9
1
mirror of https://github.com/QuantumPackage/qp2.git synced 2024-06-16 01:25:18 +02:00
qp2/src/mo_basis
2024-04-05 14:25:32 +02:00
..
EZFIO.cfg Add mo_symmetry 2024-02-23 13:08:02 +01:00
mo_class.irp.f Removed IO READ messages 2023-03-21 15:41:29 +01:00
mos_aux.irp.f jast 201 added 2023-05-06 18:25:06 +02:00
mos_in_r.irp.f added dav_dressed_ext_rout.irp.f 2021-09-28 00:30:10 +02:00
mos.irp.f Symmetry 2020-11-11 15:51:19 +01:00
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.irp.f Fix underflow in EZFIO 2024-04-05 14:25:32 +02:00

========
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.