Quantum Package Release notes

Version 2.2

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 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)

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

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

ao_one_e_integral_zero banned_excitations