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ASSUMPTIONS.rst | ||
cholesky_mo.irp.f | ||
Makefile | ||
mo_overlap.irp.f | ||
mos.ezfio_config | ||
mos.irp.f | ||
NEEDED_CHILDREN_MODULES | ||
README.rst | ||
tree_dependancy.png | ||
utils.irp.f |
========== 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 file. ASSUMPTONS ========== * The AO basis functions are normalized. Needed Modules ============== .. Do not edit this section. It was auto-generated from the .. NEEDED_MODULES file. .. image:: tree_dependancy.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 .. NEEDED_MODULES file. `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 `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_overlap <http://github.com/LCPQ/quantum_package/tree/master/src/MOs/mo_overlap.irp.f#L2>`_ Undocumented `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 `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_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_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_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. `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_sort_by_observable <http://github.com/LCPQ/quantum_package/tree/master/src/MOs/utils.irp.f#L144>`_ Undocumented `save_mos <http://github.com/LCPQ/quantum_package/tree/master/src/MOs/utils.irp.f#L1>`_ Undocumented