libresponse_psi4

A Psi4 plugin that interfaces to libresponse, a generalized molecular property solver.

Build

• Get a working Psi4 install. The easiest way is through Anaconda:

conda create -n p4env python=3.7 psi4 psi4-dev -c psi4 -c psi4/label/dev
conda activate p4env

• Install additional libresponse dependencies. Currently, this is only Armadillo. There is no hard restriction on the version, as long as everything compiles later on:

conda install -c conda-forge armadillo

• Get a copy of this plugin and libresponse, always using the latest version of both (from their master branches):

git clone https://github.com/berquist/libresponse_psi4.git
cd libresponse_psi4
git clone https://github.com/lambrechtlab/libresponse.git

• Prepare the plugin for compilation, then compile.

eval $(psi4 --plugin-compile)
make

• Run the example input:

cd examples
psi4 many_operators.in