Skip to content

v1.2.0
Compare
Choose a tag to compare
@sunqm sunqm released this 09 Dec 19:08
· 34 commits to master since this release
v1.2.0
5811bb4
This commit was created on GitHub.com and signed with GitHub’s verified signature.
GPG key ID: B5690EEEBB952194
Verified
Learn about vigilant mode.

New Features

  • Spin-conserved TDA and TDDFT methods
  • Spin-flip TDA method.
  • J-engine using McMuchie Davidson integral algorithm
  • Support Multi-GPU density fitting energy, gradients and Hessian computation.
  • Second order SCF solver

Improvements

  • Support non-hermitian density matrix in J/K builder
  • Secondary grids for CPHF solver
  • 3-center integral computation efficiency for gradients and hessian
  • One-electron Coulomb integrals against point charges and Gaussian charge distributions on grids.
  • Automatically apply SCF initial guess from existing wavefunction
Assets 2
Loading