v1.4.0

• New Features
  • RKS and UKS TDDFT Gradients for density fitting and direct-SCF methods.
  • ECP integrals and its first and second derivatives accelerated on GPU.
  • Multigrid algorithm for Coulomb matrix and LDA, GGA, MGGA functionals computation.
  • PBC Gaussian density fitting integrals.
  • ASE interface for molecular systems.
• Improvements
  • Reduce memory footprint in SCF driver.
  • Reduce memory requirements for PCM energy and gradients.
  • Reduce memory requirements for DFT gradients.
  • Utilize the sparsity in cart2sph coefficients in the cart2sph transformation in scf.jk kernel
  • Molecular 3c2e integrals generated using the block-divergent alogrithm.
  • Support I orbitals in DFT.
• Fixes
  • LRU cached cart2sph under the multiple GPU environment.
  • A maxDynamicSharedMemorySize setting bug in gradient and hessian calculation under the multiple GPU environment.
  • Remove the limits of 6000 GTO shells in DFT numerical integration module.