v1.5.0

• New Features (PBC systems)
  • PBC GDF extended to k-mesh computations; k-point GDF integrals stored in host memory with compression.
  • Multigrid algorithm supports PBC k-point SCF and band structure calculations.
  • Add the .analyze() method for PBC gamma-point and k-mesh DFT to summarize results and charge populations.
  • Fermi and Gaussian smearing for PBC and molecular DFT.
  • PBC RSJK algorithm for J/K matrix evaluation (J via MD J-engine; K via Rys quadrature).
  • Analytical nuclear gradients using RSJK and AFTDF for PBC gamma-point HF, k-mesh HF, and hybrid DFT.
  • Stress tensor evaluation using RSJK and AFTDF for PBC gamma-point HF, k-mesh HF, and hybrid DFT.
  • Geometry optimizer for PBC DFT.
• New Features (molecular systems)
  • Support for QMMM point charges and external electric fields.
  • 3c2e integrals contracted with density matrices and auxiliary vectors for memory-efficient DF Coulomb matrix evaluation.
  • DFT Hessian second-derivative grid response.
  • Minimum energy crossing point (MECP) search functionality.
  • PCM support for TDDFT derivative coupling calculations.
  • Basic GKS and two-component numerical integration, including GPU-accelerated multi-collinear functionals.
  • Multi-collinear spin-flip TDA/TDDFT excitation energies and analytical gradients.
• Improvements (PBC systems)
  • Linear-dependency handling for basis functions in molecular and PBC DFT calculations.
  • Refactored PBC nuclear gradients for more efficient GTH pseudopotential evaluation.
  • Faster GTH pseudopotential evaluation using the multigrid algorithm on large systems.
• Improvements (molecular systems)
  • Optimized DFT numerical integration memory usage, achieving ~20% performance gains.
  • Refactored and optimized molecular four-center-integral J/K builder, achieving 50-100% speed-up.
  • Improved phase determination method for NACV.
  • More numerically stable Hessian integrals for large-exponent GTOs.
  • MD J-engine optimized with reduced CUDA register pressure.
  • Third-order XC derivatives can be evaluated on GPU (requires gpu4pyscf-libxc 0.7).
  • Default auxbasis_response level increased to 2 for Hessian calculations with DF integrals.
  • Dimension checks for eigh, enabling scipy fallback for large arrays (size > 21350).
• Fixes
  • Handle eps=inf in solvent models.
  • Fixed an edge case in EDA electrostatics when cross-fragment nocc is 1.
  • Fixed EDA crash caused by fragments accessing JK matrices after DF 3-index tensors were freed.
  • Workaround for CUDA 13 compiler bugs affecting ECP kernels (disabling compilier optimizations)
  • Molecular and PBC 3c2e integral dimension issues for generally contracted basis sets.
  • Removed pre-allocated streams that caused inconsistent synchronization.
  • SMD Hessian.
  • UHF crash when level_shift is enabled.
• API updates
  • Fix to_gpu/to_cpu interface in SMD, TDDFT, and PCM-TDDFT
  • Added from_cpu hook on the GPU side, allowing pyscf to invoke this hook in its to_gpu method.

v1.4.3

• New Features
  • Geometry optimization for excited states using TDDFT-ris methods.
  • Non-adiabatic coupling vectors for TDDFT-ris methods.
  • Analytical gradients for DFT+U with k-point sampling.
  • Stress tensor calculations for semi-local DFT with k-point sampling and at the gamma-point.
  • ASE interface to support crystal lattice optimization.
  • Multigrid v2 algorithm for meta-GGA functionals.
• Improvements
  • GPU kernels for PBC overlap and kinetic integrals.
  • Reduced GPU memory usage for TDDFT-ris by storing tensors in host memory.
  • In PBC methods, scaled k-points (fractional coordinates) are stored to
    simplify lattice optimization calculations.
  • A preconditioned Krylov solver to accelerate convergence in TDDFT and
    dynamic polarizability calculations.
• Fixes
  • Basis decontraction issue for d and f orbitals.
  • A bug in Multigrid v2 algorithm related to non-orthogonal lattices.
  • Incorrect virtual orbital energies when level_shift was enabled.

