qp2/RELEASE_NOTES.org

#+TITLE: Quantum Package Release notes

* Version 2.2

** Changes

   - Python3 replaces Python2
   - Travis CI uses 3 jobs
   - Moved Travis scripts into ~travis~ directory
   - IRPF90 and EZFIO are now git submodules
   - Now basis sets should be downloaded from basis-set-exchange website
   - Added ~bse~ in the installable tools
   - Documentation in ~src/README.rst~
   - Added two-body reduced density matrix
   - Added basis set correction
   - Added GTOs with complex exponent
   - Added many types of integrals
   - Added CAS-based on-top density functional
   - Improve PT2 computation for excited-states: Mostly 2x2
     diagonalization, and some (n+1)x(n+1) diagonalizations
   - Error bars for stochastic variance and norm of the perturbed wave function
   - Improve PT2-matching for excited-states
   - Compute the overlap of PT2 excited states
   - Renamed SOP into CFG
   - Improved parallelism in PT2 by splitting tasks
   - Use max in multi-state PT2 instead of sum for the selection weight
   - Added seniority
   - Added excitation_max
   - More tasks for distribueted Davidson
   - Random guess vectors in Davidson have zeros to preserve symmetry
   - Disk-based Davidson when too much memory is required
   - Fixed bug in DIIS
   - Fixed bug in molden (Au -> Angs)
   - Fixed bug with non-contiguous MOs in active space and deleter MOs
   - Complete network-free installation
   - Fixed bug in selection when computing full PT2
   - Updated version of f77-zmq
   - Added transcorrelated SCF
   - Added transcorrelated CIPSI
   - Started to introduce shells in AOs
   - Added ECMD UEG functional
   - Introduced DFT-based basis set correction
   - General davidson algorithm

** User interface

   - Added ~qp_basis~ script to install a basis set from the ~bse~
     command-line tool
   - Introduced ~n_det_qp_edit~, ~psi_det_qp_edit~, and
 ~psi_coef_qp_edit~ to accelerate the opening of qp_edit with
     large wave functions
   - Removed ~etc/ninja.rc~
   - Added flag to specify if the AOs are normalized
   - Added flag to specify if the primitive Gaussians are normalized
   - Added ~lin_dep_cutoff~, the cutoff for linear dependencies
   - Davidson convergence threshold can be adapted from PT2
   - In ~density_for_dft~, ~no_core_density~ is now a logical
   - Default for ~weight_selection~ has changed from 2 to 1
   - Nullify_small_elements in matrices to keep symmetry
   - Default of density functional changed from LDA to PBE
   - Added ~no_vvvv_integrals~ flag
   - Added ~pt2_min_parallel_tasks~ to control parallelism in PT2
   - Added ~print_energy~
   - Added ~print_hamiltonian~
   - Added input for two body RDM
   - Added keyword ~save_wf_after_selection~
   - Added a ~restore_symm~ flag to enforce the restoration of
     symmetry in matrices
   - qp_export_as_tgz exports also plugin codes
   - Added a basis module containing basis set information
   - Added qp_run truncate_wf

** Code

   - Many bug fixes
   - Changed electron-nucleus from ~e_n~ to ~n_e~ in names of variables
   - Changed ~occ_pattern~ to ~configuration~
   - Replaced ~List.map~ by a tail-recursive version ~Qputils.list_map~
   - Added possible imaginary part in OCaml MO coefficients
   - Added ~qp_clean_source_files.sh~ to remove non-ascii characters
   - Added flag ~is_periodic~ for periodic systems
   - Possibilities to handle complex integrals and complex MOs
   - Moved pseuodpotential integrals out of ~ao_one_e_integrals~
   - Removed Schwarz test and added logical functions
 ~ao_two_e_integral_zero~ and ~ao_one_e_integral_zero~
   - Introduced type for ~pt2_data~
   - Banned excitations are used with far apart localized MOs
   - S_z2_Sz is now included in S2
   - S^2 in single precision
   - Added Shank function
   - Added utilities for periodic calculations
   - Added ~V_ne_psi_energy~
   - Added ~h_core_guess~ routine
   - Fixed Laplacians in real space (indices)
   - Added LIB file to add extra libs in plugin
   - Using Intel IPP for sorting when using Intel compiler
   - Removed parallelism in sorting
   - Compute banned_excitations from exchange integrals to accelerate with local MOs
   - Updated OCaml for 4.13