Pyscf

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* 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
- IAO for each k-point in PBC systems
* 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
- SCF summary in the output message
* 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

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* Added
- X2C-UKS (LDA functional only)
- PBC gamma point ROHF/ROKS and GKS
- PBC KROHF/KROKS and KGKS for k-point sampling
- DFT Coulomb and XC integrals with multigrid
- Periodic UCCSD with k-point sampling
- perturbative DMRG method
- Interface to Cornell SHCI
- PBC dipole memont and Makov-Payne correction
- Overlap of two CISD wavefunctions
- EFG and Mossbauer spectroscopy of crystal and molecule
- Molecular magnetizability for HF and DFT
- ddCOSMO and ddPCM for MCSCF, MP, CI and CC methods
* Improved
- numint performance (eval_rho, eval_mat)
- Energy cutoff estimation
- CCSD convergency for 2D-PBC AFTDF, GDF and MDF methods
- Integral transformation performance in GW

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* Improved
- Fix symmetrization for k-point density in pbc.dft.numint.
- Molden parser to handle UHF orbitals
* Bugfix
- Get_fermi in KHF and KUHF
- Execute call in dmrgci
- Directories and paths in dmrgci
- Read of 3-pdm and 4-pdm produced by block-1.5
- Initialization wrapper in pbc.scf.__init__
- Complex density in pbc.get_j function
- Initial guess of KROHF method
- PBC get_jk interface when calling molecular MCSCF with pbc scf object
- keyword argument with_df of pbc.dft density_fit wrapper

------------------------
* Improved
- Add support for GTH pseudopotentials beyond d electrons
- Data structure of TDDFT response amplitudes (X, Y vectors): X[nvir,nocc] -> X[nocc,nvir]
* Bugfix
- OpenMP race condition in FCI solver
- Undefined HDF5 dataset in PBC MDF initialization
- TD-KRHF vind function
- SCF hessian
- interface between DMRG-CI and DMRG-NEVPT2. Making DMRG-NEVPT2 read Block
code settings in DMRG-CI.
- Dimension error in pbc.fftdf.get_jk for KUHF density matrix
- pbc.mpicc for keyword frozen
- Periodic pseudopotential calculations with ghost atoms

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* Bugfix
- get_jk prescreen for non-hermitian density matrices.
- Inaccurate estimation of memory usage in ccsd rdm.
- Frozen orbital EA-EOM-KRCCSD
- IOError due to 4GB chunk size limit in HDF5 library

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* Improved
- IO performance of pbc.GDF initialization
- Default linear dependence treatment in GDF to improve accuracy
* Bugfix
- Selected-ci 2-particle density matrices for two electron systems