Release notes

.gitignore

@@ -5,7 +5,10 @@ build.ninja
 .ninja_deps
 bin/
 lib/
+lib64/
+libexec/
 config/qp_create_ninja.pickle
 src/*/.gitignore
 ezfio_interface.irp.f
 share
+*.swp

RELEASE_NOTES.org

@@ -1,5 +1,23 @@
 #+TITLE: Quantum Package Release notes
 
+* Version 2.3
+
+** Changes
+
+*** TODO: take from dev
+  - [ ] Added GTOs with complex exponent
+  - [ ] Added many types of integrals
+  - 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
+  - Updated OCaml for 4.13
+
+*** Done
+
 * Version 2.2
 
 ** Changes
@@ -32,62 +50,61 @@
   - 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
 
-*** User interface
+** User interface
 
-    - Added ~qp_basis~ script to install a basis set from the ~bse~
+  - Added ~qp_basis~ script to install a basis set from the ~bse~
-      command-line tool
+    command-line tool
-    - Introduced ~n_det_qp_edit~, ~psi_det_qp_edit~, and
+  - Introduced ~n_det_qp_edit~, ~psi_det_qp_edit~, and
- ~psi_coef_qp_edit~ to accelerate the opening of qp_edit with
+ ~psi_coef_qp_edit~ to accelerate the opening of qp_edit with
-      large wave functions
+    large wave functions
-    - Removed ~etc/ninja.rc~
+  - Removed ~etc/ninja.rc~
-    - Added flag to specify if the AOs are normalized
+  - Added flag to specify if the AOs are normalized
-    - Added flag to specify if the primitive Gaussians are normalized
+  - Added flag to specify if the primitive Gaussians are normalized
-    - Added ~lin_dep_cutoff~, the cutoff for linear dependencies
+  - Added ~lin_dep_cutoff~, the cutoff for linear dependencies
-    - Davidson convergence threshold can be adapted from PT2
+  - Davidson convergence threshold can be adapted from PT2
-    - In ~density_for_dft~, ~no_core_density~ is now a logical
+  - In ~density_for_dft~, ~no_core_density~ is now a logical
-    - Default for ~weight_selection~ has changed from 2 to 1
+  - Default for ~weight_selection~ has changed from 2 to 1
-    - Nullify_small_elements in matrices to keep symmetry
+  - Nullify_small_elements in matrices to keep symmetry
-    - Default of density functional changed from LDA to PBE
+  - Default of density functional changed from LDA to PBE
-    - Added ~no_vvvv_integrals~ flag
+  - Added ~no_vvvv_integrals~ flag
-    - Added ~pt2_min_parallel_tasks~ to control parallelism in PT2
+  - Added ~pt2_min_parallel_tasks~ to control parallelism in PT2
-    - Added ~print_energy~
+  - Added ~print_energy~
-    - Added ~print_hamiltonian~
+  - Added ~print_hamiltonian~
-    - Added input for two body RDM
+  - Added input for two body RDM
-    - Added keyword ~save_wf_after_selection~
+  - Added keyword ~save_wf_after_selection~
-    - Added a ~restore_symm~ flag to enforce the restoration of
+  - Added a ~restore_symm~ flag to enforce the restoration of
-      symmetry in matrices
+    symmetry in matrices
-    - qp_export_as_tgz exports also plugin codes
+  - qp_export_as_tgz exports also plugin codes
-    - Added a basis module containing basis set information
+  - Added a basis module containing basis set information
-    - Added qp_run truncate_wf
+  - Added qp_run truncate_wf
 
-*** Code
+** Code
 
-    - Many bug fixes
+  - Many bug fixes
-    - Changed electron-nucleus from ~e_n~ to ~n_e~ in names of variables
+  - Changed electron-nucleus from ~e_n~ to ~n_e~ in names of variables
-    - Changed ~occ_pattern~ to ~configuration~
+  - Changed ~occ_pattern~ to ~configuration~
-    - Replaced ~List.map~ by a tail-recursive version ~Qputils.list_map~
+  - Replaced ~List.map~ by a tail-recursive version ~Qputils.list_map~
-    - Added possible imaginary part in OCaml MO coefficients
+  - Added possible imaginary part in OCaml MO coefficients
-    - Added ~qp_clean_source_files.sh~ to remove non-ascii characters
+  - Added ~qp_clean_source_files.sh~ to remove non-ascii characters
-    - Added flag ~is_periodic~ for periodic systems
+  - Added flag ~is_periodic~ for periodic systems
-    - Possibilities to handle complex integrals and complex MOs
+  - Possibilities to handle complex integrals and complex MOs
-    - Moved pseuodpotential integrals out of ~ao_one_e_integrals~
+  - Moved pseuodpotential integrals out of ~ao_one_e_integrals~
-    - Removed Schwarz test and added logical functions
+  - Removed Schwarz test and added logical functions
- ~ao_two_e_integral_zero~ and ~ao_one_e_integral_zero~
+ ~ao_two_e_integral_zero~ and ~ao_one_e_integral_zero~
-    - Introduced type for ~pt2_data~
+  - Introduced type for ~pt2_data~
-    - Banned excitations are used with far apart localized MOs
+  - Banned excitations are used with far apart localized MOs
-    - S_z2_Sz is now included in S2
+  - S_z2_Sz is now included in S2
-    - S^2 in single precision
+  - S^2 in single precision
-    - Added Shank function
+  - Added Shank function
-    - Added utilities for periodic calculations
+  - Added utilities for periodic calculations
-    - Added ~V_ne_psi_energy~
+  - Added ~V_ne_psi_energy~
-    - Added ~h_core_guess~ routine
+  - Added ~h_core_guess~ routine
-    - Fixed Laplacians in real space (indices)
+  - Fixed Laplacians in real space (indices)
-    - Added LIB file to add extra libs in plugin
+  - Added LIB file to add extra libs in plugin
-    - Using Intel IPP for sorting when using Intel compiler
+  - Using Intel IPP for sorting when using Intel compiler
-    - Removed parallelism in sorting
+  - Removed parallelism in sorting
-    - Compute banned_excitations from exchange integrals to accelerate with local MOs
+  - Compute banned_excitations from exchange integrals to accelerate with local MOs