chemps2 1.6-3 source package in Ubuntu

Changelog

chemps2 (1.6-3) unstable; urgency=medium

  * Fix overwriting chemps2.1.gz (manpage moved from libchemps2-1
    to chemps2) (Closes: #808312)

 -- Sebastian Wouters <email address hidden>  Wed, 23 Dec 2015 21:31:16 +0100

Upload details

Uploaded by:
Debichem Team on 2015-12-27
Uploaded to:
Sid
Original maintainer:
Debichem Team
Architectures:
any all
Section:
misc
Urgency:
Medium Urgency

See full publishing history Publishing

Series Pocket Published Component Section
Xenial release on 2015-12-28 universe misc

Downloads

File Size SHA-256 Checksum
chemps2_1.6-3.dsc 2.4 KiB 922dad6e94ee280c17a150b552ebd947328bf9604b8d8bf5858dd170e89d7881
chemps2_1.6.orig.tar.gz 699.1 KiB aa1226cba0fe14ae5083833902cacffeb565a9d5e8f40dddb9d563b8fa6679d8
chemps2_1.6-3.debian.tar.xz 11.1 KiB 174d284df19bf9bd760a280b67b533bf3cdc7d419dbb1545f6e5f98b6404dc98

Available diffs

No changes file available.

Binary packages built by this source

chemps2: No summary available for chemps2 in ubuntu yakkety.

No description available for chemps2 in ubuntu yakkety.

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: No summary available for chemps2-doc in ubuntu yakkety.

No description available for chemps2-doc in ubuntu yakkety.

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.