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Release notes
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@ -29,6 +29,7 @@
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- Disk-based Davidson when too much memory is required
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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 DIIS
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- Fixed bug in molden (Au -> Angs)
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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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*** User interface
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*** User interface
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@ -54,6 +55,8 @@
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- Added keyword ~save_wf_after_selection~
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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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- Added a ~restore_symm~ flag to enforce the restoration of
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symmetry in matrices
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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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*** Code
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@ -78,6 +81,8 @@
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- Added ~h_core_guess~ routine
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- Added ~h_core_guess~ routine
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- Fixed Laplacians in real space (indices)
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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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- 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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ao_one_e_integral_zero
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ao_one_e_integral_zero
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banned_excitations
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banned_excitations
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