chemps2 1.6-1build1 source package in Ubuntu
Changelog
chemps2 (1.6-1build1) wily; urgency=medium * No-change rebuild for hdf5 soname change. -- Matthias Klose <email address hidden> Tue, 06 Oct 2015 12:21:37 +0000
Upload details
- Uploaded by:
- Matthias Klose
- Uploaded to:
- Wily
- 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.orig.tar.gz | 699.1 KiB | aa1226cba0fe14ae5083833902cacffeb565a9d5e8f40dddb9d563b8fa6679d8 |
| chemps2_1.6-1build1.debian.tar.xz | 11.0 KiB | aa791c650a15d441278f5a69fc7400b647923e523c78b9e435fe62fafd46afae |
| chemps2_1.6-1build1.dsc | 2.4 KiB | 5dba397b538097556ebfd426081b590cb81e13604b70531ff4af8639fd6b4b40 |
Available diffs
- diff from 1.6-1 (in Debian) to 1.6-1build1 (304 bytes)
Binary packages built by this source
- chemps2: No summary available for chemps2 in ubuntu wily.
No description available for chemps2 in ubuntu wily.
- chemps2-dbgsym: No summary available for chemps2-dbgsym in ubuntu wily.
No description available for chemps2-dbgsym in ubuntu wily.
- chemps2-doc: No summary available for chemps2-doc in ubuntu wily.
No description available for chemps2-doc in ubuntu wily.
- 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.
- python-chemps2-dbgsym: No summary available for python-chemps2-dbgsym in ubuntu wily.
No description available for python-
chemps2- dbgsym in ubuntu wily.
