Ubuntu
chemps2 package

chemps2 1.6-1build3 source package in Ubuntu

Changelog

chemps2 (1.6-1build3) xenial; urgency=medium

  * Rebuild against new gsl SONAME change.

 -- Michael Terry <email address hidden>  Tue, 08 Dec 2015 12:33:23 -0500

Upload details

Uploaded by:
Michael Terry
Uploaded to:
Xenial
Original maintainer:
Debichem Team
Architectures:
any all
Section:
misc
Urgency:
Medium Urgency

See full publishing history Publishing

Series Pocket Published Component Section

Downloads

File Size SHA-256 Checksum
chemps2_1.6.orig.tar.gz 699.1 KiB aa1226cba0fe14ae5083833902cacffeb565a9d5e8f40dddb9d563b8fa6679d8
chemps2_1.6-1build3.debian.tar.xz 11.1 KiB 193043fd2ebbb22f166c42bd0bc931d6131d2f66909ba6574a1f1657b5f77918
chemps2_1.6-1build3.dsc 2.4 KiB dda87fb2c13ceb004da20366e8b6e41dc8bbe91518dd2b757a51f168d7e2651f

Available diffs

View changes file

Binary packages built by this source

chemps2: Executable to call libchemps2-1 from the command line

 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 executable which parses Hamiltonians in
 fcidump format, performs DMRG sweeps according to a user-defined
 convergence scheme, and writes the 2-RDM as output.

chemps2-dbgsym: debug symbols for package chemps2

 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 executable which parses Hamiltonians in
 fcidump format, performs DMRG sweeps according to a user-defined
 convergence scheme, and writes the 2-RDM as output.

chemps2-doc: Documentation of the libchemps2-1 package

 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 is the common documentation package.

libchemps2-1: Spin-adapted DMRG for ab initio quantum chemistry

 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): up to 40 electrons in 40
 orbitals for general active spaces; and up to 100 electrons in
 100 orbitals for one-dimensional active spaces, such as the
 pi-system of all-trans polyenes.
 .
 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 version of chemps2 is parallelized for shared memory
 architectures with OpenMP.

libchemps2-1-dbgsym: debug symbols for package libchemps2-1

 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): up to 40 electrons in 40
 orbitals for general active spaces; and up to 100 electrons in
 100 orbitals for one-dimensional active spaces, such as the
 pi-system of all-trans polyenes.
 .
 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 version of chemps2 is parallelized for shared memory
 architectures with OpenMP.

libchemps2-dev: C++ headers, static library, and symlink for libchemps2-1

 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 C++ headers, static library, and symlink
 for libchemps2.

python-chemps2: Python 2 interface for libchemps2-1

 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.