Skip to content

Speed up using libint2

Pre-release
Pre-release
Compare
Choose a tag to compare
@felipeZ felipeZ released this 04 Mar 09:05
· 902 commits to master since this release
v0.6.0
4da3181
This commit was created on GitHub.com and signed with GitHub’s verified signature. The key has expired.
GPG key ID: 4AEE18F83AFDEB23
Expired
Learn about vigilant mode.

0.6.0

New

  • Compute the overlap integrals to calculate the derivative coupling and the multipole integrals using libint2
  • Used openmp to compute the integrals in all the available cores
  • New dependencies: eigen, highfive, libint2 and pybind11

Deleted

  • Python/Cython implementation of the overlap integrals
  • Unused functionality replaced by libint2
Assets 2
Loading