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.. | ||
EZFIO.cfg | ||
mo_class.irp.f | ||
mos_in_r.irp.f | ||
mos.irp.f | ||
NEED | ||
README.rst | ||
utils.irp.f |
======== mo_basis ======== Molecular orbitals are expressed as .. math:: \phi_k({\bf r}) = \sum_i C_{ik} \chi_k({\bf r}) where :math:`\chi_k` are *normalized* atomic basis functions. The current set of |MOs| has a label `mo_label`. When the orbitals are modified, the label should also be updated to keep everything consistent. When saving the |MOs|, the :file:`mo_basis` directory of the |EZFIO| database is copied in the :file:`save` directory, named by the current `mo_label`. All this is done with the script named :file:`save_current_mos.sh` in the :file:`$QP_ROOT/scripts` directory.