Pyscf

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* Added
- Superposition of Atomic Potentials (SAP) initial guess for SCF methods.
- Supports pickle serialization for all methods.
- ADC 1-particle density matrix and dipole moment.
- Spin-separated 3-RDMs.
- Traceless quadrupole moment for SCF methods.
- Supports for fractional coordinates in Cell.
- Population analysis for KSCF.
- A, B matrices for k-point TDRKS.
- AutoAux scheme for generating auxiliary basis sets.
* Improved
- Automatic cleanup for HDF5 temporary files.
- Saves CI coefficients for SA-CASSCF to chkfile.
- UHF/UKS initial guess with better spin-symmetry breaking code.
- New attribute .cycles in SCF methods and CC methods to save iteration counts.
- FFT performance.
- CPHF convergence in nuclear hessian.
- Eigenvalue solver for linear response theory.
- Enhance TDDFT code with symmetry adaptation in diagonalization.
- More efficient PBC-CDERI loading.
* Fixes
- The missing atomic radius parameters for the Treutler-Ahlrichs scheme in DFT grids
- Symmetry adapted GHF with complex orbitals.
- Complex-valued FCI matvec operation.
- Bug in Smearing-RHF for odd number of electrons and disable Smearing-ROHF.
- MP2 FNO bug when pct_occ=1 .
- DHF dipole moment.
- Bug in PBC ECP integral.
- Bug in parser for spin-orbit ECPs.
- Wrong transition dipoles of triplet TDDFT states.
- GHF-X2C dipole moment.
- FCI symmetry validation code for cylindrical symmetry.
- Missing complex conjugation for complex orbitals in SymAdaptedGHF.
- Custom UHF objects using the Hamiltonian in FCIDUMP.

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* Fixes
- Compatibility issues for NumPy 2.0 release.

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* Improved
- Allow for custom options for opening h5py file.
- Linear dependency threshold for density fitting auxiliary basis.
* Fixes
- Compatibility issues due to NumPy 2.0 release.

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* Added
- SMD and PCM solvent model
- Nuclear Hessian for SMD and PCM solvent models
* Improved
- DFT-D3 and DFT-D4 interfaces. Supporting assigning the acronym such as
WB97M-D3BJ, WB97M-D4 to the xc attribute.
- Optimized density fitting performance.
- Memory usage for RPA.
- FCI coefficients transformation for more than 64 orbitals.
- Multi-grid DFT performance greatly optimized.
* Fixes
- CASCI/CASSCF calculations when mixing C1 symmetry and symmetry=False .
- "atom" initial guess for ECP with super-heavy atoms.
- Complex conjugation issues in single k-point JK-build in PBC DF.
- CCSD(T) for complex orbitals.
- Dipole moment in SFX2C.
- High-order XC derivatives.
- Integer overflow in FCI large address.
- Multi-collinear XC higher order derivatives.
- Smearing with predefined chemical potential.
- Fix frozen attribute for MP2 density matrices.

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* Added
- SA-CASSCF Nonadiabatic Coupling Vectors
- The to_gpu function to convert pyscf objects to gpu4pyscf objects.
- 4th, and 5th order XC derivatives.
* Improved
- DIIS with damping for gapless systems.
- CPHF solver with level shift for gapless systems.
- The memory footprint for rsdf_builder and rsjk_builder.
- Use UHF natural orbital for RHF chkfile initial guess.
- Pipek Mezey + Stability check using Jacobi sweep.
- The conversion between FCI strings and addresses for more than 64 orbitals.
- The interface to the dftd3 and dftd4 dispersion correction modules.
- Switch off the sparsity treatment in DFT numerical integration for small system.
- Lattice-sum cutoff for non-orthogonal cell.
- Allow turning off AO symmetry for PBC DFT.
* Fixes
- cp2k basis parsers
- k2gamma for dft classes.
- Mole.magmom attribute serialization error.
- post-hf Gradients with Cartesian GTOs.
- Basis order problem in molden.load .
- PBC DFT Becke grids rounding error.
- PBC rsdf for un-sorted basis.
- The get_bands function with k-point symmetry.

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* Added
- Mulliken population analysis for KGHF.
- Interface to libmsym (https://github.com/mcodev31/libmsym) for handeling non-abelian symmetry.
- A variant of the Hückel initial SCF guess.
- PBC TDDFT with non-zero particle-hole momentum transfer for GDF/RSDF (same as the kshift used in pbc eom-ee-ccsd).
- PBC TDDFT with twisted boundary conditions (both single k-point and k-point mesh).
- NVT Molecular Dynamics.
- Gaussian charge model for int1e_grids.
- GHF with fractional occupancy.
- FCIDUMP for MCSCF orbitals.
- DF-CCSD and frozen core for FNO-CCSD.
- multi-collinear functional for PBC DFT.
- non-local functional (VV10) for PBC DFT.
- "undo" method for dynamic classes. This method can revert the action for conversion methods such as "density_fit()", "x2c()", "newton()", "as_scanner()", etc..
- Merged basis parser for molecular GTO basis and GTH basis. GTH basis can be assigned to Mole object directly.
- Merged ECP and PP parser. PP can be assigned to Mole object directly.
- C-PCM, IEF-PCM, COSMO, and SS(V)PE solvent models and their Gradients.
* Improved
- Performance of the gradients of nuclear repulsion energy.
- JK builder for short-range ERIs.
- The layout of the Mole class and Cell class. Remove the inheritance between Cell and Mole.
- The layout of various SCF classes and the conversion methods (to_ks, to_hf, to_uhf, to_ghf, etc.) between different SCF objects.
- The layout of various MCSCF classes.
- New style to generate dynamic class for DF methods, X2C, QMMM, SOSCF, Solvent model, StateAverageMCSCF, Scanner methods, etc.
- SCF smearing method.
- Make Mole and Cell object picklable.
* Fixes
- supercell symmetry.
- NAO orbital localization.
- Finite-size correction for PBC TDDFT (1/Nk convergence to TDL and agreement with molecular code).
- Bugs in FCI for num. orbitals >= 64.
- PBC empty cell error.
- The edge case CAS(2,2) for Selected CI.
- Dimension issue in PBC-GDF cderi tensor.
- Assume 46 and 78 core configurations to be f-in-valence.
- Coding styles and deprecated warnings from numpy.