chemps2-doc_1.8.9-1_all.deb


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Description

chemps2-doc - Documentation of the libchemps2-3 package

Property Value
Distribution Debian 10 (Buster)
Repository Debian Main amd64
Package name chemps2-doc
Package version 1.8.9
Package release 1
Package architecture all
Package type deb
Installed size 1008 B
Download size 501.43 KB
Official Mirror ftp.br.debian.org
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 is the common documentation package.

Alternatives

Package Version Architecture Repository
chemps2-doc_1.8.9-1_all.deb 1.8.9 all Debian Main
chemps2-doc - - -

Download

Type URL
Binary Package chemps2-doc_1.8.9-1_all.deb
Source Package chemps2

Install Howto

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

Files

Path
/usr/share/doc-base/libchemps2-doc
/usr/share/doc/chemps2-doc/CHANGELOG.md.gz
/usr/share/doc/chemps2-doc/changelog.Debian.gz
/usr/share/doc/chemps2-doc/changelog.gz
/usr/share/doc/chemps2-doc/copyright
/usr/share/doc/libchemps2/rst
/usr/share/doc/libchemps2/html/caspt2.html
/usr/share/doc/libchemps2/html/dmrgscf.html
/usr/share/doc/libchemps2/html/dmrgscfcalcs.html
/usr/share/doc/libchemps2/html/genindex.html
/usr/share/doc/libchemps2/html/handson.html
/usr/share/doc/libchemps2/html/index.html
/usr/share/doc/libchemps2/html/inoutput.html
/usr/share/doc/libchemps2/html/interfaces.html
/usr/share/doc/libchemps2/html/matrixelements.html
/usr/share/doc/libchemps2/html/method.html
/usr/share/doc/libchemps2/html/objects.inv
/usr/share/doc/libchemps2/html/publications.html
/usr/share/doc/libchemps2/html/resources.html
/usr/share/doc/libchemps2/html/search.html
/usr/share/doc/libchemps2/html/searchindex.js
/usr/share/doc/libchemps2/html/sourcecode.html
/usr/share/doc/libchemps2/html/symmetry.html
/usr/share/doc/libchemps2/html/_images/Comparison.png
/usr/share/doc/libchemps2/html/_images/ComparisonN2.png
/usr/share/doc/libchemps2/html/_images/ExtrapolationN2reorder.png
/usr/share/doc/libchemps2/html/_images/handson_comparison.png
/usr/share/doc/libchemps2/html/_images/handson_orbitals.png
/usr/share/doc/libchemps2/html/_images/multi_node_h2o.png
/usr/share/doc/libchemps2/html/_images/polyene_scaling.png
/usr/share/doc/libchemps2/html/_images/single_node_h2o.png
/usr/share/doc/libchemps2/html/_sources/caspt2.rst.txt
/usr/share/doc/libchemps2/html/_sources/dmrgscf.rst.txt
/usr/share/doc/libchemps2/html/_sources/dmrgscfcalcs.rst.txt
/usr/share/doc/libchemps2/html/_sources/handson.rst.txt
/usr/share/doc/libchemps2/html/_sources/index.rst.txt
/usr/share/doc/libchemps2/html/_sources/inoutput.rst.txt
/usr/share/doc/libchemps2/html/_sources/interfaces.rst.txt
/usr/share/doc/libchemps2/html/_sources/matrixelements.rst.txt
/usr/share/doc/libchemps2/html/_sources/method.rst.txt
/usr/share/doc/libchemps2/html/_sources/publications.rst.txt
/usr/share/doc/libchemps2/html/_sources/resources.rst.txt
/usr/share/doc/libchemps2/html/_sources/sourcecode.rst.txt
/usr/share/doc/libchemps2/html/_sources/symmetry.rst.txt
/usr/share/doc/libchemps2/html/_static/CheMPS2logo.png
/usr/share/doc/libchemps2/html/_static/ajax-loader.gif
/usr/share/doc/libchemps2/html/_static/basic.css
/usr/share/doc/libchemps2/html/_static/classic.css
/usr/share/doc/libchemps2/html/_static/comment-bright.png
/usr/share/doc/libchemps2/html/_static/comment-close.png
/usr/share/doc/libchemps2/html/_static/comment.png
/usr/share/doc/libchemps2/html/_static/default.css
/usr/share/doc/libchemps2/html/_static/doctools.js
/usr/share/doc/libchemps2/html/_static/documentation_options.js
/usr/share/doc/libchemps2/html/_static/down-pressed.png
/usr/share/doc/libchemps2/html/_static/down.png
/usr/share/doc/libchemps2/html/_static/file.png
/usr/share/doc/libchemps2/html/_static/minus.png
/usr/share/doc/libchemps2/html/_static/plus.png
/usr/share/doc/libchemps2/html/_static/pygments.css
/usr/share/doc/libchemps2/html/_static/searchtools.js
/usr/share/doc/libchemps2/html/_static/sidebar.js
/usr/share/doc/libchemps2/html/_static/up-pressed.png
/usr/share/doc/libchemps2/html/_static/up.png
/usr/share/doc/libchemps2/html/_static/websupport.js

