Wave-function analysis tool library for quantum chemical applications
Code and ideas by F. Plasser, M. Wormit, S. A. Bäppler, B. Thomitzni, and A. Dreuw
Further contributions by F. Chen, P. Pokhilko, and A. I. Krylov
Please contact one of the authors if you are interested in interfacing libwfa to your quantum chemistry code. See LICENSE for licensing information.
To compile the standalone version, type:
./configure
cd build
make
Testing of the standalone library is only possible via the libtest library, which is part of Q-Chem. Compile libtest, then type:
cd libwfa/tests
../build/tests/libwfa_tests
If you are using libwfa as part of OpenMolcas, you can use
pymolcas verify 835
for verification of the OpenMolcas/WFA interface.
See libwfa.github.io/libwfa for a documentation of the code.