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 Pocket 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

View changes file

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.