# chemps2 1.8.5-1 source package in Ubuntu

## Changelog

chemps2 (1.8.5-1) unstable; urgency=medium * Changes upstream 1.8.5 * Install cmake config files with libchemps2-dev (Closes: #887104) * Install cmake target files with libchemps2-dev * Bump Standards-Version to 4.1.3 * Deprecate python-chemps2 package * Introduce python3-chemps2 package * Update rules: python3, dh_numpy3 * Build-Depends remove python-all, python-setuptools, python-docutils, python-sphinx, cython, python-numpy and libpython-dev * Build-Depends add python3-all (>= 3.6), python3-setuptools, python3-docutils, python3-sphinx, cython3, python3-numpy and libpython3-dev * Update copyright -- Sebastian Wouters <email address hidden> Mon, 15 Jan 2018 22:42:13 +0100

## Upload details

- Uploaded by:
- Debichem Team on 2018-02-05

- Uploaded to:
- Sid

- Original maintainer:
- Debichem Team

- Architectures:
- any all

- Section:
- misc

- Urgency:
- Medium Urgency

## See full publishing history Publishing

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

Bionic | release | on 2018-02-05 | universe | misc |

## Downloads

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

chemps2_1.8.5-1.dsc | 2.4 KiB | e05f80800811a6531d9e0b39416b076618c0efb022a6b0fff66ce1375b115e1b |

chemps2_1.8.5.orig.tar.gz | 1.2 MiB | b7cdda827f218102fe9ac86a1f78c81b1b137ffdb6680dece9baa4893b8bb5d7 |

chemps2_1.8.5-1.debian.tar.xz | 13.2 KiB | 4e58693e0ac78ef86adebe4eb068cb3e754ba736335800e80ae038936ec4f739 |

### Available diffs

- diff from 1.8.4-2 to 1.8.5-1 (21.7 KiB)

No changes file available.

## Binary packages built by this source

- chemps2: Executable to call libchemps2-2 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 wavefunction method allows one

to obtain numerical accuracy in active spaces beyond the capabilities

of full configuration interaction (FCI), and allows one to extract

the 2-, 3-, and 4-particle reduced density matrices (2-, 3- and 4-RDM)

of the active space.

.

For general active spaces up to 40 electrons in 40 orbitals can be

handled with DMRG, and for one-dimensional active spaces up to 100

electrons in 100 orbitals. The 2-RDM of these active spaces can

also be easily extracted, while the 3- and 4-RDM are limited to

about 28 orbitals.

.

When the active space size becomes prohibitively expensive for FCI,

DMRG can be used to replace the FCI solver in the complete active

space self consistent field (CASSCF) method and the corresponding

complete active space second order perturbation theory (CASPT2).

The corresponding methods are called DMRG-SCF and DMRG-CASPT2,

respectively. For DMRG-SCF the active space 2-RDM is required, and

for DMRG-CASPT2 the active space 4-RDM.

.

This package installs the executable which parses Hamiltonians in

fcidump format, performs DMRG-SCF and DMRG-CASPT2 calculations as

specified by the user.

- chemps2-dbgsym: debug symbols for chemps2

- chemps2-doc: Documentation of the libchemps2-2 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 wavefunction method allows one

to obtain numerical accuracy in active spaces beyond the capabilities

of full configuration interaction (FCI), and allows one to extract

the 2-, 3-, and 4-particle reduced density matrices (2-, 3- and 4-RDM)

of the active space.

.

For general active spaces up to 40 electrons in 40 orbitals can be

handled with DMRG, and for one-dimensional active spaces up to 100

electrons in 100 orbitals. The 2-RDM of these active spaces can

also be easily extracted, while the 3- and 4-RDM are limited to

about 28 orbitals.

.

When the active space size becomes prohibitively expensive for FCI,

DMRG can be used to replace the FCI solver in the complete active

space self consistent field (CASSCF) method and the corresponding

complete active space second order perturbation theory (CASPT2).