Changelog

2018-11-16 - Sebastian Wouters <sebastianwouters@gmail.com>
chemps2 (1.8.9-1) unstable; urgency=medium
* Upstream 1.8.9: Bug fix long double literals in Wigner.cpp
2018-10-05 - Sebastian Wouters <sebastianwouters@gmail.com>
chemps2 (1.8.8-1) unstable; urgency=medium
* Upstream 1.8.8: Print number of MPS variables
2018-05-19 - Sebastian Wouters <sebastianwouters@gmail.com>
chemps2 (1.8.7-3) unstable; urgency=medium
* autopkgtest: renamed upstream to libtest,
added pytest and bintest
2018-05-05 - Sebastian Wouters <sebastianwouters@gmail.com>
chemps2 (1.8.7-2) unstable; urgency=medium
* libchemps2-dev Multi-Arch: no (Closes: #897329)
* rules: export DEB_BUILD_MAINT_OPTIONS=hardening=+all
* Bump debhelper to 11
* Bump Standards-Version to 4.1.4
* Added autopkgtest (upstream test1)
2018-03-25 - Sebastian Wouters <sebastianwouters@gmail.com>
chemps2 (1.8.7-1) unstable; urgency=medium
* Upstream 1.8.6: Set initial guess to ROHF determinant
* Added optional arguments to DMRG::DMRG and
DMRG::setupBookkeeperAndMPS
* Upstream 1.8.7: Bump up SO version
* libchemps2-2 becomes libchemps2-3
2018-01-15 - Sebastian Wouters <sebastianwouters@gmail.com>
chemps2 (1.8.5-1) unstable; urgency=medium
* Changes upstream 1.8.5
* Install cmake config files with libchemps2-dev (Closes: #887104)
* Install cmake target files with libchemps2-dev
* Bump Standards-Version to 4.1.3
* Deprecate python-chemps2 package
* Introduce python3-chemps2 package
* Update rules: python3, dh_numpy3
* Build-Depends remove python-all, python-setuptools,
python-docutils, python-sphinx, cython,
python-numpy and libpython-dev
* Build-Depends add python3-all (>= 3.6), python3-setuptools,
python3-docutils, python3-sphinx, cython3,
python3-numpy and libpython3-dev
* Update copyright
2017-07-16 - Sebastian Wouters <sebastianwouters@gmail.com>
chemps2 (1.8.4-2) unstable; urgency=medium
* Upload to unstable now that Stretch is released
* Bump debhelper to 10
* Bump Standards-Version to 4.0.0
* In copyright-format https is preferred
* Cmake 3.0.2 required by upstream 1.8.4
* Overwrite CMAKE_VERBOSE_MAKEFILE=OFF in upstream
by passing VERBOSE=1 to make in debian/rules
* Multi-Arch: foreign for chemps2-doc
* Multi-Arch: same for libchemps2-2, libchemps2-dev,
and python-chemps2
2017-05-23 - Sebastian Wouters <sebastianwouters@gmail.com>
chemps2 (1.8.4-1) experimental; urgency=medium
* Upstream release v1.8.4 (MOLCAS interface + build system)
2016-12-08 - Sebastian Wouters <sebastianwouters@gmail.com>
chemps2 (1.8.3-2) unstable; urgency=medium
* Fix lintian errors (i386 build)
2016-11-15 - Sebastian Wouters <sebastianwouters@gmail.com>
chemps2 (1.8.3-1) unstable; urgency=medium
* Upstream release v1.8.3 (MOLCAS interface)

See Also

Package Description
chemps2_1.8.9-1+b2_amd64.deb Executable to call libchemps2-3 from the command line
chemtool_1.6.14-3_amd64.deb chemical structures drawing program
chess.app_2.8-2+b1_amd64.deb Chess for GNUstep ported from OPENSTEP
chessx_1.4.6-2_amd64.deb chess database
chewing-editor_0.1.1-3_amd64.deb user dictionary editor for the chewing input method
chewmail_1.3-1_all.deb mail archiver for various mailbox formats
chezdav_2.2-3_amd64.deb simple tool to share a directory with WebDAV
chezscheme9.5-dev_9.5+dfsg-6_amd64.deb Reliable, high performance Scheme compiler (C development files)
chezscheme9.5-doc_9.5+dfsg-6_all.deb Reliable, high performance Scheme compiler (documentation)
chezscheme9.5_9.5+dfsg-6_amd64.deb Reliable, high performance Scheme compiler (version 9.5)
chezscheme_9.5+dfsg-6_all.deb Reliable, high performance Scheme compiler
chiark-backup_6.0.3_all.deb backup system for small systems and networks
chiark-really_6.0.3_amd64.deb really - a tool for gaining privilege (simple, realistic sudo)
chiark-rwbuffer_6.0.3_amd64.deb readbuffer/writebuffer: prevents tape drive seesawing, etc
chiark-scripts_6.0.3_all.deb chiark system administration scripts
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