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8f89e3d239
* Documentation * Improved qp_set_frozen_core * Changed all ishft * New install script OK * Variable level shift in HF
66 lines
1.1 KiB
ReStructuredText
66 lines
1.1 KiB
ReStructuredText
.. _mo_basis:
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.. program:: mo_basis
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.. default-role:: option
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========
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MO_Basis
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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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where :math:`\chi_k` are *normalized* atomic basis functions.
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The current set of |MOs| 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 :file:`mo_basis` directory of the |EZFIO| database
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is copied in the :file:`save` directory, named by the current `mo_label`. All
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this is done with the script named :file:`save_current_mos.sh` in the
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:file:`$QP_ROOT/scripts` directory.
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EZFIO parameters
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----------------
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.. option:: mo_tot_num
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Total number of |MOs|
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.. option:: mo_coef
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Coefficient of the i-th |AO| on the j-th |MO|
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.. option:: mo_label
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Label characterizing the MOS (Local, Canonical, Natural, *etc*)
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.. option:: mo_occ
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|MO| occupation numbers
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.. option:: mo_class
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[ Core | Inactive | Active | Virtual | Deleted ], as defined by :ref:`qp_set_mo_class`
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.. option:: ao_md5
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MD5 checksum characterizing the |AO| basis set.
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