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78 lines
2.9 KiB
ReStructuredText
78 lines
2.9 KiB
ReStructuredText
==========
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MOs Module
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==========
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Molecular orbitals are expressed as
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.. math::
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\phi_k({\bf r}) = \sum_i C_{ik} \chi_k({\bf r})
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The current set of molecular orbitals has a label ``mo_label``.
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When the orbitals are modified, the label should also be updated to keep
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everything consistent.
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When saving the MOs, the ``mo_basis`` directory of the EZFIO file is copied
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in the ``save`` directory, named by the current ``mo_label``. All this is
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done with the script named ``save_current_mos.sh`` in the ``scripts`` directory.
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Needed Modules
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==============
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.. Do not edit this section. It was auto-generated from the
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.. NEEDED_MODULES file.
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* `AOs <http://github.com/LCPQ/quantum_package/tree/master/src/AOs>`_
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* `Ezfio_files <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files>`_
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* `Nuclei <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei>`_
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* `Output <http://github.com/LCPQ/quantum_package/tree/master/src/Output>`_
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* `Utils <http://github.com/LCPQ/quantum_package/tree/master/src/Utils>`_
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* `Electrons <http://github.com/LCPQ/quantum_package/tree/master/src/Electrons>`_
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Documentation
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=============
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.. Do not edit this section. It was auto-generated from the
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.. NEEDED_MODULES file.
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`cholesky_mo <http://github.com/LCPQ/quantum_package/tree/master/src/MOs/cholesky_mo.irp.f#L1>`_
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Cholesky decomposition of AO Density matrix to
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generate MOs
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`mo_density_matrix <http://github.com/LCPQ/quantum_package/tree/master/src/MOs/cholesky_mo.irp.f#L44>`_
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Density matrix in MO basis
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`mo_density_matrix_virtual <http://github.com/LCPQ/quantum_package/tree/master/src/MOs/cholesky_mo.irp.f#L64>`_
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Density matrix in MO basis (virtual MOs)
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`mo_coef <http://github.com/LCPQ/quantum_package/tree/master/src/MOs/mos.irp.f#L22>`_
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Molecular orbital coefficients on AO basis set
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mo_coef(i,j) = coefficient of the ith ao on the jth mo
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mo_label : Label characterizing the MOS (local, canonical, natural, etc)
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`mo_coef_transp <http://github.com/LCPQ/quantum_package/tree/master/src/MOs/mos.irp.f#L60>`_
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Molecular orbital coefficients on AO basis set
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`mo_label <http://github.com/LCPQ/quantum_package/tree/master/src/MOs/mos.irp.f#L23>`_
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Molecular orbital coefficients on AO basis set
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mo_coef(i,j) = coefficient of the ith ao on the jth mo
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mo_label : Label characterizing the MOS (local, canonical, natural, etc)
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`mo_occ <http://github.com/LCPQ/quantum_package/tree/master/src/MOs/mos.irp.f#L78>`_
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MO occupation numbers
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`mo_tot_num <http://github.com/LCPQ/quantum_package/tree/master/src/MOs/mos.irp.f#L1>`_
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Total number of molecular orbitals and the size of the keys corresponding
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`mo_tot_num_align <http://github.com/LCPQ/quantum_package/tree/master/src/MOs/mos.irp.f#L12>`_
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Aligned variable for dimensioning of arrays
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`mo_as_eigvectors_of_mo_matrix <http://github.com/LCPQ/quantum_package/tree/master/src/MOs/utils.irp.f#L22>`_
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Undocumented
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`save_mos <http://github.com/LCPQ/quantum_package/tree/master/src/MOs/utils.irp.f#L1>`_
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Undocumented
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