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Source: chemps2
Section: libs
Priority: optional
Maintainer: Debichem Team <debichemdevel@lists.alioth.debian.org>
Uploaders: Sebastian Wouters <sebastianwouters@gmail.com>,
Michael Banck <mbanck@debian.org>
BuildDepends: debhelper (>= 11),
cmake (>= 3.0.2),
libblasdev,
liblapackdev,
libhdf5dev,
dhpython,
python3all (>= 3.6),
python3setuptools,
python3docutils,
python3sphinx (>= 1.1),
cython3 (>= 0.19),
python3numpy,
libpython3dev,
libjsmathjax,
libjsjquery,
libjsunderscore
StandardsVersion: 4.2.1
Homepage: http://sebwouters.github.io/CheMPS2/index.html
VcsGit: https://salsa.debian.org/debichemteam/chemps2.git
VcsBrowser: https://salsa.debian.org/debichemteam/chemps2
Package: libchemps23
Architecture: any
MultiArch: same
Depends: ${shlibs:Depends},
${misc:Depends}
Suggests: chemps2doc
Description: Spinadapted DMRG for ab initio quantum chemistry
chemps2 is a scientific library which contains a spinadapted
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 4particle reduced density matrices (2, 3 and 4RDM)
of the active space.
.
For general active spaces up to 40 electrons in 40 orbitals can be
handled with DMRG, and for onedimensional active spaces up to 100
electrons in 100 orbitals. The 2RDM of these active spaces can
also be easily extracted, while the 3 and 4RDM 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 DMRGSCF and DMRGCASPT2,
respectively. For DMRGSCF the active space 2RDM is required, and
for DMRGCASPT2 the active space 4RDM.
Package: libchemps2dev
Section: libdevel
Architecture: any
MultiArch: no
Depends: ${shlibs:Depends},
${misc:Depends},
libchemps23 (= ${binary:Version})
Suggests: chemps2doc
Description: C++ headers, static library, and symlink for libchemps23
chemps2 is a scientific library which contains a spinadapted
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 4particle reduced density matrices (2, 3 and 4RDM)
of the active space.
.
For general active spaces up to 40 electrons in 40 orbitals can be
handled with DMRG, and for onedimensional active spaces up to 100
electrons in 100 orbitals. The 2RDM of these active spaces can
also be easily extracted, while the 3 and 4RDM 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 DMRGSCF and DMRGCASPT2,
respectively. For DMRGSCF the active space 2RDM is required, and
for DMRGCASPT2 the active space 4RDM.
.
This package installs the C++ headers, static library, and symlink
for libchemps2.
Package: chemps2doc
Section: doc
Architecture: all
MultiArch: foreign
Depends: ${sphinxdoc:Depends},
${misc:Depends}
Description: Documentation of the libchemps23 package
chemps2 is a scientific library which contains a spinadapted
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 4particle reduced density matrices (2, 3 and 4RDM)
of the active space.
.
For general active spaces up to 40 electrons in 40 orbitals can be
handled with DMRG, and for onedimensional active spaces up to 100
electrons in 100 orbitals. The 2RDM of these active spaces can
also be easily extracted, while the 3 and 4RDM 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 DMRGSCF and DMRGCASPT2,
respectively. For DMRGSCF the active space 2RDM is required, and
for DMRGCASPT2 the active space 4RDM.
.
This is the common documentation package.
Package: chemps2
Section: science
Architecture: any
Depends: ${shlibs:Depends},
${misc:Depends},
libchemps23 (= ${binary:Version})
Breaks: libchemps21 (<< 1.71~)
Replaces: libchemps21 (<< 1.71~)
Suggests: chemps2doc
Description: Executable to call libchemps23 from the command line
chemps2 is a scientific library which contains a spinadapted
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 4particle reduced density matrices (2, 3 and 4RDM)
of the active space.
.
For general active spaces up to 40 electrons in 40 orbitals can be
handled with DMRG, and for onedimensional active spaces up to 100
electrons in 100 orbitals. The 2RDM of these active spaces can
also be easily extracted, while the 3 and 4RDM 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 DMRGSCF and DMRGCASPT2,
respectively. For DMRGSCF the active space 2RDM is required, and
for DMRGCASPT2 the active space 4RDM.
.
This package installs the executable which parses Hamiltonians in
fcidump format, performs DMRGSCF and DMRGCASPT2 calculations as
specified by the user.
Package: python3chemps2
Section: python
Architecture: any
MultiArch: same
Depends: ${python3:Depends},
${shlibs:Depends},
${misc:Depends},
libchemps23 (= ${binary:Version})
Suggests: chemps2doc
Description: Python 3 interface for libchemps23
chemps2 is a scientific library which contains a spinadapted
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 4particle reduced density matrices (2, 3 and 4RDM)
of the active space.
.
For general active spaces up to 40 electrons in 40 orbitals can be
handled with DMRG, and for onedimensional active spaces up to 100
electrons in 100 orbitals. The 2RDM of these active spaces can
also be easily extracted, while the 3 and 4RDM 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 DMRGSCF and DMRGCASPT2,
respectively. For DMRGSCF the active space 2RDM is required, and
for DMRGCASPT2 the active space 4RDM.
.
This package installs the library for Python 3.
