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CUDA code generator for molecular integrals found in ab initio and density functional theory calculations.

Features

  • Generates device kernels for Coulomb attraction integrals, supports up to f basis functions.
  • Integral formalism using Obara-Saika and Head-Gordon, Pople algorithms.

Limitations

  • Only supports Cartesian basis functions at the moment.

Requirements

  • Python 3.9

Usage

Before starting, make sure to go through Obara-Saika paper, which can be found here. To generate integral code, simply run GetInt.py with the python interpreter. This will generate 4 cuda header files in QUICK-GenInt/output folder. The first file (*_classes.h) contains a set of integral class definitions. The second (*_definitions.h), contains the constructor definitions of integral classes. The third and fourth (*_assembler.h, *_grad_assembler.h) are drivers for assembling true Coulomb integrals and their gradients using auxilary integral classes. Autogenerated code samples can be found in QUICK-GenInt/samples folder.

License

QUICK-GenInt is licensed under Mozilla Public License 2.0. More information can be found here.