HUCKSTER

is an extended Huckel theory calculator.

HOWTO

Building the program

To download the entire program, including libcint, run

git clone --recurse-submodules https://github.com/clavigne/huckster

A conda environment is the best way to compile the program. The necessary yaml file is provided build-env.yml. Install it using,

conda env create --file build-env.yml

The code requires parameters generated by the python script in scripts/make-data.py. Running

conda activate huckster-build
cd scripts
python make-data.py

will generate the atomic orbitals used by the program. These can be adjusted by modifying the make-data.py script. Once done, the orbital data will be directly compiled in the final program. A data.h file is already included, with STO-3G as the primitive basis set for elements up to and including iodine.

To compile the program, use the standard CMake build process.

conda activate huckster-build
mkdir build
cd build
cmake ..
make

This will create an executable huckster that can be relocated. These build instructions are probably only compatible with linux.

Running the program

If you don’t need to build the program, you can use a pre-compiled binary with an appropriate conda environment. A runtime environment is provided in the environment.yml file. Install and activate using,

git clone https://github.com/clavigne/huckster
conda env create --file environment.yml
conda env activate huckster

# download program
wget https://github.com/clavigne/huckster/releases/download/v0.2/huckster

# install in conda
cp huckster $CONDA_PREFIX/bin

From there, you should be able to run the program directly using huckster.

Usage

Currently the huckster program is very simple: it is called using

huckster [options] -- geometry.xyz

where options are command line options and geometry.xyz is a molecular geometry in the standard XMOL format. A list of command line option can be obtained using the huckster -h.

The program will perform an extended Huckel theory calculation on the starting geometry, and save the results in a AIM-formatted file with extension .wfn. This file can be analyzed in any AIM programs, such as AIM-UC. By default, this file will have the same name as the geometry input: running huckster -- benzene.xyz will generate a wavefunction file with name benzene.wfn.

With the -a option, the geometry will be searched for critical points using the algorithm of Rodriguez (Journal of Computational Chemistry 34, 681686, 2013). The critical points are saved in a csv file with the same name (but different extension) has the .wfn output. This is easily read using, for example, pandas.

import pandas
cps = pandas.read_csv('benzene.csv')