.. raw:: html Project website: http://diracprogram.org Setting up DIRAC ================ * **Installation:** :doc:`Requirements ` | :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:`64-bit OpenMPI ` | :doc:`Troubleshooting ` * **Testing:** :doc:`Running the test set ` * **Example installations and run scripts:** :doc:`HPC cluster (Strasbourg) ` * **pam script:** :doc:`Setting the scratch directory ` | :doc:`Alternative MPI launcher and passing arguments for it ` | :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 ` * **Data storage:** :doc:`Extracting data from the checkpoint file ` * **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 restart ` | :doc:`DFCOEF and DFPCMO ` | :doc:`Troubleshooting ` * **2-component Hamiltonians:** :doc:`xamfX2C: 2e picture change corrections for the X2C Hamiltonian ` | :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 ` * **Frozen orbitals:** :doc:`Frozen orbitals ` * **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 ` | :doc:`Dipole moment and polarizability of open-shell molecule ` | :doc:`Calculation of nuclear spin-rotation constants ` | :doc:`Calculation of molecular rotational g-tensors ` | :doc:`Calculation of parity-violation contribution to nuclear spin-rotation constants ` * **X-ray spectroscopy:** :doc:`Core ionization in the CO and N2 molecules ` | :doc:`Core electron excitations and ionization in water at the HF and DFT levels ` | :doc:`X-ray absorption spectroscopy beyond the electric-dipole approximation ` * **Spectroscopy:** :doc:`Excitation energies at the SCF-level ` | :doc:`Electronic excitations using the POLPRP module ` | :doc:`Full scope application: Excitation spectrum of an osmium complex ` * **Analysis:** :doc:`Projection analysis ` * **Visualization:** :doc:`General overview ` | :doc:`Orbital densities ` | :doc:`Magnetizability density ` | :doc:`Molecular electrostatic potential ` | :doc:`Radial distributions ` * **Open-shell SCF:** :doc:`Basics ` | :doc:`Converging atoms ` * **Coupled-Cluster:** :doc:`The high spin oxygen molecule ` | :doc:`Coupled Cluster memory count ` | :doc:`Hybrid-parallel run ` * **Case studies:** :doc:`Ir(16+) cation ` | :doc:`CmF molecule ` | :doc:`MnO6 system ` | :doc:`UF6 molecule ` | :doc:`UF6(-) anion ` | :doc:`UO6(-6) anion ` | :doc:`LuF3 molecule ` * **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 ` * **Polarizable embedding (PE) model:** :doc:`PE-HF calculations on micro-solvated H2O ` | :doc:`PE-TDDFT calculations on micro-solvated H2O ` * **Frozen density embedding (FDE):** :doc:`NMR shieldings in Frozen Density Embedding (FDE) scheme with London atomic orbitals (LAOs) ` * **Davidson corrections for relCI (LUCITA and KRCI):** :doc:`+Q corrections ` * **Utility programs:** :doc:`TWOFIT ` | :doc:`VIBCAL ` | :doc:`CFREAD ` | :doc:`LABREAD ` * **Python interface with OpenFermion:** :doc:`Openfermion-Dirac ` * **Outdated tutorials (need update):** :doc:`DIRRCI ` | :doc:`GOSCIP ` | :doc:`LUCITA ` | :doc:`MOLTRA ` | :doc:`MP2 ` | :doc:`Open shells ` Exercises ========= .. toctree:: :maxdepth: 1 exercises/Corrientes2012/index.rst exercises/TCCM2021/index.rst Development =========== * **Public and private repositories:** :doc:`Working with multiple remotes ` | :doc:`Contributing changes ` * **Code review:** :doc:`Code review workflow ` * **Releasing:** :doc:`Release preparation ` | :doc:`Patch 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:`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 ` * **Data schema and the CHECKPOINT file:** :doc:`How data is organized on the checkpoint file ` * **Basis sets:** :doc:`Testing basis sets in DIRAC ` * **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 `