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chemps2 package

chemps2 1.8.12-3.1build2 source package in Ubuntu

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chemps2 (1.8.12-3.1build2) noble; urgency=medium

  * No-change rebuild for CVE-2024-3094

 -- Steve Langasek <email address hidden>  Sun, 31 Mar 2024 17:47:46 +0000

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Uploaded by:
Steve Langasek
Uploaded to:
Noble
Original maintainer:
Ubuntu Developers
Architectures:
any all
Section:
misc
Urgency:
Medium Urgency

See full publishing history Publishing

Series Pocket Published Component Section
Oracular release universe misc
Noble release universe misc

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File Size SHA-256 Checksum
chemps2_1.8.12.orig.tar.gz 1.2 MiB eef1b92d74ac07fde58c043f64e8cac02b5400c209c44dcbb51641f86e0c7c83
chemps2_1.8.12-3.1build2.debian.tar.xz 15.1 KiB bab994193fef1b32a7221c56a966e58c7ce90071ad2c6a77a21b3e83dfeea36e
chemps2_1.8.12-3.1build2.dsc 2.7 KiB cf5b7aaa2373f5bb44a96a4510d8bb8121b2eeb998166475f094443de6574ae5

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Binary packages built by this source

chemps2: Executable to call libchemps2-3t64 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 libchemps2-3t64 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.

libchemps2-3t64: 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.

libchemps2-3t64-dbgsym: debug symbols for libchemps2-3t64
libchemps2-dev: C++ headers, static library, and symlink for libchemps2-3t64

 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: Python 3 interface for libchemps2-3t64

 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: debug symbols for python3-chemps2