chemps2 1.8.10-2 source package in Ubuntu
Changelog
chemps2 (1.8.10-2) unstable; urgency=medium * debian/rules (override_dh_auto_build): Build python extension during both arch-all and arch-any builds. * debian/libchemps2-3.symbols: Updated. -- Michael Banck <email address hidden> Mon, 22 Feb 2021 09:03:12 +0100
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_1.8.10-2.dsc | 2.5 KiB | 5cd9b5c6d0019dadb952e863a1b6b67b016b9dd9de68f230ef8fb87e21337621 |
chemps2_1.8.10.orig.tar.gz | 1.2 MiB | 7d1dd47a6473e5a60eabcc0f5d84a6c68ebf777c8dba20ee35052054c59f734e |
chemps2_1.8.10-2.debian.tar.xz | 14.3 KiB | e9e92e9d62d173e1ab2595cb63ab4dfaa550afadb133df1521f2a9dc2b668c96 |
Available diffs
- diff from 1.8.10-1 to 1.8.10-2 (1.4 KiB)
No changes file available.
Binary packages built by this source
- chemps2: No summary available for chemps2 in ubuntu hirsute.
No description available for chemps2 in ubuntu hirsute.
- chemps2-dbgsym: No summary available for chemps2-dbgsym in ubuntu hirsute.
No description available for chemps2-dbgsym in ubuntu hirsute.
- chemps2-doc: Documentation of the libchemps2-3 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.
- libchemps2-3: No summary available for libchemps2-3 in ubuntu hirsute.
No description available for libchemps2-3 in ubuntu hirsute.
- libchemps2-3-dbgsym: No summary available for libchemps2-3-dbgsym in ubuntu impish.
No description available for libchemps2-3-dbgsym in ubuntu impish.
- libchemps2-dev: C++ headers, static library, and symlink for libchemps2-3
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: No summary available for python3-chemps2 in ubuntu hirsute.
No description available for python3-chemps2 in ubuntu hirsute.
- python3-chemps2-dbgsym: No summary available for python3-chemps2-dbgsym in ubuntu hirsute.
No description available for python3-
chemps2- dbgsym in ubuntu hirsute.