v1.8.0

• New Features
  • geometry optimization for PM6.
  • spin_square methods for the RHF and GHF classes
  • X2C1e support and density fitting for GHF/GKS
  • Spin-free X2C1e for PBC calculations
  • Second-order SCF for PBC DFT
  • Time-reversal symmetry support for k-point sampling calculations
  • Stress tensor using the multigrid integrator
• Improvements
  • Refactor the VV10 Hessian implementation to improve performance.
  • Eigenvalue decomposition is now used by default to handle the auxiliary basis linear dependency in PBC GDF.
  • Refactor the molecular J/K matrix construction, improving K-matrix performance for range-separated hybrid functionals.
  • Optimize int3c2e and auxvec contraction using the MD J-engine algorithm.
  • Optimize multigrid density kernel (evaluate_density_kernel).
  • Improve the stability of Hessian calculations for very large systems. (#783)
  • Improve the stability of gradient calculations: changing DF gradient routine full-/short-range j2c inversion algorithm to CD. (#803)
  • Refactor the density fitting generation code to reduce memory usage, improve density fitting initialization time.
  • Optimize density fitting integral evaluation for generally contracted basis sets.
  • Improve the memory efficiency of loading and decompressing the cderi tensor.
  • Refactor the density fitting Hessian implementation to reduce memory usage, support larger systems, and enable multi-GPU execution.
  • Optimize density-fitting Coulomb matrix computation (the get_j function)
  • Optimize one-electron integral derivatives for Gradients and Hessians
  • Enhance scf_summary to include the energy gap, Ecoul, and Exc.
  • Reduce memory usage and Optimize memory allocation efficiency in numint.eval_xc_eff (#787)
  • Reduce memory footprint and increase the speed for C-PCM on large molecule (#809)
• Fixes
  • Host memory limit checks and early termination when allocating large mapped memory. (#781)
  • OOM error in get_j computation for all-electron KHF (#782)
  • Incorrect gout_pattern in molecular JK build kernel (#791)
  • pseudopotential gradient when nexp parameter is zero (#795)
  • Avoid int32 overflow in multigrid v2 kernel
  • OOM issue caused by low ke_cutoff. (#804)
  • Setting per-device shared memory attributes on each GPU, fixing shared memory configuration for kernels running on multiple GPUs.
  • Fix a bug when ghost atom has no grid with significant density, vv10 grid response gradient/hessian fails
• API Updates
  • Function numint.eval_xc_eff now returns exc as a vector with shape (N,) instead of an array with shape (N, 1).