chemps2 1.8.4-2 source package in Ubuntu
Changelog
chemps2 (1.8.4-2) unstable; urgency=medium
* Upload to unstable now that Stretch is released
* Bump debhelper to 10
* Bump Standards-Version to 4.0.0
* In copyright-format https is preferred
* Cmake 3.0.2 required by upstream 1.8.4
* Overwrite CMAKE_VERBOSE_MAKEFILE=OFF in upstream
by passing VERBOSE=1 to make in debian/rules
* Multi-Arch: foreign for chemps2-doc
* Multi-Arch: same for libchemps2-2, libchemps2-dev,
and python-chemps2
-- Sebastian Wouters <email address hidden> Sun, 16 Jul 2017 15:21:57 +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_1.8.4-2.dsc | 2.4 KiB | 51146a511456ed01e6f1bcf18efd716e2a2159e46a7673c23305c881121e78f7 |
| chemps2_1.8.4.orig.tar.gz | 1.2 MiB | 667ee265849e0e85e99e079003bedba13f0dd70d0be572bfe06b6d49270a983b |
| chemps2_1.8.4-2.debian.tar.xz | 12.9 KiB | c944b880a6d6f1a1231068023c8cef8d54847d6e8f0ecd9c5fda8c99e2af1699 |
Available diffs
- diff from 1.8.4-1 to 1.8.4-2 (1.3 KiB)
No changes file available.
Binary packages built by this source
- chemps2: No summary available for chemps2 in ubuntu artful.
No description available for chemps2 in ubuntu artful.
- chemps2-dbgsym: No summary available for chemps2-dbgsym in ubuntu artful.
No description available for chemps2-dbgsym in ubuntu artful.
- chemps2-doc: No summary available for chemps2-doc in ubuntu artful.
No description available for chemps2-doc in ubuntu artful.
- libchemps2-2: No summary available for libchemps2-2 in ubuntu artful.
No description available for libchemps2-2 in ubuntu artful.
- libchemps2-2-dbgsym: No summary available for libchemps2-2-dbgsym in ubuntu artful.
No description available for libchemps2-2-dbgsym in ubuntu artful.
- 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.
- python-chemps2: No summary available for python-chemps2 in ubuntu bionic.
No description available for python-chemps2 in ubuntu bionic.
- python-chemps2-dbgsym: No summary available for python-chemps2-dbgsym in ubuntu artful.
No description available for python-
chemps2- dbgsym in ubuntu artful.
