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.
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_PREFIX_PATH — CMake list variable to specify where pre-built dependencies can be found. For gau2grid, set to an installation directory containing
gau2grid_DIR — CMake variable to specify where pre-built gau2grid can be found. Set to installation directory containing
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
Link against pre-built
>>> cmake -DCMAKE_PREFIX_PATH=/path/to/gau2grid/root>>> cmake -Dgau2grid_DIR=/path/to/gau2grid/configdir
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