Pyscf

* Added
- Upgrade cint library to v4.0.2
- 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
- Bug 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
- 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

* Added
- k-CCSD density matrix
- k-CCSD(T) with core frozen
- sgX method (a pseudo-spectral method like COSX)
- pre_kernel and post_kernel hooks in SCF driver
- Left eigenvectors of IP/EA-CCSD for molecular code
- EOM-IP/EA-KCCSD, EOM-IP/EA-KRCCSD
- Methods EOM-IP/EA-KCCSD(T) T*(a), EOM-IP/EA-KRCCSD(T) T*(a)
- kEOM-IP/EA-CCSD*
- KUMP2
- KCCSD function spatial2spin that transforms amplitudes in spatial orbital
representation to that in spin-orbital representation
- DOCI solver, DOCI-CASCI, and DOCI-CASSCf
- Support of RSH functionals in methods DF and sgX
- Add RSH functionals for all PBC DFT methods
- Semi-empirical method MINDO/3
- Analytical nuclear gradients with density-fitting
- Analytical nuclear hessian with density-fitting
- Thermo-chemistry and frequency analysis
- Huckel HF/KS initial guess
- QM/MM with implicit solvent
- Spin-Orbit ECP integrals
- Geometry optimization for state-average MCSCF method
- cube file parser
- Orbital localization methods VVO and LIVVO

* Improved
- Optimized regular get_j and density-fitting get_j
- Faster k-CCSD(T)
- Davidson diagonalization for multi-roots
- memory usage in CCSD
- Molecular orientation does not need to be changed when symmetry is enabled
- Performance of density fitting initialization
- Performance of JK-build function
- Using direct_spin1 as the default FCI solver
- Performance of SOSCF method (by using the direct-SCF technique)
- Performance of semi-incore AO-MO integral transformation

* Bugfix
- Carbon ANO data
- Initial guess for EOM-KCCSD
- state-average CASSCF analytical nuclear gradients
- ddCOSMO self-consistency (as fast solvent) for post-SCF methods
- range-separation parameter omega customization in RSH functionals


This release contains contributions from:
Alec White; Alexander Sokolov; Artem Pulkin; Chong Sun; Elvira Sayfutyarova; Garnet Chan; Henrik Larsson; Henry Schurkus; James McClain; James Smith; Jesse Gorzinski; Jia Chen; Kevin Gasperich; Lee-Ping Wang; Marc Barbry; Matthew R Hermes; Nikolay Bogdanov; Qiming Sun; Samragni Banerjee; Sandeep Sharma; Shiv Upadhyay; Susi Lehtola; Tianyu Zhu; Timothy Berkelbach; Xiao Wang; Xing Zhang; Yang Gao; Zhihao Cui;