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Release notes
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.gitignore
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@ -5,7 +5,10 @@ build.ninja
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.ninja_deps
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.ninja_deps
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bin/
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bin/
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lib/
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lib/
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lib64/
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libexec/
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config/qp_create_ninja.pickle
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config/qp_create_ninja.pickle
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src/*/.gitignore
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src/*/.gitignore
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ezfio_interface.irp.f
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ezfio_interface.irp.f
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share
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share
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*.swp
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@ -1,5 +1,23 @@
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#+TITLE: Quantum Package Release notes
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#+TITLE: Quantum Package Release notes
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* Version 2.3
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** Changes
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*** TODO: take from dev
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- [ ] Added GTOs with complex exponent
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- [ ] Added many types of integrals
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- Updated version of f77-zmq
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- Added transcorrelated SCF
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- Added transcorrelated CIPSI
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- Started to introduce shells in AOs
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- Added ECMD UEG functional
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- Introduced DFT-based basis set correction
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- General davidson algorithm
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- Updated OCaml for 4.13
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*** Done
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* Version 2.2
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* Version 2.2
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** Changes
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** Changes
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@ -32,9 +50,8 @@
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- Fixed bug with non-contiguous MOs in active space and deleter MOs
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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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- Complete network-free installation
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- Fixed bug in selection when computing full PT2
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- Fixed bug in selection when computing full PT2
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- Updated version of f77-zmq
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*** User interface
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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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- Added ~qp_basis~ script to install a basis set from the ~bse~
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command-line tool
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command-line tool
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@ -62,7 +79,7 @@
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- Added a basis module containing basis set information
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- Added a basis module containing basis set information
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- Added qp_run truncate_wf
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- Added qp_run truncate_wf
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*** Code
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** Code
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- Many bug fixes
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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 electron-nucleus from ~e_n~ to ~n_e~ in names of variables
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