hilbert

Installation

1. install psi4. i like to install the "nightly build" from source using an appropriate conda environment (see https://psicode.netlify.app/installs/v191/ for version 1.9.1). Note that the configure line generated by psi4-path-advisor in these instructions does not include an install directory (-DCMAKE_INSTALL_PREFIX=...), and the instructions also lack the "make install" step.

2. download hilbert:

    git clone git@github.com:edeprince3/hilbert.git
   

3. configure and compile. first, use psi4 to generate an appropriate cmake configure line:

    psi4 --plugin-compile 
   

   add any additional cmake flags to the psi4-generated cmake line that you'd like. the orbital optimizer generates quite a few temporary files, so consider compiling in a separate directory. in that case, you should also set the install directory, i.e.,

    conda activate your-conda-environment
    cmake {...psi4-generated stuff...} -Bobjdir -DCMAKE_INSTALL_PREFIX=path_to_hilbert_top_dir
    cd objdir    
    make -j N   
    make install
    cd ..
   

4. test:

    cd tests
    make
   

Use

Your best bet in getting started is to simply follow the tests provided in edeprince3/hilbert/tests. Note that most methods are accessible through both standard psi4 input files and also the psi4 python API (see edeprince3/hilbert/tests/test_psiapi.py). We haven't yet built documentation for options, so, for now, you can find the list of valid options in edeprince3/hilbert/src/plugin.cc.