mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-11-07 06:33:49 +01:00
89 lines
4.1 KiB
ReStructuredText
89 lines
4.1 KiB
ReStructuredText
.. _Autoconf: http://www.gnu.org/software/autoconf
|
|
.. _Bats: https://github.com/sstephenson/bats
|
|
.. _BLAS: http://www.netlib.org/blas/
|
|
.. _Core: https://opensource.janestreet.com/core/
|
|
.. _Dice: https://sanshar.github.io/Dice/
|
|
.. _EMSL_Basis_Set_Exchange_Local: https://github.com/TApplencourt/EMSL_Basis_Set_Exchange_Local
|
|
.. _EZFIO: http://gitlab.com/scemama/EZFIO
|
|
.. _external plugins: https://gitlab.com/scemama/qp_plugins
|
|
.. _GAMESS: https://www.msg.chem.iastate.edu/gamess/
|
|
.. _GNU make: http://www.gnu.org/software/make
|
|
.. _GNU Patch: http://savannah.gnu.org/projects/patch
|
|
.. _Irene: http://www-hpc.cea.fr/en/complexe/tgcc-Irene.htm
|
|
.. _IRPF90: http://irpf90.ups-tlse.fr
|
|
.. _LAPACK: http://www.netlib.org/lapack/
|
|
.. _Molden: http://cheminf.cmbi.ru.nl/molden/
|
|
.. _NECI: https://github.com/ghb24/NECI_STABLE
|
|
.. _Ninja: https://ninja-build.org/
|
|
.. _NWChem: http://www.nwchem-sw.org/
|
|
.. _OCaml: http://ocaml.org/
|
|
.. _OPAM: http://opam.ocaml.org/
|
|
.. _Olympe: https://www.calmip.univ-toulouse.fr/spip.php?article582&lang=fr
|
|
.. _Python: http://www.python.org
|
|
.. _QMC=Chem: https://gitlab.com/scemama/qmcchem
|
|
.. _QMCPack: https://qmcpack.org
|
|
.. _resultsFile: http://gitlab.com/scemama/resultsFile
|
|
.. _SLURM: https://slurm.schedmd.com/
|
|
.. _ZeroMQ: http://zeromq.org/
|
|
.. _Zlib: http://zlib.net
|
|
|
|
|
|
.. |Bats| replace:: `Bats`_
|
|
.. |BLAS| replace:: `BLAS`_
|
|
.. |EZFIO| replace:: `EZFIO`_
|
|
.. |GAMESS| replace:: `GAMESS`_
|
|
.. |IRPF90| replace:: `IRPF90`_
|
|
.. |LAPACK| replace:: `LAPACK`_
|
|
.. |Ninja| replace:: `Ninja`_
|
|
.. |OCaml| replace:: `OCaml`_
|
|
.. |OPAM| replace:: `OPAM`_
|
|
.. |Python| replace:: `Python`_
|
|
.. |qp| replace:: *Quantum Package*
|
|
.. |resultsFile| replace:: `resultsFile`_
|
|
.. |SLURM| replace:: `SLURM`_
|
|
.. |ZeroMQ| replace:: `ZeroMQ`_
|
|
|
|
.. |AO| replace:: :abbr:`AO (Atomic Orbital)`
|
|
.. |AOs| replace:: :abbr:`AOs (Atomic Orbitals)`
|
|
.. |CAS| replace:: :abbr:`CAS (Complete Active Space)`
|
|
.. |CAS-SD| replace:: :abbr:`CAS-SD (Complete Active Space plus all Singles and Doubles)`
|
|
.. |CCD| replace:: :abbr:`CCD (Coupled Cluster with Double Excitations)`
|
|
.. |CCSD| replace:: :abbr:`CCSD (Coupled Cluster with Single and Double Excitations)`
|
|
.. |CID| replace:: :abbr:`CID (Configuration Interaction with Double Excitations)`
|
|
.. |CIPSI| replace:: :abbr:`CIPSI (Configuration Interaction using a Perturbative Selection)`
|
|
.. |CI| replace:: :abbr:`CI (Configuration Interaction)`
|
|
.. |CISD| replace:: :abbr:`CISD (Configuration Interaction with Single and Double Excitations)`
|
|
.. |CIS| replace:: :abbr:`CIS (Configuration Interaction with Single Excitations)`
|
|
.. |DFT| replace:: :abbr:`DFT (Density Functional Theory)`
|
|
.. |DDCI| replace:: :abbr:`DDCI (Difference Dedicated Configuration Interaction)`
|
|
.. |DIIS| replace:: :abbr:`DIIS (Direct Inversion of the Iterative Subspace)`
|
|
.. |FCI| replace:: :abbr:`FCI (Full Configuration Interaction)`
|
|
.. |HF| replace:: :abbr:`HF (Hartree-Fock)`
|
|
.. |MO| replace:: :abbr:`MO (Molecular Orbital)`
|
|
.. |MOs| replace:: :abbr:`MOs (Molecular Orbitals)`
|
|
.. |MP2| replace:: :abbr:`MP2 (Moller-Plesset second order perturbative correction)`
|
|
.. |MPI| replace:: :abbr:`MPI (Message Passing Interface)`
|
|
.. |MRCC| replace:: :abbr:`MRCC (Multi-Reference Coupled Cluster)`
|
|
.. |MRPT| replace:: :abbr:`MRPT (Multi-Reference Perturbation Theory)`
|
|
.. |PT2| replace:: :abbr:`PT2 (Second order perturbative correction)`
|
|
.. |QMC| replace:: :abbr:`QMC (Quantum Monte Carlo)`
|
|
.. |rst| replace:: :abbr:`RST (ReStructured Text)`
|
|
.. |SCF| replace:: :abbr:`SCF (Self Consistent Field)`
|
|
.. |RSH| replace:: :abbr:`RSH (Range Separated Hybrids)`
|
|
.. |RSDFT| replace:: :abbr:`RSDFT (Range Separated Density Functional Theory)`
|
|
.. |KS-DFT| replace:: :abbr:`KS-DFT (Kohn-Sham Density Functional Theory)`
|
|
.. |sCI| replace:: :abbr:`sCI (Selected-CI)`
|
|
.. |WFT| replace:: :abbr:`WFT (Wave Function Theory)`
|
|
.. |CASSCF| replace:: |CAS| - |SCF|
|
|
.. |FCIQMC| replace:: |FCI| - |QMC|
|
|
|
|
.. |kalpha| replace:: :math:`|\alpha \rangle`
|
|
.. |H| replace:: :math:`\hat H`
|
|
.. |Psi| replace:: :math:`|\Psi \rangle`
|
|
.. |S^2| replace:: :math:`\widehat{S^2}`
|
|
.. |true| replace:: ``true``
|
|
.. |false| replace:: ``false``
|
|
.. |README| replace:: :file:`README.rst`
|
|
.. |NEED| replace:: :file:`NEED`
|
|
|