Pyscf

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* Added
- KMP2 2-particle density matrix
- PBC J, K matrices module rsjk (RangeSeparationJKBuilder)
- ADC (RADC, UADC, DFADC)
- Eigenvector analyzer for IP and EA, RADC and UADC
- Analytical nuclear gradients for state-average CASSCF
- Support SO3 symmetry
- ECP-SOC for GHF/GKS
- density fitting GMP2
- G0W0 approximations (analytic continuation, contour deformation)
- Auxiliary second-order Green's function perturbation theory (AGF2)
- Smearing for molecules
- Visscher small component correction approximation for DHF
* Improved
- Threading safety in Mole temporary context
- Basis parser to support arithmetic expressions in basis data
- dmrgci interface refactored
- MP2 gradients performance
- Interface of polariazable embedding with integral batching
- Electron-phonon Hamiltonian module refactored
- Remove memorization of Ewald parameters.
- molden dumper refactored
* Fixed
- stack overflow in ecp integral code
- SCAN functional crashing problem
- Ghost atoms for IAOs/IBOs
- Fix fractional occupations for case of zero beta electrons
- mcscf project_init_guess
- Symmetry verification bug when deducting subgroup
- Mole.set_geom_ bug
- GDF with non-zero drop_eta (for diffused auxiliary basis)
- Paddings in KMP2 when remove_linear_dep_ is applied
- SC-NEVPT2 Sijr Srsi

-----------------------
* Added
- Upgrade cint library to v4
- Upgrade xcfun library to v2.1.0
- Kramers' restricted Dirac-Hartree-Fock, X2C, DHF-SOSCF
- Heavy elements basis in MINAO
- Coulomb integrals of short range part for attenuated Coulomb
- Polarizability and hyperpolarizability under PBC
* Improved
- Support pseudo potential Atomic HF
- Atomic HF for 1-electron system
- Check basis angular momentum in mol.intor (l < 7)
- FCIDUMP wrapper fcidump.py
* Fixed
- Bugs in Mole.fromstring
- Buffer size bug in DHF JK builder for very small systems
- Fix pbc-eom-eaccsd_star bug
- Bugs in integral screening for very tight direct_scf_tol

----------------------
* Added
- FCIDUMP reader to load FCIDUMP and generate custom system.
- Natural orbitals occupations to mc.mo_occ
- Supporting UHF orbitals in FCI factory function
* Improved
- Linear dependency treatment for basis uncontraction
* Fixed
- ECP gradients bug when the system contains two or more ecp atoms
- CHGCAR writer
- Basis parser for basis in Gaussian 94 format

-----------------------
* Added
- CcECP basis
- Spin 1RDM for shci
- PM localization for charge populations based on Becke partition
* Improved
- Compatibility of get_jk methods between mcscf class and scf class
- CPPE interface
- Interface between IAO and PM
* Fixed
- an CCSD integral bug introduced in 1.7.1
- Td as its subgroup C2v
- Fix an error when calculating grad of dft method with "HF" as xc

-----------------------
* Added
- Electron-phonon Hamiltonian under PBC (pbc.eph)
- State-average CASSCF example
- Spin density analysis to uhf.analyze()
- Passing point group and wfnsym to Dice
- Analytical nuclear gradients for PBC SCF methods (based FFTDF)
- Geometry optimizer and Gradients scanner for pbc
- ccECPs and corresponding basis sets
- Interacting hybrid method i-CCSD/MP2
- Allow FNOs to be specified by number of active virtuals
- Enable frozen natural orbital CC
- Partial Cholesky orthogonalization
- Use requested initial guess in DHF
* Improved
- libxc5 compatibility
- Redundant def2-*-jkfit basis sets were replaced by the def2-universal-jkfit basis
- FCIDUMP reader
- Treatment of breaksym in UHF init_guess function
- literature references and DOIs
- Ensure active orbitals are not changed during MCSCF canonicalization
- Improve linear dependency treatment in projection function in scf/addons.py
- Use customized get_xmat method for x2c if applicable
* Fixed
- Integral bug in magnetizability
- Integer overflow in multigrid
- pbc.mdf h5 file initialization
- density fitting auxiliary basis for cc-pV*Z
- Handle basis and pp for ghost atoms in pbc initialization
- ecp treatments for ghost atoms
- FCI wfnsym initial guess
- SCF initial guess for super-heavy elements
- Initial guess "atom" due to missing basis
- Bugs of prefix ghost
- Handle duplicated primitives in GAMESS WFN writer

-----------------------
* Added
- Equilibrium solvation for TDDFT
- ddcosmo TDDFT gradients to support TDDFT geometry optimization with solvent
- Polarizable embedding solvent model
- Non-canonical MP2
- Algebraic diagrammatic construction method
* Improved
- Atomic configuration in SCF initial guess
- IBO valence space configurations
- For icmpspt restart option and default settings
- TBLIS interface and compilation configurations
- DFT-KS initialization factory functions
- reset methods in many modules for scanner mode
- HF/KS conversion functions
- APIs for HF/KS response functions (used by TDDFT and other methods)
- transform_ci function to allow projection between FCI wavefunction in
different sizes
- The fractional occupancy atomic HF method in SCF initial guess
- Performance of non-local XC functional
- FCI Performance
- stability of linear equation solver in dynamic polarizability
- cubegen for PBC systems
* Bugfix
- Contributions of MM point charges in icmpspt energy
- ROHF and UHF orbital occupancy for negative mol.spin
- Four-component Dirac HF EFG tensor
- Avoid twice initialization in modules GDF, SGX etc.
- nuclear repulsion energy for single atom case
- MINDO gradients unit (from Hartree/Angstrom to Hartree/Bohr)
- Data prefetching bug in CCSD
- Total energy of CCSD and CISD with non-canonical HF reference