Interface to LIBINT by E. Valeev¶
Code author: Edward F. Valeev and Justin T. Fermann
Section author: Lori A. Burns
PSI4, particularly libmints utterly relies upon the LIBINT library developed by E. Valeev from early roots by J. Fermann. Libint requires no additional licence, downloads, or configuration. Conversely, PSI4 cannot build without libint.
libint is available as a conda package for Linux and macOS.
If using the PSI4 binary, libint has already been installed alongside.
If using PSI4 built from source, and anaconda or miniconda has already been installed (instructions at Quick Installation), libint can be obtained through
conda install libint. Then, hint its location with CMAKE_PREFIX_PATH, and rebuild PSI4 to detect libint and activate dependent code.
To remove a conda installation,
conda remove libint.
How to configure libint for building Psi4¶
Role and Dependencies
- Role — In PSI4, libint is a library that provides essential two-body molecular integrals over Gaussian functions.
- Downstream Dependencies — PSI4 \(\Leftarrow\) libint
- Upstream Dependencies — libint \(\Leftarrow\) None
- CMAKE_PREFIX_PATH — CMake list variable to specify where pre-built dependencies can be found. For libint, set to an installation directory containing
- libint_DIR — CMake variable to specify where pre-built libint can be found. Set to installation directory containing
- CMAKE_DISABLE_FIND_PACKAGE_libint — CMake variable to force internal build of libint instead of detecting pre-built
- Build bundled
- Link against pre-built
>>> cmake -DCMAKE_PREFIX_PATH=/path/to/libint/root>>> cmake -Dlibint_DIR=/path/to/libint/configdir
- Build bundled despite pre-built being detectable
>>> cmake -DCMAKE_PREFIX_PATH=/path/to/unwanted/libint/root/and/wanted/other/dependencies/root -DCMAKE_DISABLE_FIND_PACKAGE_libint=ON