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3.6 KiB
3.6 KiB
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 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
User interface
- Added
qp_basis
script to install a basis set from thebse
command-line tool - Introduced
n_det_qp_edit
,psi_det_qp_edit
, andpsi_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
Code
- Many bug fixes
- Changed electron-nucleus from
e_n
ton_e
in names of variables - Changed
occ_pattern
toconfiguration
- Replaced
List.map
by a tail-recursive versionQputils.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
andao_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