The corresponding methods are called DMRG-SCF and DMRG-CASPT2,

respectively. For DMRG-SCF the active space 2-RDM is required, and

for DMRG-CASPT2 the active space 4-RDM.

.

This is the common documentation package.

- libchemps2-2: 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 wavefunction method allows one

to obtain numerical accuracy in active spaces beyond the capabilities

of full configuration interaction (FCI), and allows one to extract

the 2-, 3-, and 4-particle reduced density matrices (2-, 3- and 4-RDM)

of the active space.

.

For general active spaces up to 40 electrons in 40 orbitals can be

handled with DMRG, and for one-dimensional active spaces up to 100

electrons in 100 orbitals. The 2-RDM of these active spaces can

also be easily extracted, while the 3- and 4-RDM are limited to

about 28 orbitals.

.

When the active space size becomes prohibitively expensive for FCI,

DMRG can be used to replace the FCI solver in the complete active

space self consistent field (CASSCF) method and the corresponding

complete active space second order perturbation theory (CASPT2).

The corresponding methods are called DMRG-SCF and DMRG-CASPT2,

respectively. For DMRG-SCF the active space 2-RDM is required, and

for DMRG-CASPT2 the active space 4-RDM.

- libchemps2-2-dbgsym: debug symbols for libchemps2-2

- libchemps2-dev: C++ headers, static library, and symlink for libchemps2-2
chemps2 is a scientific library which contains a spin-adapted

implementation of the density matrix renormalization group (DMRG)

for ab initio quantum chemistry. This wavefunction method allows one

to obtain numerical accuracy in active spaces beyond the capabilities

of full configuration interaction (FCI), and allows one to extract

the 2-, 3-, and 4-particle reduced density matrices (2-, 3- and 4-RDM)

of the active space.

.

For general active spaces up to 40 electrons in 40 orbitals can be

handled with DMRG, and for one-dimensional active spaces up to 100

electrons in 100 orbitals. The 2-RDM of these active spaces can

also be easily extracted, while the 3- and 4-RDM are limited to

about 28 orbitals.

.

When the active space size becomes prohibitively expensive for FCI,

DMRG can be used to replace the FCI solver in the complete active

space self consistent field (CASSCF) method and the corresponding

complete active space second order perturbation theory (CASPT2).

The corresponding methods are called DMRG-SCF and DMRG-CASPT2,

respectively. For DMRG-SCF the active space 2-RDM is required, and

for DMRG-CASPT2 the active space 4-RDM.

.

This package installs the C++ headers, static library, and symlink

for libchemps2.

- python3-chemps2: Python 3 interface for libchemps2-2
chemps2 is a scientific library which contains a spin-adapted

implementation of the density matrix renormalization group (DMRG)

for ab initio quantum chemistry. This wavefunction method allows one

to obtain numerical accuracy in active spaces beyond the capabilities

of full configuration interaction (FCI), and allows one to extract

the 2-, 3-, and 4-particle reduced density matrices (2-, 3- and 4-RDM)

of the active space.

.

For general active spaces up to 40 electrons in 40 orbitals can be

handled with DMRG, and for one-dimensional active spaces up to 100

electrons in 100 orbitals. The 2-RDM of these active spaces can

also be easily extracted, while the 3- and 4-RDM are limited to

about 28 orbitals.

.

When the active space size becomes prohibitively expensive for FCI,

DMRG can be used to replace the FCI solver in the complete active

space self consistent field (CASSCF) method and the corresponding

complete active space second order perturbation theory (CASPT2).

The corresponding methods are called DMRG-SCF and DMRG-CASPT2,

respectively. For DMRG-SCF the active space 2-RDM is required, and

for DMRG-CASPT2 the active space 4-RDM.

.

This package installs the library for Python 3.

- python3-chemps2-dbgsym: debug symbols for python3-chemps2