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)
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 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

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