dispersion

This C++ library uses pybind11 to create functions accessible via python3 for computing dispersion energies.

Objectives

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 with another damping functions

Name		Name	Last commit message	Last commit date
Latest commit History 55 Commits
.github		.github
conda.recipe		conda.recipe
docs		docs
pybind11 @ 914c06f		pybind11 @ 914c06f
src		src
tests		tests
.appveyor.yml		.appveyor.yml
.gitignore		.gitignore
.gitmodules		.gitmodules
.pre-commit-config.yaml		.pre-commit-config.yaml
CMakeLists.txt		CMakeLists.txt
LICENSE		LICENSE
MANIFEST.in		MANIFEST.in
README.md		README.md
bckup.out		bckup.out
bckup.out2		bckup.out2
build.sh		build.sh
notes.md		notes.md
pyproject.toml		pyproject.toml
setup.py		setup.py