Pyscf

* Improved
- Sanity check for Wigner-Seitz cell exchange kernel
- The linear dependency treatment for X2C uncontracted basis
- Energy cutoff estimation for non-orthogonal lattice
- Tolerance in geometry when detecting point group symmetry

* Fixed
- TDDFT symmetry representation
- cube file when containing ECP

* Added
- spin_square method for UCCSD
* Improved
- Handling ".xc = None" (run DFT without exchage)
* Fixed
- Unit conversion bug between eV and wavenumber in TDDFT
- KGHF orbital gradients
- Analytical gradients for implicit solvent model in geometry optimization

* Added
- aug-cc-pwCV*Z basis
* Improved
- Memory footprint of FCI module
- Mole.spin initialization. A guess can be made for spin multiplicity based on
neutral system.
* Fixed
- PBC SCF orbital canonicalization
- Missed complex conjugation in HF/KS modules
- SHCI runtime directory
- Normalization issue for Cartesian basis in Molden output
- cc-pwCV5Z basis

* Added
- cube customization for cubegen
- Integral prescreening for RSH functional when evaluating K matrix

* Improved
- Performance of exchange integrals in RSH functionals

* Fixed
- handle xc = '' in eval_ao
- cube shape in cubegen
- Basis parser when parsing last elements in some basis set
- ROHF-SOSCF for diatomic molecules

* Added
- The slow version of KTDSCF and KGW methods for molecular systems
- The slow version of TDSCF and GW methods for PBC systems
- The support of various dtype (int, complex etc.) in numpy_helper functions
- Point group symmetry conservation in geometry optimization
* Improved
- DFHF class structure and method hooks
- Sanity checks when saving and loading FCIDUMP file
- Integration performance for solvent model
- Integration performance for QM/MM interface
- GCC 9 compatibility
* Fixed
- Cartesian GTOs was not handled in RSH integrals
- geometric_solver for latest geomeTRIC release
- Initial guess of orbital localization solver
- MCSCF analyze function for state-averaged calculations
- The zero-norm bug in the non-hermitian matrix diagonalization function when solving the complex eigenvectors for real eigenvalues.
- IOError when reading initial guess from chkfile in SCF scanner function

* Added
- k-point orbitals to gamma-point orbitals transformation function k2gamma
- Wigner D-matrix and d-matrix
- The interface geometric_solver to geometry optimization library geomeTRIC
- k-CCSD(T) for PBC k-point sampled systems
- AO basis truncation shortcut "?s?p?d"
- Function in basis parser to restore general basis contraction from NWChem
optimized format
- inertia_moment function in Mole object
- keyword resolution in CHGCAR writer
* Improved
- Geometry optimization module (GeometryOptimizer class, output format etc.)
- SCF Gradients class. A hook "extra_force" was added.
- MRLCC2 interface
- Import gradients, properties, solvent, and all post-SCF/extended methods in SCF class
- DFT-D3 interface
- Pople basis parser (supporting e.g. 6311++g(2d,p)).
- Normalizing SCF initial guess in PBC (to the right number of electrons/cell)
- mesh estimation for inf-vacuum
- Tuned threshold in point group symmetry detection functions
* Bugfix
- Solvent object initialization in SCF scanner function
- GHF get_jk function
- QM/MM object initialization in SCF scanner function
- Missing virtual orbitals in MCSCF project_init_guess function
- MINAO basis data
- Analytical Fourier transform zero elements when basis functions do not overlap
- make_rdm1 function in state_average mcscf wrapper
- IAO orthogonalization

This release includes contributions from Qiming Sun, Nikolay Bogdanov, James McClean, Timothy Berkelbach, Elvira Sayfutyarova, Zhihao Cui, vonDonnerstein, Matthew Hermes