search

LBNL-AMO-MCTDHF / V1

LBNL-AMO-MCTDHF v1.36! . . . . .
https://commons.lbl.gov/display/csd/LBNL-AMO-MCTDHF
Other
12 stars 3 forks source link

First stable release: v1.22 #33

Closed djhaxton closed 8 years ago

djhaxton commented 8 years ago

The first stable release of LBNL-AMO-MCTDHF should be v1.22.

https://github.com/LBNL-AMO-MCTDHF/V1/releases/tag/v1.22 https://github.com/LBNL-AMO-MCTDHF/EXAMPLES-DEPOT/releases/tag/v1.22

With this release, the OpenMP/MPI parallelization for atoms, diatoms, and polyatomic molecules is complete, for orbitals and A-vector both. Several other things have been ironed out including biorthogonalization and the calculation of excited states with improvedquad.ne.0. Partial photoionization results (action 17) are now correct because a bug has been fixed. The examples include one for H2 with nuclear motion, only three orbitals but including photoionization.

djhaxton commented 8 years ago

The first stable release of the code will not be v1.22. Please stay tuned for v1.23. Finishing touches are being put on the MPI for orbitals.