Ubuntu
chemps2 package

chemps2 1.8.9-1build3 source package in Ubuntu

Changelog

chemps2 (1.8.9-1build3) focal; urgency=medium

  * No-change rebuild for libgcc-s1 package name change.

 -- Matthias Klose <email address hidden>  Mon, 23 Mar 2020 07:11:20 +0100

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Uploaded by:
Matthias Klose
Uploaded to:
Focal
Original maintainer:
Debichem Team
Architectures:
any all
Section:
misc
Urgency:
Medium Urgency

See full publishing history Publishing

Series Pocket Published Component Section
Focal release universe misc

Downloads

File Size SHA-256 Checksum
chemps2_1.8.9.orig.tar.gz 1.2 MiB ccd4c0d9432759d97690bf37a0333440f93513960c62d1f75842f090406a224d
chemps2_1.8.9-1build3.debian.tar.xz 14.2 KiB 61a77a166a9afa115fc5674e3b4af0e860d8a9c4ff6c58657982ae3cada25f9d
chemps2_1.8.9-1build3.dsc 2.5 KiB b8be8db16b7e1de118fd7519e236220a93c450218f3720f58798f02533715339

Available diffs

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: debug symbols for chemps2
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: 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: debug symbols for libchemps2-3
libchemps2-dev: No summary available for libchemps2-dev in ubuntu groovy.

No description available for libchemps2-dev in ubuntu groovy.

python3-chemps2: Python 3 interface 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 library for Python 3.

python3-chemps2-dbgsym: No summary available for python3-chemps2-dbgsym in ubuntu groovy.

No description available for python3-chemps2-dbgsym in ubuntu groovy.