CHANGELOG

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