Interface to gau2grid by D. G. A. Smith

Code author: D. G. A. Smith

Section author: Lori A. Burns

PSI4, relies upon the gau2grid library for Gaussian collocations for DFT. gau2grid requires no additional licence, downloads, or configuration. Conversely, PSI4 cannot build without gau2grid.



  • gau2grid is available as a conda package for Linux and macOS (and Windows, through the Ubuntu shell).

  • If using the PSI4 binary, gau2grid has already been installed alongside.

  • If using PSI4 built from source, and anaconda or miniconda has already been installed (instructions at Quick Installation), gau2grid can be obtained through conda install gau2grid -c psi4. Then, hint its location with CMAKE_PREFIX_PATH, and rebuild PSI4 to detect gau2grid and activate dependent code.

  • To remove a conda installation, conda remove gau2grid.


  • If using PSI4 built from source and you want gau2grid built from from source also, let the build system fetch and build it and activate dependent code.

How to configure gau2gridfor building Psi4

Role and Dependencies

  • Role — In PSI4, gau2grid is a library that provides essential grid operations for DFT.

  • Downstream Dependencies — PSI4 \(\Leftarrow\) gau2grid

  • Upstream Dependencies — gau2grid \(\Leftarrow\) None

CMake Variables

  • CMAKE_PREFIX_PATH — CMake list variable to specify where pre-built dependencies can be found. For gau2grid, set to an installation directory containing include/gau2grid/gau2grid.h

  • gau2grid_DIR — CMake variable to specify where pre-built gau2grid can be found. Set to installation directory containing share/cmake/gau2grid/gau2gridConfig.cmake

  • CMAKE_DISABLE_FIND_PACKAGE_gau2grid — CMake variable to force internal build of gau2grid instead of detecting pre-built

  • CMAKE_INSIST_FIND_PACKAGE_gau2grid — CMake variable to force detecting pre-built gau2grid and not falling back on internal build


  1. Build bundled

>>> cmake
  1. Link against pre-built

>>> cmake -DCMAKE_PREFIX_PATH=/path/to/gau2grid/root
>>> cmake -Dgau2grid_DIR=/path/to/gau2grid/configdir
  1. Build bundled despite pre-built being detectable

>>> cmake -DCMAKE_PREFIX_PATH=/path/to/unwanted/gau2grid/root/and/wanted/other/dependencies/root -DCMAKE_DISABLE_FIND_PACKAGE_gau2grid=ON