Interface to LibECPInt by R. Shaw¶
Code author: Andrew C. Simmonett
Section author: Lori A. Burns
LibECPInt is available as a conda package for Linux and macOS.
If using the PSI4 binary, LibECPInt has already been installed alongside.
If using PSI4 built from source, and anaconda or miniconda has already been installed (instructions at Quick Installation), LibECPInt can be obtained through
conda install libecpint. Then enable it as a feature with ENABLE_ecpint, hint its location with CMAKE_PREFIX_PATH, and rebuild PSI4 to detect LibECPInt and activate dependent code.
To remove a conda installation,
conda remove libecpint.
How to configure LibECPInt for building Psi4¶
Role and Dependencies
Role — In PSI4, LibECPInt is a library that provides additional quantum chemical capabilities (ECP integrals).
Downstream Dependencies — PSI4 (\(\Leftarrow\) optional) LibECPInt
Upstream Dependencies — LibECPInt \(\Leftarrow\) None
ENABLE_ecpint — CMake variable toggling whether Psi4 builds with LibECPInt
CMAKE_PREFIX_PATH — CMake list variable to specify where pre-built dependencies can be found. For LibECPInt, set to an installation directory containing
ecpint_DIR — CMake variable to specify where pre-built LibECPInt can be found. Set to installation directory containing
CMAKE_DISABLE_FIND_PACKAGE_ecpint — CMake variable to force internal build of ecpint instead of detecting pre-built
CMAKE_INSIST_FIND_PACKAGE_ecpint — CMake variable to force detecting pre-built LibECPInt and not falling back on internal build
>>> cmake -DENABLE_ecpint=ON
Build without LibECPInt
Link against pre-built
>>> cmake -DENABLE_ecpint=ON -DCMAKE_PREFIX_PATH=/path/to/ecpint/root>>> cmake -DENABLE_ecpint=ON -Decpint_DIR=/path/to/ecpint/configdir
Build bundled despite pre-built being detectable
>>> cmake -DENABLE_ecpint=ON -DCMAKE_PREFIX_PATH=/path/to/unwanted/ecpint/root/and/wanted/other/dependencies/root -DCMAKE_DISABLE_FIND_PACKAGE_ecpint=ON