Dispersion

This C++ library uses pybind11 to create functions accessible via python3 for computing dispersion energies. OpenMP threading is used for parallelization, so set the OMP_NUM_THREADS environment variable to the number of threads you want to use.

Installation

To install this library, clone the repository and run the following commands:

git submodule init # Initialize submodules for dftd4 and pybind11
git submodule update # acquires submodules
mkdir -p build
cd build
cmake -DCMAKE_BUILD_TYPE=Debug ..
make
cd ..
pip install .

Test

After installation, you can run the tests to ensure everything is working correctly:

cd tests/
python3 ./test_basic.py
cd ..

Objectives

• Compute nambe ATM from qcelemental molecule (for usage, see ./tests/test_basic.py:test_disp_ATM_CHG_trimer_nambe())
• Compute -D4 2-body dispersion energies given dimer coordinates, C6s, and parameters
• Compute -D4 2-body and ATM dispersion energies
  • Compute ATM (CHG) dispersion energy
  • Compute ATM (TT) dispersion energy