mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-12-22 19:43:32 +01:00
8b22e38c9c
* fixed laplacian of aos * corrected the laplacians of aos * added dft_one_e * added new feature for new dft functionals * changed the configure to add new functionals * changed the configure * added dft_one_e/README.rst * added README.rst in new_functionals * added source/programmers_guide/new_ks.rst * Thesis Yann * Added gmp installation in configure * improved qp_e_conv_fci * Doc * Typos * Added variance_max * Fixed completion in qp_create * modif TODO * fixed DFT potential for n_states gt 1 * improved pot pbe * trying to improve sr PBE * fixed potential pbe * fixed the vxc smashed for pbe sr and normal * Comments in selection * bug fixed by peter * Fixed bug with zero beta electrons * Update README.rst * Update e_xc_new_func.irp.f * Update links.rst * Update quickstart.rst * Update quickstart.rst * updated cipsi * Fixed energies of non-expected s2 (#9) * Moved diag_algorithm in Davdison * Add print_ci_vector in tools (#11) * Fixed energies of non-expected s2 * Moved diag_algorithm in Davdison * Fixed travis * Added print_ci_vector * Documentation * Cleaned qp_set_mo_class.ml * Removed Core in taskserver * Merge develop-toto and manus (#12) * Fixed energies of non-expected s2 * Moved diag_algorithm in Davdison * Fixed travis * Added print_ci_vector * Documentation * Cleaned qp_set_mo_class.ml * Removed Core in taskserver * Frozen core for heavy atoms * Improved molden module * In sync with manus * Fixed some of the documentation errors * Develop toto (#13) * Fixed energies of non-expected s2 * Moved diag_algorithm in Davdison * Fixed travis * Added print_ci_vector * Documentation * Cleaned qp_set_mo_class.ml * Removed Core in taskserver * Frozen core for heavy atoms * Improved molden module * In sync with manus * Fixed some of the documentation errors * Develop manus (#14) * modified printing for rpt2 * Comment * Fixed plugins * Scripting for functionals * Documentation * Develop (#10) * fixed laplacian of aos * corrected the laplacians of aos * added dft_one_e * added new feature for new dft functionals * changed the configure to add new functionals * changed the configure * added dft_one_e/README.rst * added README.rst in new_functionals * added source/programmers_guide/new_ks.rst * Thesis Yann * Added gmp installation in configure * improved qp_e_conv_fci * Doc * Typos * Added variance_max * Fixed completion in qp_create * modif TODO * fixed DFT potential for n_states gt 1 * improved pot pbe * trying to improve sr PBE * fixed potential pbe * fixed the vxc smashed for pbe sr and normal * Comments in selection * bug fixed by peter * Fixed bug with zero beta electrons * Update README.rst * Update e_xc_new_func.irp.f * Update links.rst * Update quickstart.rst * Update quickstart.rst * updated cipsi * Fixed energies of non-expected s2 (#9) * Moved diag_algorithm in Davdison * some modifs * modified gfortran_debug.cfg * fixed automatization of functionals * modified e_xc_general.irp.f * minor modifs in ref_bitmask.irp.f * modifying functionals * rs_ks_scf and ks_scf compiles with the automatic handling of functionals * removed prints * fixed configure * fixed the new functionals * Merge toto * modified automatic functionals * Changed python into python2 * from_xyz suppressed * Cleaning repo * Update README.md * Update README.md * Contributors * Update GITHUB.md * bibtex
94 lines
4.3 KiB
ReStructuredText
94 lines
4.3 KiB
ReStructuredText
.. _Autoconf: http://www.gnu.org/software/autoconf
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.. _Bats: https://github.com/sstephenson/bats
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.. _BLAS: http://www.netlib.org/blas/
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.. _Core: https://opensource.janestreet.com/core/
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.. _Dice: https://sanshar.github.io/Dice/
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.. _EMSL_Basis_Set_Exchange_Local: https://github.com/TApplencourt/EMSL_Basis_Set_Exchange_Local
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.. _EZFIO: http://gitlab.com/scemama/EZFIO
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.. _external plugins: https://gitlab.com/scemama/qp_plugins
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.. _GAMESS: https://www.msg.chem.iastate.edu/gamess/
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.. _GNU make: http://www.gnu.org/software/make
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.. _GNU Patch: http://savannah.gnu.org/projects/patch
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.. _Irene: http://www-hpc.cea.fr/en/complexe/tgcc-Irene.htm
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.. _IRPF90: http://irpf90.ups-tlse.fr
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.. _LAPACK: http://www.netlib.org/lapack/
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.. _NECI: https://github.com/ghb24/NECI_STABLE
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.. _Ninja: https://ninja-build.org/
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.. _NWChem: http://www.nwchem-sw.org/
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.. _OCaml: http://ocaml.org/
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.. _OPAM: http://opam.ocaml.org/
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.. _Olympe: https://www.calmip.univ-toulouse.fr/spip.php?article582&lang=fr
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.. _Python: http://www.python.org
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.. _QMC=Chem: https://gitlab.com/scemama/qmcchem
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.. _QMCPack: https://qmcpack.org
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.. _resultsFile: http://gitlab.com/scemama/resultsFile
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.. _SLURM: https://slurm.schedmd.com/
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.. _ZeroMQ: http://zeromq.org/
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.. _Zlib: http://zlib.net
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.. |Bats| replace:: `Bats`_
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.. |BLAS| replace:: `BLAS`_
