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User guide

  • Installation
  • Using the Skala functional in PySCF
  • Configuring SCF parameters
  • Using Skala with the Atomic Simulation Environment (ASE)
  • Using Skala in Fortran with FTorch
  • Using Skala on Azure AI Foundry
  • Integrating Skala in Electronic Structure Packages via GauXC
    • Installing GauXC
    • GauXC standalone usage
    • GauXC in C++
    • GauXC in C
    • GauXC in Fortran
    • Reference for GauXC API
      • GauXC Molecule API
      • GauXC Basis Set API
      • Molecular grid settings
      • Runtime environment
      • Load balancer API
      • Molecular grid weights API
      • Exchange-correlation integrator
      • Macro definitions
      • Error handling in GauXC
      • CMake Configuration Options

References

  • Skala preprint
  • Breaking bonds, breaking ground
  • .rst

Reference for GauXC API

Reference for GauXC API#

This section provides a comprehensive reference for the GauXC API which is used to integrate Skala into electronic structure packages. The API includes C++ class definitions, C bindings, and Fortran bindings for various components of GauXC, and CMake configuration options.

  • GauXC Molecule API
    • C++ defintions
    • C bindings
    • Fortran bindings
    • Serialization to HDF5
  • GauXC Basis Set API
    • C++ definitions
    • C bindings
    • Fortran bindings
    • Serialization to HDF5
    • Orbital Ordering Convention
  • Molecular grid settings
    • C++ definitions
    • C bindings
    • Fortran bindings
    • References
  • Runtime environment
    • C++ definitions
    • C bindings
    • Fortran bindings
  • Load balancer API
    • C++ definitions
    • C bindings
    • Fortran bindings
  • Molecular grid weights API
    • C++ definitions
    • C bindings
    • Fortran bindings
  • Exchange-correlation integrator
    • C++ definitions
    • C bindings
    • Fortran bindings
  • Macro definitions
    • GAUXC_HAS_ONEDFT
    • GAUXC_HAS_C
    • GAUXC_HAS_FORTRAN
    • GAUXC_HAS_HOST
    • GAUXC_HAS_DEVICE
    • GAUXC_HAS_CUDA
    • GAUXC_HAS_HIP
    • GAUXC_HAS_MPI
    • GAUXC_HAS_MAGMA
    • GAUXC_HAS_NCCL
    • GAUXC_HAS_CUTLASS
    • GAUXC_HAS_GAU2GRID
    • GAUXC_HAS_HDF5
    • GAUXC_CPU_XC_MAX_AM
    • GAUXC_CPU_SNLINK_MAX_AM
    • GAUXC_GPU_XC_MAX_AM
    • GAUXC_GPU_SNLINK_MAX_AM
  • Error handling in GauXC
    • C++ exceptions
    • C status handle
    • Fortran status handle
  • CMake Configuration Options
    • GauXC dependencies
    • Available configurations for CMake build
    • Integrating GauXC into your build system

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GauXC in Fortran

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GauXC Molecule API

By Microsoft Research, AI for Science