Merge changes from development repository #8
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The energies and occupations are not exported yet
Add molden export
BVector at the moment is simply Vector{Float64}
but later can be replaced e.g. by SVector{MAXBSIZE,Float64}
A new structure `MOs` for orbital coefficients is introduced.
QMTensors.SpinMatrix type is introduced for spin-aware quantities
CCSDT and DC-CCSDT closed-shell implementations generated with Quantwo
Introduce ODDict structure for ordered descriptive dictionaries. Move output routines to Outputs module to hide from JET.
Tests (julia 1.10 and 1.11) have shown that it's actually faster (and no problems with type stability)
Add profile/LocalPreferences.toml file to switch off the precompilation (copy this file to the root directory).
Release v0.13.0
dnkats
approved these changes
Jul 9, 2024
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This pull request merges changes from the private development repository and was automatically generated by GitHub Actions.