mirror of
https://github.com/LCPQ/quantum_package
synced 2024-11-08 07:03:57 +01:00
135 lines
4.3 KiB
ReStructuredText
135 lines
4.3 KiB
ReStructuredText
==========
|
|
MOs Module
|
|
==========
|
|
|
|
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 set.
|
|
|
|
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.
|
|
|
|
Assumptions
|
|
===========
|
|
|
|
.. Do not edit this section. It was auto-generated from the
|
|
.. NEEDED_MODULES_CHILDREN file by the `update_README.py` script.
|
|
|
|
ASSUMPTONS
|
|
==========
|
|
|
|
* The AO basis functions are normalized.
|
|
|
|
|
|
Needed Modules
|
|
==============
|
|
|
|
.. Do not edit this section. It was auto-generated from the
|
|
.. by the `update_README.py` script.
|
|
|
|
.. image:: tree_dependency.png
|
|
|
|
* `AOs <http://github.com/LCPQ/quantum_package/tree/master/src/AOs>`_
|
|
* `Electrons <http://github.com/LCPQ/quantum_package/tree/master/src/Electrons>`_
|
|
|
|
Documentation
|
|
=============
|
|
|
|
.. Do not edit this section. It was auto-generated from the
|
|
.. by the `update_README.py` script.
|
|
|
|
`ao_to_mo <http://github.com/LCPQ/quantum_package/tree/master/src/MOs/mos.irp.f#L126>`_
|
|
Transform A from the AO basis to the MO basis
|
|
|
|
|
|
`cholesky_mo <http://github.com/LCPQ/quantum_package/tree/master/src/MOs/cholesky_mo.irp.f#L1>`_
|
|
Cholesky decomposition of AO Density matrix to
|
|
generate MOs
|
|
|
|
|
|
`mix_mo_jk <http://github.com/LCPQ/quantum_package/tree/master/src/MOs/mos.irp.f#L210>`_
|
|
subroutine that rotates the jth MO with the kth MO
|
|
to give two new MO's that are
|
|
'+' = 1/sqrt(2) (|j> + |k>)
|
|
'-' = 1/sqrt(2) (|j> - |k>)
|
|
by convention, the '+' MO is in the lower index (min(j,k))
|
|
by convention, the '-' MO is in the greater index (max(j,k))
|
|
|
|
|
|
`mo_as_eigvectors_of_mo_matrix <http://github.com/LCPQ/quantum_package/tree/master/src/MOs/utils.irp.f#L24>`_
|
|
Undocumented
|
|
|
|
|
|
`mo_as_eigvectors_of_mo_matrix_sort_by_observable <http://github.com/LCPQ/quantum_package/tree/master/src/MOs/utils.irp.f#L62>`_
|
|
Undocumented
|
|
|
|
|
|
`mo_coef <http://github.com/LCPQ/quantum_package/tree/master/src/MOs/mos.irp.f#L28>`_
|
|
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#L71>`_
|
|
Molecular orbital coefficients on AO basis set
|
|
|
|
|
|
`mo_density_matrix <http://github.com/LCPQ/quantum_package/tree/master/src/MOs/cholesky_mo.irp.f#L44>`_
|
|
Density matrix in MO basis
|
|
|
|
|
|
`mo_density_matrix_virtual <http://github.com/LCPQ/quantum_package/tree/master/src/MOs/cholesky_mo.irp.f#L64>`_
|
|
Density matrix in MO basis (virtual MOs)
|
|
|
|
|
|
`mo_label <http://github.com/LCPQ/quantum_package/tree/master/src/MOs/mos.irp.f#L29>`_
|
|
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_occ <http://github.com/LCPQ/quantum_package/tree/master/src/MOs/mos.irp.f#L102>`_
|
|
MO occupation numbers
|
|
|
|
|
|
`mo_overlap <http://github.com/LCPQ/quantum_package/tree/master/src/MOs/mo_overlap.irp.f#L2>`_
|
|
Undocumented
|
|
|
|
|
|
`mo_sort_by_observable <http://github.com/LCPQ/quantum_package/tree/master/src/MOs/utils.irp.f#L144>`_
|
|
Undocumented
|
|
|
|
|
|
`mo_to_ao <http://github.com/LCPQ/quantum_package/tree/master/src/MOs/mos.irp.f#L152>`_
|
|
Transform A from the MO basis to the AO basis
|
|
|
|
|
|
`mo_to_ao_no_overlap <http://github.com/LCPQ/quantum_package/tree/master/src/MOs/mos.irp.f#L184>`_
|
|
Transform A from the MO basis to the S^-1 AO basis
|
|
|
|
|
|
`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#L18>`_
|
|
Aligned variable for dimensioning of arrays
|
|
|
|
|
|
`s_mo_coef <http://github.com/LCPQ/quantum_package/tree/master/src/MOs/mos.irp.f#L89>`_
|
|
Product S.C where S is the overlap matrix in the AO basis and C the mo_coef matrix.
|
|
|
|
|
|
`save_mos <http://github.com/LCPQ/quantum_package/tree/master/src/MOs/utils.irp.f#L1>`_
|
|
Undocumented
|
|
|