CHANGELOG

PySCF 1.4 alpha (2017-07-?)
--------------------------
* Added
  - Spinor-GTO evaluator
  - Dirac-Kohn-Sham (LDA functional)
  - EDIIS and ADIIS
* Improved
  - Performance of PBC-Gaussian function evaluator


PySCF 1.3 (2017-04)
--------------------------
* Improved
  - Treatment of auxiliary basis linear dependence in PBC DF/MDF module


PySCF 1.3 beta (2017-02-15)
--------------------------
* Added
  - sf-X2C for PBC Hamiltonian
  - Overlap of two CI wavefunctions over different orbital bases
  - EOM-CCSD for user guess, Koopmans' excitations, etc
  - approximate EOM-CCSD (MBPT2 ground state and partitioned EOM Hbar)
  - AVAS method for constructing mcscf active space
  - Molpro XML file reader and interface to read Molpro orbitals
* Improved
  - EOM-EE-RCCSD and EOM-EE-UCCSD performance
  - memory usage of the non-symmetric Davidson solver in EOM-CCSD


PySCF 1.3 alpha-2 (2017-01-04)
---------------------------
* Added
  - Supports for 1D, 2D PBC systems
* Improved
  - PBC integral transformation
  - CASSCF state-average interface to handle different spins of sub-solver
  - Numerical stability for Davidson diagonalization solver
  - FCI numerical stability with multithreading
  - FCI with spatial symmetry
* Bugfix
  - X2C to use custom basis for X matrix


PySCF 1.3 alpha-1 (2016-12-04)
---------------------------
* Added
  - Quantum chemistry ECP for solid
  - AO-direct CCSD
  - CI coefficients transformation for one-particle basis rotation
  - CIAH second order SCF solver for PBC KRHF and KUHF
  - CISD and CISD 1, 2-particle density matrices
  - Selected-CI and Selected-CI 1, 2-particle density matrices
  - Smearing for PBC mean-field calculation
  - PBC density fitting
* Improved
  - Optimized CCSD(T)
  - Change the default kpts mesh (to always include gamma point)
  - PBC repeated images used by lattice summation


PySCF 1.2.3 (2017-03-?)
------------------------
* Bugfix
  - PBC 2e integrals for wrap-around k-points
  - CI coefficients in GAMESS WFN format
  - Input parser for Gaussian nuclear model
  - Density fitting outcore module for assigned auxliary basis


PySCF 1.2.2 (2017-02-15)
------------------------
* Bugfix
  - GTO normalization in molden file
  - multi-threading dgemm


PySCF 1.2.1 (2017-01-26)
------------------------
* Added
  - transition metal BFD basis
  - script to fix dylib library dependence for Mac
* Bugfix
  - active space 1pdm in mc chkfile if natural orbitals are required
  - dmrg example
  - state-average dmrgci interface
  - analytic GTO-PW integral
  - for population analysis when ecp is presented.
  - for mcscf state-specific function to support ground state as the target state
  - get_coulG round-off bug
  - unit cell size estimation for non-orth crystals
  - lib.norm function for complex vector


PySCF 1.2 (2016-11-07)
----------------------


PySCF 1.2 beta (2016-09-13)
---------------------------
* Added
  - State average CASSCF helper function for mixed spin/spatial-symmetry FCI solvers
  - Example for transition dipole momentum
  - U-CCSD (based on spin-orbital formulation)
  - IP/EA/EE-EOM-CCSD
  - Function to dump CASSCF canonical orbitals in molden format
  - Analytical Fourier transformation for AO and AO product
  - Co-iterative augmented hessian (CIAH) orbital optimizer
  - Optimized einsum function using numpy.tensordot function
  - Burkatzi-Filippi-Dolg pseudo potential
  - FCI solver to support integrals which do not have 8-fold symmetry
  - Dual interface to call pyFFTW or numpy.fft
  - Maximum overlap method (MOM) method for SCF method
* Improved
  - Memory usage for MDF method (molecular and PBC systems)
  - PBC AO value evaluation performance
  - Orbitals space symmetrization
  - CASSCF subspace (core, active, external) symmetrization
  - Created X2C object to hold X2C functions and parameters
  - Boys, Edmiston, Pipek-Mezey Localization with general CIAH optimizer
  - PBC integrals to handle ghost atom in PBC calculation
  - Asynchronized IO to overlap integration and IO for ao2mo integral transformation
  - SCF gradients to eliminate the symmetry forbidden matrix elements
  - Fixing orbital ordering for degenerated SCF orbitals
  - Efficiency of transpose_sum function
  - FCIDUMP output format
* Bugfix
  - CASSCF/QMMM interface for the missing term in nuclear repulsion
  - Screening small density for MGGA functionals
  - Molden interface to handle symmetry broken orbitals
  - MP2 density matrix to include HF DM


PySCF 1.2 alpha (2016-8-5)
--------------------------
* Added
  - MDF (mixed density fitting) method for molecule and PBC 2-election integrals
  - GAMESS WFN wirter
  - Periodic boundary condition (PBC) for gamma point RHF, UHF, RKS, UKS
  - PBC RHF, UHF, RKS, UKS with k-point sampling
  - PBC AO integrals
  - PBC MO integral transformation
  - PBC density fitting
  - IC-MPS-PT2
  - DMET decomposition to generate CASSCF active space
  - FCI electron-phonon coupling solver
  - meta-GGA for ground state DFT


Version 1.1 (2016-6-4):
* Improved
  - "unc-" prefix for uncontracted basis in the input
  - linear dependence problem in mcscf.project_init_guess
* Bugfix
  - CCSD(T) rdm
  - CASCI.analyze for multiple CI roots
  - function to write FCIDUMP when system has symmetry


