mirror of
https://github.com/QuantumPackage/qp2.git
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92 lines
3.7 KiB
Org Mode
92 lines
3.7 KiB
Org Mode
#+TITLE: Quantum Package Release notes
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* Version 2.2
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** Changes
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- Python3 replaces Python2
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- Travis CI uses 3 jobs
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- Moved Travis scripts into ~travis~ directory
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- IRPF90 and EZFIO are now git submodules
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- Now basis sets should be downloaded from basis-set-exchange website
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- Added ~bse~ in the installable tools
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- Documentation in ~src/README.rst~
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- Added two-body reduced density matrix
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- Added basis set correction
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- Added CAS-based on-top density functional
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- Improve PT2 computation for excited-states: Mostly 2x2
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diagonalization, and some (n+1)x(n+1) diagonalizations
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- Error bars for stochastic variance and norm of the perturbed wave function
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- Improve PT2-matching for excited-states
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- Compute the overlap of PT2 excited states
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- Renamed SOP into CFG
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- Improved parallelism in PT2 by splitting tasks
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- Use max in multi-state PT2 instead of sum for the selection weight
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- Added seniority
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- Added excitation_max
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- More tasks for distribueted Davidson
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- Random guess vectors in Davidson have zeros to preserve symmetry
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- Disk-based Davidson when too much memory is required
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- Fixed bug in DIIS
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- Fixed bug in molden (Au -> Angs)
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- Fixed bug with non-contiguous MOs in active space and deleter MOs
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- Complete network-free installation
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*** User interface
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- Added ~qp_basis~ script to install a basis set from the ~bse~
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command-line tool
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- Introduced ~n_det_qp_edit~, ~psi_det_qp_edit~, and ~psi_coef_qp_edit~ to accelerate the opening of qp_edit with
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large wave functions
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- Removed ~etc/ninja.rc~
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- Added flag to specify if the AOs are normalized
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- Added flag to specify if the primitive Gaussians are normalized
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- Added ~lin_dep_cutoff~, the cutoff for linear dependencies
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- Davidson convergence threshold can be adapted from PT2
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- In ~density_for_dft~, ~no_core_density~ is now a logical
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- Default for ~weight_selection~ has changed from 2 to 1
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- Nullify_small_elements in matrices to keep symmetry
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- Default of density functional changed from LDA to PBE
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- Added ~no_vvvv_integrals~ flag
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- Added ~pt2_min_parallel_tasks~ to control parallelism in PT2
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- Added ~print_energy~
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- Added ~print_hamiltonian~
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- Added input for two body RDM
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- Added keyword ~save_wf_after_selection~
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- Added a ~restore_symm~ flag to enforce the restoration of
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symmetry in matrices
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- qp_export_as_tgz exports also plugin codes
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- Added a basis module containing basis set information
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*** Code
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- Many bug fixes
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- Changed electron-nucleus from ~e_n~ to ~n_e~ in names of variables
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- Changed ~occ_pattern~ to ~configuration~
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- Replaced ~List.map~ by a tail-recursive version ~Qputils.list_map~
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- Added possible imaginary part in OCaml MO coefficients
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- Added ~qp_clean_source_files.sh~ to remove non-ascii characters
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- Added flag ~is_periodic~ for periodic systems
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- Possibilities to handle complex integrals and complex MOs
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- Moved pseuodpotential integrals out of ~ao_one_e_integrals~
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- Removed Schwarz test and added logical functions ~ao_two_e_integral_zero~ and ~ao_one_e_integral_zero~
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- Introduced type for ~pt2_data~
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- Banned excitations are used with far apart localized MOs
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- S_z2_Sz is now included in S2
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- S^2 in single precision
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- Added Shank function
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- Added utilities for periodic calculations
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- Added ~V_ne_psi_energy~
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- Added ~h_core_guess~ routine
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- Fixed Laplacians in real space (indices)
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- Added LIB file to add extra libs in plugin
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- Using Intel IPP for sorting when using Intel compiler
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- Removed parallelism in sorting
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- Compute banned_excitations from exchange integrals to accelerate with local MOs
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