Forte is an open-source plugin to Psi4 (https://github.com/psi4/psi4) that implements a variety of quantum chemistry methods for strongly correlated electrons.
Installation directions for Forte:
Prior to the compilation of Forte you must first check to make sure you have the following:
-
CMake version 3.0 or higher
-
The tensor library Ambit (obtain it from https://github.com/jturney/ambit)
-
An updated version of Psi4 (obtain it from https://github.com/psi4/psi4public)
Once you have the current versions of Psi4, CMake, and Ambit, follow the following instructions to install Forte:
- Run the setup script found in the Forte folder:
python cmake_setup --psi4=<psi4 executable> --ambit-bindir=<Ambit binary installation dir>
optional arguments:
-h, --help show this help message and exit
PSI4 and CheMPS2 options:
--psi4 PATH The PSI4 executable. If this is left blank this script
will attempt to find PSI4 on your system. Failing that
it will not be able to compile FORTE. (default: None)
--ambit-bindir PATH The ambit binary installation directory. (default:
None)
--chemps2-bindir PATH
The chemps2 binary installation directory. (default:
None)
--mpi Whether to build the MPI part of code (default: False)
--ga-bindir PATH The GA install directory. (default: None)
- Follow the instructions provided in the output of the
cmake_setupscript to compile Forte:
configure step is done
now you need to compile the sources:
>>> cmake .
>>> make
Forte may also be compiled by directly invoking CMake by following these instructions:
- Run psi4 in the Forte folder
psi4 --plugin-compile
Psi4 will generate a CMake command for building Forte that looks like:
cmake -C /usr/local/psi4/stage/usr/local/psi4/share/cmake/psi4/psi4PluginCache.cmake
-DCMAKE_PREFIX_PATH=/usr/local/psi4/stage/usr/local/psi4 .
- Run the cmake command generated in 1. appending the location of Ambit's cmake files (via the
-Dambit_DIR option):
cmake -C /usr/local/psi4/stage/usr/local/psi4/share/cmake/psi4/psi4PluginCache.cmake
-DCMAKE_PREFIX_PATH=/usr/local/psi4/stage/usr/local/psi4 .
-Dambit_DIR=<ambit-bin-dir>/share/cmake/ambit
- Run make
make