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CHANGELOG
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v1.4.0 (2025-03-27)
-------------------
* 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 (2025-03-10)
-------------------
* Improvements
- Dump xc info and grids into to log file
- Optimize 4-center integral evaluation 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 (2025-02-04)
-------------------
* 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 (2025-01-07)
-------------------
* 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 (2024-12-20)
-------------------
* New Features
- Change the license from GPL v3.0 to Apache 2.0
- Multi-GPU support for SCF, Gradients, and Hessian computation using AO-direct algorithm
- Add PBC HF and DFT with k-points, UHF/UKS, and density fitting
* Improvements
- Change the default conv_tol_cpscf = 1e-3 / batch of atoms to conv_tol_cpscf = 1e-6 / atom
- 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
* Fixes
- Fix non-contiguous array error in p2p transfer between GPUs.
- Fix bugs in NMR calculations
v1.2.0 (2024-12-09)
-------------------
* 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
v1.1.0 (2024-10-29)
-------------------
* New Features
- Add esp charge and resp charge by @wxj6000 in #208
- New Rys kernel by @sunqm in #221
- Optimize nuclear gradients using new Rys kernel by @sunqm in #224
- GPU kernel for analytical hessian by @sunqm in #227
- Add QM/MM by @MoleOrbitalHybridAnalyst in #218
* Improvements
- Improved compatiability with pyscf 2.7.0 by @wxj6000 in #216
- Add skipping SCF cycles by @kvkarandashev in #229
- Skip building gint, gvhf, ... when building libxc by @wxj6000 in #210
* Bugfix
- Typo in build_wheels.sh by @wxj6000 in #209
- Typo in dft_driver.py by @wxj6000 in #220
- Bugfix: cusolver error when specifying gpu by @wxj6000 in #213
- Bugfix: error in int2c2e by @wxj6000 in #212
- Bugfix: inconsistent gradient with CPU. Improved to_cpu, uks gradient, and grid_response by @wxj6000 in #230
- Bugfix: recompute int3c2e in DF UHF by @wxj6000 in #226
- New Contributors
- @MoleOrbitalHybridAnalyst made their first contribution in #218
- @kvkarandashev made their first contribution in #229
v1.0.2 (2024-09-03)
-------------------
* Bugfix: append data in h5 file by @wxj6000 in #200
* Support customized CHELPG radii by @wxj6000 in #202
* Add cupy installation guide for developer installation instructions by @henryw7 in #204
* Bugfix: save density when spin unrestricted by @wxj6000 in #205
* Add chkfile support for pysisyphus by @henryw7 in #203
v1.0.1 (2024-08-24)
-------------------
* Bugfix in rks.reset by @wxj6000 in #191. The bug leads to the failure of geometry optimization with direct SCF (#190)
* Bugfix when CUDA unified memory is disabled. Removed CUDA unified memory in libxc, and reduced the overhead in calling libxc @wxj6000 in #180, #189
* Bugfix and Improvement in opt_driver by @wxj6000 in #187 #197
* Support SMD in opt_driver and dft driver @liuyu-chem1996 in #196
* Support thermo calculation in dft_driver @liuyu-chem1996 in #192
v1.0.0 (2024-07-23)
-------------------
Released features:
* Density fitting scheme and direct SCF scheme
* SCF, analytical gradient, and analytical Hessian calculations for Hartree-Fock and DFT
* Spin-conserved and spin-flip TDA and TDDFT for excitated states
* Nonlocal functional correction (vv10) for SCF and gradient
* PCM models, SMD model, their analytical gradients, and semi-analytical Hessian matrix
* Unrestricted Hartree-Fock and unrestricted DFT, gradient, and Hessian
* MP2/DF-MP2 and CCSD (experimental)
* Polarizability, IR, and NMR shielding (experimental)