Pyscf

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* Improved
- Assert convergence in geometry optimization
- Initial guess in SCF PES scanning
- Memory usage for generating Becke-grids in DFT
* Bugfix
- XC parser to support the scaled compound functional
- In the second order SCF algorithm, removing level_shift
- k-point RCCSD for non-canonical HF reference
- ECP integrals

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* Added
- Frank Jensen, Polarization consistent basis sets
* Improved
- Memory usage of pbc KHF calculation when HF exchange is computed with FFTDF
* Bugfix
- pyberny interface
- PBC GDF initialization for hybrid functional
- guess of wfn symmetry for given fci wfn
- Entropy of Gaussian smearing

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* Bugfix
- meta-GGA functional detection code in XC parser
- Orbital symmetry label in mcscf initial guess projection
- Eigenvalue ordering for Davidson eigen solver
- Madelung constant of non-orthogonal lattice
- Convergence of Madelung constant for huge number of k-points samples
- basis parser for pople-type basis
- RCCSD when running large number of virtual orbitals on small memory machine

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* Added
- General function to evaluate Spinor GTO on real space grids
- Dirac-Kohn-Sham (LDA functional)
- EDIIS and ADIIS
- Periodic CCSD with k-point sampling
- Periodic EOM-IP-CCSD and EOM-EA-CCSD for single k-point calculation
- spin-square value (per unit cell) of KUHF calculation
- Update interface to fciqmc for standalone executing
- Routines in fciqmc to read in the spinned one and two RDMs
- Heat-Bath CI
- Functions in dmrgci interface to access 3-pdm and 4-pdm
- Function get_fermi
- UCCSD lambda equation and 1,2-particle density matrix
- SCF wfn stability analysis
- Many-Body van der Waals Interactions (MBD)
- Second order SCF solver for periodic HF and DFT
- TDDFT for periodic k-point HF and DFT
- U-TDHF and U-TDDFT for molecular and crystal systems
- Many-body dispersion
- MP2-F12 and F12 basis and F12 RI basis
- Cartesian GTO (6d 10f) basis in molecular calculations
- CP2K's HF pseudopotential data
- Frozen core MP2
- Molecular electrostatic potential (MEP)
- CPHF and UCPHF solver
- Non-relativistic RHF, UHF 4-component UHF spin-spin coupling
- non-relativistic UHF, 4-component UHF g-tensor (in testing)
- non-relativistic UHF, 4-component UHF hyperfine coupling (in testing)
- non-relativistic UHF zero-field splitting (in testing)
* Improved
- Performance of PBC-Gaussian function evaluator
- Performance of analytical Fourier transformation for AO product
- Performance of PBC 3-center integrals
- Performance of PBC PP local-part integrals
- Numerical stability associated to OpenMP reduce function
- Performance of FCI 2-electron contraction function
- Basis parser for Pople style basis sets
- Arbitrary problem size in FCI solver
- Symmetry labels in orbital coefficients
- Disk usage of integral transformation in MP2
- Performance of J/K contractions in molecular density fitting code
- Input geometry parser for ghost atoms
* Bugfix
- PBC super cell function. Atoms was missing on the super cell boundary
- PBC dft atomic grids for low-dimension systems
- The missing occ-vir blocks of Fock matrix in UCCSD
- MGGA integration error
* Removed
- Dependence to joblib library

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* Bugfix
- The undefined += operation (numpy issue 5241) in CISD and CCSD methods

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* Improvements
- Handle ghost atom in HF initial guess.
- Remove special treatments on CIAH negative hessians which often cause convergence problem
- Memory usage in CISD
- Proper treatment of ECP/PP in Mulliken pop analysis
* Bugfix
- For ROHF reference, CCSD function takes UCCSD method.
- Handle zero beta electrons in UCCSD.
- Fix bug in FCI solver when system has Dooh symmetry.
- Fix bug in KUHF gradients which affects newton SCF convergence.
- Fix bug in gradients of PM localization which affects convergence.
- Fix "hcore" initial guess for KHF.
- Fix bug in Mulliken pop analysis caused by wrong overlap matrix for PBC calculations.