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QuantumPackage/src/mo_basis
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Kevin Gasperich 4d9299ad7c testing for real kpts; not clean
2020-07-13 18:24:37 -05:00
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EZFIO.cfg modifications for kpts 2020-06-22 10:51:33 -05:00
mo_class.irp.f Compatibility with EZFIO v1.6.0 2019-10-24 21:41:54 +02:00
mos_cplx.irp.f modifications for kpts 2020-06-22 10:51:33 -05:00
mos_in_r.irp.f added some functions in on_top_from_ueg.irp.f 2020-04-14 17:45:01 +02:00
mos.irp.f cleaner k-point orbital indexing 2020-07-13 10:52:09 -05:00
NEED Added imaginary EZFIO arrays for one-e 2019-12-02 18:18:30 +01:00
README.rst Initial commit 2019-01-25 11:39:31 +01:00
utils_cplx.irp.f testing for real kpts; not clean 2020-07-13 18:24:37 -05:00
utils.irp.f fixed array assignment for complex nos 2020-04-07 13:26:15 -05:00

README.rst 

========
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.