changelog.

See Also

Package Description
python-cherrypy_2.3.0-5_all.deb Python web development framework
python-chm_0.8.4.1-1_i386.deb Python binding for CHMLIB
python-cigi_3.3.3a+svn818-10ubuntu2_i386.deb Python bindings for the CIGI class library
python-cinfony_1.2-1_all.deb Python abstraction layer to cheminformatics toolkits
python-circuits-doc_3.1.0+ds1-1_all.deb event-driven framework with a component architecture (Documentation)
python-circuits_3.1.0+ds1-1_all.deb event-driven framework with a component architecture
python-citeproc_0.3.0-2_all.deb Citation Style Language (CSL) processor for Python
python-cjson_1.1.0-2_i386.deb Very fast JSON encoder/decoder for Python
python-ck_1.7.2-1_all.deb Python2 light-weight knowledge manager
python-ckanclient_0.9-1.1_i386.deb CKAN client Python package
python-clang-3.8_3.8.1-24ubuntu7_i386.deb Clang Python Bindings
python-clang-3.9_3.9.1-17ubuntu1_i386.deb Clang Python Bindings
python-clang-4.0_4.0.1-6_i386.deb Clang Python Bindings
python-clang-5.0_5.0-3_i386.deb Clang Python Bindings
python-clearsilver_0.10.5-1.6build3_i386.deb Python bindings for clearsilver
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