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2cffbdcc9d
instead of real/imag parts read separately, use ezfio to read/write complex arrays with extra dimension of size 2 converter needs to be tested (might need to transpose some axes in arrays) converter has extra garbage that needs to be removed after testing |
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| .. | ||
| EZFIO.cfg | ||
| mo_class.irp.f | ||
| mos_complex.irp.f | ||
| mos_in_r.irp.f | ||
| mos.irp.f | ||
| NEED | ||
| README.rst | ||
| utils_complex.irp.f | ||
| 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.