chemps2 1.6-2 source package in Ubuntu
Changelog
chemps2 (1.6-2) unstable; urgency=medium [ Sebastian Wouters ] * Fix lintian warning manpage (moved from libchemps2-1 to chemps2 package) [ Bas Couwenberg ] * Update build dependencies for GSL 2, change libgsl0-dev to libgsl-dev (Closes: #807189) -- Graham Inggs <email address hidden> Wed, 16 Dec 2015 08:29:20 +0200
Upload details
- Uploaded by:
- Debichem Team
- Uploaded to:
- Sid
- Original maintainer:
- Debichem Team
- Architectures:
- any all
- Section:
- misc
- Urgency:
- Medium Urgency
See full publishing history Publishing
| Series | Published | Component | Section |
|---|
Downloads
| File | Size | SHA-256 Checksum |
|---|---|---|
| chemps2_1.6-2.dsc | 2.4 KiB | 6979e16631d5f485e4347a5e510a8a91e8622c730cd0b1517d22930c9fc3f1ce |
| chemps2_1.6.orig.tar.gz | 699.1 KiB | aa1226cba0fe14ae5083833902cacffeb565a9d5e8f40dddb9d563b8fa6679d8 |
| chemps2_1.6-2.debian.tar.xz | 11.0 KiB | fd79a58a8701558643be3e1c7fbd639a0dec22776afcdbc7bf84e1c2bcbfa561 |
Available diffs
- diff from 1.6-1build3 (in Ubuntu) to 1.6-2 (842 bytes)
No changes file available.
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.
