# chemps2 1.6-1build1~ubuntu14.04.1 source package in Ubuntu

## Changelog

chemps2 (1.6-1build1~ubuntu14.04.1) trusty-backports; urgency=medium * No-change backport to trusty (LP: #1493843) -- Micah Gersten <email address hidden> Sun, 01 Nov 2015 14:32:38 -0600

## Upload details

- Uploaded by:
- Micah Gersten

- Uploaded to:
- Trusty

- Original maintainer:
- Debichem Team

- Architectures:
- any all

- Section:
- libs

- Urgency:
- Medium Urgency

## See full publishing history Publishing

Series | Published | Component | Section | |
---|---|---|---|---|

Trusty | backports | universe | libs |

## Downloads

File | Size | SHA-256 Checksum |
---|---|---|

chemps2_1.6.orig.tar.gz | 699.1 KiB | aa1226cba0fe14ae5083833902cacffeb565a9d5e8f40dddb9d563b8fa6679d8 |

chemps2_1.6-1build1~ubuntu14.04.1.debian.tar.gz | 12.3 KiB | 2fa4cbfdbe70d391902c3d127cf4780a55fd00073272879009c5ac25760effb9 |

chemps2_1.6-1build1~ubuntu14.04.1.dsc | 2.4 KiB | 7b932679804cdc1f8b263b83d39c62339e6a500bc396183f5f70af64c02cf7c6 |

### Available diffs

## 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.

- python-chemps2-dbgsym: debug symbols for package python-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 library for Python 2.