mirror of
https://github.com/LCPQ/quantum_package
synced 2024-06-24 06:02:17 +02:00
62 lines
2.3 KiB
ReStructuredText
62 lines
2.3 KiB
ReStructuredText
==========
|
|
MOs Module
|
|
==========
|
|
|
|
Molecular orbitals are expressed as
|
|
|
|
.. math::
|
|
|
|
\phi_k({\bf r}) = \sum_i C_{ik} \chi_k({\bf r})
|
|
|
|
The current set of molecular orbitals 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 ``mo_basis`` directory of the EZFIO file is copied
|
|
in the ``save`` directory, named by the current ``mo_label``. All this is
|
|
done with the script named ``save_current_mos.sh`` in the ``scripts`` directory.
|
|
|
|
Needed Modules
|
|
==============
|
|
|
|
.. Do not edit this section. It was auto-generated from the
|
|
.. NEEDED_MODULES file.
|
|
|
|
* `AOs <http://github.com/LCPQ/quantum_package/tree/master/src/AOs>`_
|
|
* `Ezfio_files <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files>`_
|
|
* `Nuclei <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei>`_
|
|
* `Output <http://github.com/LCPQ/quantum_package/tree/master/src/Output>`_
|
|
* `Utils <http://github.com/LCPQ/quantum_package/tree/master/src/Utils>`_
|
|
|
|
Documentation
|
|
=============
|
|
|
|
.. Do not edit this section. It was auto-generated from the
|
|
.. NEEDED_MODULES file.
|
|
|
|
`mo_coef <http://github.com/LCPQ/quantum_package/tree/master/src/MOs/mos.irp.f#L22>`_
|
|
Molecular orbital coefficients on AO basis set
|
|
mo_coef(i,j) = coefficient of the ith ao on the jth mo
|
|
mo_label : Label characterizing the MOS (local, canonical, natural, etc)
|
|
|
|
`mo_coef_transp <http://github.com/LCPQ/quantum_package/tree/master/src/MOs/mos.irp.f#L61>`_
|
|
Molecular orbital coefficients on AO basis set
|
|
|
|
`mo_label <http://github.com/LCPQ/quantum_package/tree/master/src/MOs/mos.irp.f#L23>`_
|
|
Molecular orbital coefficients on AO basis set
|
|
mo_coef(i,j) = coefficient of the ith ao on the jth mo
|
|
mo_label : Label characterizing the MOS (local, canonical, natural, etc)
|
|
|
|
`mo_tot_num <http://github.com/LCPQ/quantum_package/tree/master/src/MOs/mos.irp.f#L1>`_
|
|
Total number of molecular orbitals and the size of the keys corresponding
|
|
|
|
`mo_tot_num_align <http://github.com/LCPQ/quantum_package/tree/master/src/MOs/mos.irp.f#L12>`_
|
|
Aligned variable for dimensioning of arrays
|
|
|
|
`mo_as_eigvectors_of_mo_matrix <http://github.com/LCPQ/quantum_package/tree/master/src/MOs/utils.irp.f#L21>`_
|
|
None
|
|
`save_mos <http://github.com/LCPQ/quantum_package/tree/master/src/MOs/utils.irp.f#L1>`_
|
|
None
|
|
|
|
|