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.. |EZFIO| replace:: `EZFIO`_
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.. |GAMESS| replace:: `GAMESS`_
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.. |IRPF90| replace:: `IRPF90`_
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.. |LAPACK| replace:: `LAPACK`_
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.. |Ninja| replace:: `Ninja`_
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.. |OCaml| replace:: `OCaml`_
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.. |OPAM| replace:: `OPAM`_
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.. |Python| replace:: `Python`_
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.. |qp| replace:: *Quantum Package*
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.. |QP| replace:: *Quantum Package*
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.. |qpsh| replace:: *Quantum Package Shell*
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.. |QPSH| replace:: |qpsh|
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.. |resultsFile| replace:: `resultsFile`_
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.. |SLURM| replace:: `SLURM`_
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.. |ZeroMQ| replace:: `ZeroMQ`_
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.. |AO| replace:: :abbr:`AO (Atomic Orbital)`
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.. |AOs| replace:: :abbr:`AOs (Atomic Orbitals)`
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.. |CAS| replace:: :abbr:`CAS (Complete Active Space)`
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.. |CAS-SD| replace:: :abbr:`CAS-SD (Complete Active Space plus all Singles and Doubles)`
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.. |CCD| replace:: :abbr:`CCD (Coupled Cluster with Double Excitations)`
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.. |CCSD| replace:: :abbr:`CCSD (Coupled Cluster with Single and Double Excitations)`
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.. |CID| replace:: :abbr:`CID (Configuration Interaction with Double Excitations)`
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.. |CIPSI| replace:: :abbr:`CIPSI (Configuration Interaction using a Perturbative Selection)`
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.. |CI| replace:: :abbr:`CI (Configuration Interaction)`
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.. |CISD| replace:: :abbr:`CISD (Configuration Interaction with Single and Double Excitations)`
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.. |CASSCF| replace:: |CAS| - |SCF|
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.. |CIS| replace:: :abbr:`CIS (Configuration Interaction with Single Excitations)`
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.. |DDCI| replace:: :abbr:`DDCI (Difference Dedicated Configuration Interaction)`
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.. |DFT| replace:: :abbr:`DFT (Density Functional Theory)`
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.. |DIIS| replace:: :abbr:`DIIS (Direct Inversion of the Iterative Subspace)`
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.. |FCIQMC| replace:: |FCI| - |QMC|
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.. |FCI| replace:: :abbr:`FCI (Full Configuration Interaction)`
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.. |HF| replace:: :abbr:`HF (Hartree-Fock)`
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.. |KS-DFT| replace:: :abbr:`KS-DFT (Kohn-Sham Density Functional Theory)`
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.. |MO| replace:: :abbr:`MO (Molecular Orbital)`
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.. |MOs| replace:: :abbr:`MOs (Molecular Orbitals)`
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.. |MP2| replace:: :abbr:`MP2 (Moller-Plesset second order perturbative correction)`
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.. |MPI| replace:: :abbr:`MPI (Message Passing Interface)`
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.. |MRCC| replace:: :abbr:`MRCC (Multi-Reference Coupled Cluster)`
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.. |MRPT| replace:: :abbr:`MRPT (Multi-Reference Perturbation Theory)`
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.. |PT2| replace:: :abbr:`PT2 (Second order perturbative correction)`
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.. |QMC| replace:: :abbr:`QMC (Quantum Monte Carlo)`
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.. |ROHF| replace:: :abbr:`ROHF (Restricted Open-Shell Hartree-Fock)`
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.. |RSDFT| replace:: :abbr:`RSDFT (Range Separated Density Functional Theory)`
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.. |RSH| replace:: :abbr:`RSH (Range Separated Hybrids)`
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.. |rst| replace:: :abbr:`RST (ReStructured Text)`
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.. |SCF| replace:: :abbr:`SCF (Self Consistent Field)`
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.. |sCI| replace:: :abbr:`sCI (Selected-CI)`
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.. |WFT| replace:: :abbr:`WFT (Wave Function Theory)`
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.. |LDA| replace:: :abbr:`LDA (Local Density Approximation)`
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.. |PBE| replace:: :abbr:`PBE (Perdew-Burke-Ernzerhof)`
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.. |kalpha| replace:: :math:`|\alpha \rangle`
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.. |H| replace:: :math:`\hat H`
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.. |Psi| replace:: :math:`|\Psi \rangle`
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.. |S^2| replace:: :math:`\widehat{S^2}`
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.. |true| replace:: ``true``
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.. |false| replace:: ``false``
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.. |README| replace:: :file:`README.rst`
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.. |NEED| replace:: :file:`NEED`
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