Version 1.1 beta (2016-4-11):
* Added
  - Orbital hessian for SCF Newton solver
  - (maximum overlap method) for Delta SCF
  - determinant overlap
  - Canonicalization flag for Newton solver
* Improved
  - Default density fitting basis for heavy atoms
  - Density fitting MCSCF to allow inputing 3-center integrals
  - Rewriting NEVPT2 interface
  - Mole object serialization with json
  - Orbital energy output format for ROHF
* Bugfix
  - meta-lowdin orthogonalization for high angular memontum basis
  - Orbital occupancy for ROHF with symmetry
  - CASSCF initializing from x2c-UHF
  - ECP accuracy
  - QMMM interface


Version 1.1 alpha-2 (2016-3-8):
* Added
  - CCSD(T) and CCSD(T) gradients
  - General JK contraction function
  - HF Hessian
  - DFT Hessian
  - Function to symmetrize given orbital space
  - General XC functional evaluator (using Libxc or Xcfun)
  - Intrinsic Atomic Orbital (IAO)
* Improved
  - NEVPT interface
  - Default DFT pruning scheme
  - Improving linear dependence issue for X2C module
* Bugfix
  - CCSD density matrix
  - Atomic radii for DFT grids
  - Handling h function for molden
  - Projecting CASSCF initial guess from orbitals of different shape

Version 1.1 alpha-1 (2016-2-8):
* Added
  - CCSD gradients
  - DMRG-NEVPT2 interface
  - DFT gradients
  - TDDFT and TDDFT gradients
  - DFT NMR
  - QM/MM interface
  - Pipek-Mezey localization
  - DF-CASSCF
  - State-specific CASSCF for excited states
  - Stream operations: apply, run, set
  - General basis value evaluator
  - DMRG (Block) examples
* Improved
  - Default DFT grids schemes (grid density, prune etc)


Version 1.0 (2015-10-8):
* 1.0 Release

Version 1.0 rc (2015-9-7):
* Add examples
* Add documents
* Optimize CCSD lambda solver and CCSD density matrix
* Optimize Boys localization.
* Tune CASSCF solver parameters
* Bug fixing for mcscf, localizer, nevpt2 and dft modules

Version 1.0 beta (2015-8-2):
* FCI spin eigen function
* Add state-average CASSCF
* CCSD lambda equation and density matrix

Version 1.0 alpha 2 (2015-7-3):
* Optimize HF J K contraction
* MP2 2 particle density matrix
* Default population analysis with meta-Lowdin orthogonalized AO
* Update FCI to handle more than 23 orbitals
* Multiple roots for FCI solver
* Optimize MCSCF convergence
* FCI/MCSCF wave function symmetry
* Z-matrix input
* Add chkfile_util script to analyze calculation on the fly
* CI determinants overlap
* Fix DIIS bug

Version 1.0-alpha (2015-4-7):
* D{\infty}h and C{\infty}v
* Fix bug in DFT screening functions

Version 0.11 (2015-3-6):
* Remove redundant module fci.direct_ms0
* Update the point group symmetry detect function
* Optimized DFT grids
* NEVPT2 (By S. Guo)
* X2C-1e HF
* Boys localization (By S. Wouters)
* Edmiston-Ruedenberg localization (By S. Wouters)
* Density fitting CASSCF

Version 0.10 (2015-2-4):
* Refactoring:
  - Expose class member functions to module level
  - Rename member function of class Mole,
    xxx_of_atm -> atom_xxx, xxx_of_bas -> bas_xxx
  - Rename scf.hf.scf_cycle to scf.hf.kernel
  - Rename conv_threshold to conv_tol
  - Rename hf.calc_tot_elec_energy to hf.energy_tot
  - Rename hf.set_mo_occ to hf.get_occ
  - unify variable names, mo -> mo_coeff, log -> verbose
  - Include nuclear repulsion in mcscf.e_tot
  - Add tests for most module level functions
  - Define update_casdm for CASSCF
* Add tests, cover ~ 90% of code
* Support molecular geometry string as input for Mole.atom
* Improve density fitting model for non-relativistic SCF
* Add documentation for whole package
* API updates:
  - Remove the first argument (Mole object) in CASSCF/CASCI class initialization
  - Change the return value ordering of function scf.hf.kernel
  - Set default value for the arguments of most class functions
* Removing the default calling of analyze() in kernel functions
* Fix screening bug in ao2mo.outcore for long-range separated molecule
* Add 4pdm

Version 0.9 (2015-1-4):
* Add 2-step FCIQMC-CASSCF, using NECI as FCI solver
* Solve Python 3.x compatibility
* general AO2MO integral transformation
* Add density fitting HF, DF-MP2

Version 0.8 (2014-12-21):
* Support OS X
* MCSCF for triplet
* Add symmetry support for MCSCF
* Add UHF-MCSCF
* Add 2-step DMRGSCF, using Block and CheMPS2 as FCI solver
* Add ROHF

Version 0.7 (2014-11-12):
* Fix memory leaks
* Runtime keywords checking
* Add MP2 density matrix
* Add FCI based on uhf integrals
* Add CCSD

Version 0.6 (2014-10-17):
* Fix bug in dhf
* add future/lo for localized orbital

Version 0.5 (2014-10-01):
* Change basis format
* Remove Cython dependence
* Upgrade dft to use libxc-2.0.0
* Add DFT, FCI, CASSCF, HF-gradients (NR and R), HF-NMR (NR and R)

Version 0.4 (2014-08-17):
* Module "future" for upcoming functions
* One-line command to run QC calculation with pyscf
* Fix bug of AO to MO transformation in OpenMP environment

Version 0.3 (2014-07-03):
* Change import layout

Version 0.2 (2014-05-08):
* Integral transformation

Version 0.1 (2014-05-03):
* Setup pyscf