Setting up DIRAC ================ * **Installation:** :doc:`Supported platforms ` | :doc:`Linux, Unix, Mac ` | :doc:`Windows ` | :doc:`Expert options ` | :doc:`System administrators ` * **Math libraries:** :doc:`Detection and linking ` | :doc:`MKL environment variables ` * **MPI:** :doc:`Forwarding environment variables ` * **64-bit integer support:** :doc:`Do I need it? ` | :doc:`Math libraries ` | :doc:`Troubleshooting ` * **Testing:** :doc:`Running the test set ` * **Example installations and run scripts:** :doc:`HPC cluster (Strasbourg) ` * **pam script:** :doc:`How to set the scratch directory ` | :doc:`How to define an alternative MPI launcher ` | :doc:`String replacement ` Updates and patches =================== :doc:`ChangeLog ` | :doc:`Known problems ` .. _FirstSteps: First steps in DIRAC territory ============================== * **Getting started:** :doc:`First calculation ` * **Molecule input formats:** :doc:`mol format ` | :doc:`xyz format ` | :doc:`ecp input ` | :doc:`Troubleshooting ` * **Basis sets:** :doc:`General information ` | :doc:`Howto uncontract basis sets ` * **Troubleshooting:** :doc:`Known problems ` | :doc:`Memory problems ` Reference manual ================ .. toctree:: :maxdepth: 1 manual/index.rst Tutorials and walkthrus ======================= * **Basis sets:** :doc:`Basis sets for relativistic calculations ` | :doc:`Augmenting basis sets ` * **SCF start guess :** :doc:`Atomic start ` | :doc:`Extended Hückel start ` | * **Restarting and multi-step jobs:** :doc:`SCF ` | :doc:`X2C ` | :doc:`Coupled cluster ` | :doc:`DFCOEF and DFPCMO ` | :doc:`Troubleshooting ` * **2-component Hamiltonians:** :doc:`X2C and local X2C ` | :doc:`Molecular mean-field X2C ` | :doc:`Selecting a 2-component Hamiltonian other than X2C ` | :doc:`Case study ` * **Relativistic effective core potentials:** :doc:`Getting started ` * **Nonrelativistic limit:** :doc:`Reproducing nonrelativistic results ` * **DFT:** :doc:`TDDFT ` | :doc:`BSSE ` | :doc:`CAM functional ` | :doc:`Troubleshooting ` * **Long-range WFT/short-range DFT:** :doc:`General ` * **Property calculations:** :doc:`Calculation of NMR shieldings using simple magnetic balance ` | :doc:`An introduction to complex reponse ` | :doc:`Magnetizabilities with London Atomic Orbitals ` * **Analysis:** :doc:`Projection analysis ` * **Visualization:** :doc:`General overview ` | :doc:`Orbital densities ` | :doc:`Magnetizability density ` | :doc:`Molecular electrostatic potential ` * **Open-shell SCF:** :doc:`Basics ` | :doc:`Nb atom ` | :doc:`Np atom ` * **High-spin open-shell Coupled-Cluster:** :doc:`The oxygen molecule ` * **Case studies:** :doc:`W atom ` | :doc:`Ir(16+) cation ` | :doc:`MnO6 system ` | :doc:`UF6(-) anion ` | :doc:`UO6(-6) anion ` | :doc:`LuF3 system ` * **ADC:** :doc:`Triatomic molecule ` | :doc:`Atom ` * **ECP:** :doc:`First calculation ` | :doc:`Correlation calculations ` * **Polarizable continuum model:** :doc:`Basics ` | :doc:`Hartree-Fock and DFT calculations in solution with the polarizable continuum model ` | :doc:`Calculation of polarizabilities in solution: response theory approach ` * **Davidson corrections for relCI (LUCITA and KRCI):** :doc:`+Q corrections ` * **Utility programs:** :doc:`TWOFIT ` | :doc:`VIBCAL ` | :doc:`CFREAD ` | :doc:`LABREAD ` * **Outdated tutorials (need update):** :doc:`DIRRCI ` | :doc:`GOSCIP ` | :doc:`LUCITA ` | :doc:`MOLTRA ` | :doc:`MP2 ` | :doc:`Open shells ` Exercises ========= .. toctree:: :maxdepth: 1 exercises/index.rst Developers ========== * **Releasing:** :doc:`Release preparation ` | :doc:`Beta testing ` | :doc:`Where to commit after the release is out ` * **Programming:** :doc:`Rules ` | :doc:`How to add new tests ` | :doc:`How to add/move/remove sources ` | `runtest_dirac.py `_ | :doc:`The pamadm script ` | :doc:`Input parsing ` | :doc:`Git submodules ` | :doc:`Nightly tests ` | :doc:`Dirac on Windows ` | :doc:`Profiling ` | :doc:`Debugging ` | :doc:`History ` | :doc:`Further development ` | :doc:`Good Fortran 90 practices ` | :doc:`FAQ ` * **Moving code between machines:** :doc:`Transfering uncommitted code ` * **Notes:** :doc:`DFCOEF ` | :doc:`Screening ` | :doc:`64bit integers ` | :doc:`Numerical constants ` | :doc:`XML ` | :doc:`Static linking ` | :doc:`Problems with lapack's DSYEVR ` | :doc:`How this documentation works ` Bibliography ============ * :doc:`References `