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Ergo version 3.8 release notes, 2019-06-17
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The following changes were made compared to the previous version:
- Implemented computation of many molecular orbitals around the
HOMO/LUMO gap during the recursive expansion. Orbitals are computed
without matrix diagonalization. The number of computed occupied and
unoccipied eigenvectors (orbitals) is defined by the input options
"scf.number_of_occupied_eigenvectors" and
"scf.number_of_unoccupied_eigenvectors". Eigenvectors are written to
a text file and in a file with a format compatible with the Gabedit
program.
- Bugfixes and code cleanup.
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