v1.4.2

• New Features
  • Raman spectrum calculations.
  • Non-adiabatic coupling vector for time-dependent RKS, including the coupling.
    between ground state and excited states as well as among excited states.
  • DFT+U for molecule and PBC systems.
  • ALMO EDA 2 method.
  • Analytical gradients for TDDFT-ris method.
  • Analytical gradients for PBC k-point DFT.
  • Efficient analytical gradients for PBC Gamma-point DFT using the multigrid algorithm.
  • A custom CuPy memory pool to reduce GPU memory usage.
• Improvements
  • Improved PBC GDF integral computation at the Gamma point, including reduced.
    GPU memory usage and enhanced computational efficiency.
  • Set the J engine as the defult Coulomb matrix algorithm in the direct SCF driver.
  • Efficient Multigrid integral algorithm for various functions in PBC DFT.
    Gamma point computation such as get_nuc, get_pp, and GGA functionals.
  • Supporting xc='HF' setting in DFT.
• Fixes
  • Ensured compatibility with CUDA 12.3.
  • Issues related to the combination of density fitting, PCM solvent, and TDDFT.

v1.4.1

• New Features
  • Analytical hessian for VV10 functionals
  • DFT polarizability with VV10 functionals
  • TDDFT for VV10 functionals
  • Non-adiabatic coupling constants for TDDFT states
  • TDDFT gradients and geometry optimization solver for excited states
  • LR-PCM for TDDFT and TDDFT gradients
  • TDDFT-ris method
• Improvements
  • Optimization CUDA kernel and integral screening for MD J-engine. The MD
    J-engine is utilized by default for large system HF and DFT computation.
  • Optimization for PBC gaussian density fitting at gamma point.
  • ECP gradients CUDA kernel
  • Reduced atomicAdd overhead in Rys JK kernel
• Fixes
  • MINAO initial guess for ghost atoms

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.

v1.3.2

• Improvements
  • Dump xc info and grids into to log file
  • Optimize 4-center integral evalulation CUDA kernels using warp divergent algorithm
  • Support up to I orbitals in DFT
  • Fix out-of-bound issue in DFT hessian for heavy atoms (>=19)
• Deprecation
  • SM60 is not supported in PyPi package

v1.3.1

• New Features
  • Analytical Hessian for PCM solvent model
  • Driver for 3c methods (wB97x-3c, R2Scan-3c, B97-3c, etc.)
• Improvements
  • Preconditioner and computation efficiency of Davidson iterations for TDDFT

v1.3.0

• New Features
  • PBC analytical Fourier transform on GPU
• Improvements
  • Optimized computation efficiency and memory footprint for density fitting Hessian
  • Support pickle serialization for most classes (SCF, DF, PCM, etc.)
  • Efficiency of moving CuPy arrays between GPU cards

v1.2.1

What's Changed

• Change the license from GPL v3.0 to Apache 2.0
• Support direct SCF algorithms with multi-GPU
• Change the default conv_tol_cpscf = 1e-3 / batch of atoms to conv_tol_cpscf = 1e-6 / atom
• Add PBC HF and DFT with k-points, UHF/UKS, and density fitting

Improvements

• Fix numerical instability in complex-valued TDHF diagonalization
• Improve PCM and QMMM with int1e_grids kernel
• Support non-symmetric int3c2e integral
• Optimize Hessian calculation with direct SCF
• Improve the numerical stability of int3c2e for point charge
• Add CI workflow for multi-GPU

Bugfixes

• Fix non-contiguous array error in p2p transfer between GPUs.
• Fix bugs in NMR calculations

Merry Christmas!

Full Changelog: v1.2.0...v1.2.1

v1.2.0

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