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Code Releases Activity

Release notes

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Anthony Scemama 2021-06-01 11:37:34 +02:00
parent 65e124380a
commit 49a43be70b
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@ -29,6 +29,7 @@
- Disk-based Davidson when too much memory is required - Disk-based Davidson when too much memory is required
- Fixed bug in DIIS - Fixed bug in DIIS
- Fixed bug in molden (Au -> Angs) - Fixed bug in molden (Au -> Angs)
- Fixed bug with non-contiguous MOs in active space and deleter MOs
*** User interface *** User interface
@ -54,6 +55,8 @@
- 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
- Added a basis module containing basis set information
*** Code *** Code
@ -78,6 +81,8 @@
- 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
- Removed parallelism in sorting
ao_one_e_integral_zero ao_one_e_integral_zero
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