mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-08-29 04:12:00 +02:00
Release notes
This commit is contained in:
parent
65e124380a
commit
49a43be70b
@ -29,6 +29,7 @@
|
||||
- Disk-based Davidson when too much memory is required
|
||||
- Fixed bug in DIIS
|
||||
- Fixed bug in molden (Au -> Angs)
|
||||
- Fixed bug with non-contiguous MOs in active space and deleter MOs
|
||||
|
||||
*** User interface
|
||||
|
||||
@ -54,6 +55,8 @@
|
||||
- Added keyword ~save_wf_after_selection~
|
||||
- Added a ~restore_symm~ flag to enforce the restoration of
|
||||
symmetry in matrices
|
||||
- qp_export_as_tgz exports also plugin codes
|
||||
- Added a basis module containing basis set information
|
||||
|
||||
*** Code
|
||||
|
||||
@ -78,6 +81,8 @@
|
||||
- Added ~h_core_guess~ routine
|
||||
- Fixed Laplacians in real space (indices)
|
||||
- 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
|
||||
banned_excitations
|
||||
|
Loading…
Reference in New Issue
Block a user