chemps2 1.8.9-1build1 source package in Ubuntu
Changelog
chemps2 (1.8.9-1build1) disco; urgency=medium * Rebuild against new libhdf5-103. -- Gianfranco Costamagna <email address hidden> Wed, 12 Dec 2018 11:20:11 +0100
Upload details
- Uploaded by:
- Gianfranco Costamagna
- Uploaded to:
- Disco
- 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_1.8.9.orig.tar.gz | 1.2 MiB | ccd4c0d9432759d97690bf37a0333440f93513960c62d1f75842f090406a224d |
chemps2_1.8.9-1build1.debian.tar.xz | 14.1 KiB | de6c0e6ffd2399686df38a729923b79c658d0637217a3dc5c32f03c5b069f855 |
chemps2_1.8.9-1build1.dsc | 2.5 KiB | ae49187e07f3558005550609ccd03cec909c8eda63a0a6fd30eb187b4f3f04e3 |
Available diffs
- diff from 1.8.9-1 (in Debian) to 1.8.9-1build1 (339 bytes)
Binary packages built by this source
- chemps2: Executable to call libchemps2-3 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: No summary available for chemps2-dbgsym in ubuntu disco.
No description available for chemps2-dbgsym in ubuntu disco.
- chemps2-doc: No summary available for chemps2-doc in ubuntu disco.
No description available for chemps2-doc in ubuntu disco.
- libchemps2-3: 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.
- libchemps2-3-dbgsym: No summary available for libchemps2-3-dbgsym in ubuntu eoan.
No description available for libchemps2-3-dbgsym in ubuntu eoan.
- libchemps2-dev: No summary available for libchemps2-dev in ubuntu eoan.
No description available for libchemps2-dev in ubuntu eoan.
- python3-chemps2: No summary available for python3-chemps2 in ubuntu disco.
No description available for python3-chemps2 in ubuntu disco.
- python3-chemps2-dbgsym: No summary available for python3-chemps2-dbgsym in ubuntu eoan.
No description available for python3-
chemps2- dbgsym in ubuntu eoan.