131 lines
4.4 KiB
ReStructuredText
131 lines
4.4 KiB
ReStructuredText
=============
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Nuclei Module
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=============
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This module contains data relative to the nuclei (coordinates, charge,
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nuclear repulsion energy, etc).
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The coordinates are expressed in atomic units.
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Needed Modules
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==============
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.. Do not edit this section It was auto-generated
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.. by the `update_README.py` script.
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.. image:: tree_dependency.png
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* `Ezfio_files <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files>`_
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* `Utils <http://github.com/LCPQ/quantum_package/tree/master/src/Utils>`_
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Needed Modules
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==============
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.. Do not edit this section It was auto-generated
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.. by the `update_README.py` script.
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.. image:: tree_dependency.png
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* `Ezfio_files <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files>`_
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* `Utils <http://github.com/LCPQ/quantum_package/tree/master/src/Utils>`_
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Documentation
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=============
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.. Do not edit this section It was auto-generated
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.. by the `update_README.py` script.
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`disk_access_nuclear_repulsion <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei/ezfio_interface.irp.f#L6>`_
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Read/Write Nuclear Repulsion from/to disk [ Write | Read | None ]
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`element_name <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei/nuclei.irp.f#L191>`_
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Array of the name of element, sorted by nuclear charge (integer)
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`nucl_charge <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei/ezfio_interface.irp.f#L44>`_
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Nuclear charges
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`nucl_coord <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei/nuclei.irp.f#L12>`_
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Nuclear coordinates in the format (:, {x,y,z})
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`nucl_coord_transp <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei/nuclei.irp.f#L67>`_
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Transposed array of nucl_coord
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`nucl_dist <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei/nuclei.irp.f#L86>`_
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nucl_dist : Nucleus-nucleus distances
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nucl_dist_2 : Nucleus-nucleus distances squared
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nucl_dist_vec : Nucleus-nucleus distances vectors
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`nucl_dist_2 <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei/nuclei.irp.f#L82>`_
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nucl_dist : Nucleus-nucleus distances
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nucl_dist_2 : Nucleus-nucleus distances squared
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nucl_dist_vec : Nucleus-nucleus distances vectors
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`nucl_dist_vec_x <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei/nuclei.irp.f#L83>`_
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nucl_dist : Nucleus-nucleus distances
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nucl_dist_2 : Nucleus-nucleus distances squared
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nucl_dist_vec : Nucleus-nucleus distances vectors
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`nucl_dist_vec_y <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei/nuclei.irp.f#L84>`_
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nucl_dist : Nucleus-nucleus distances
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nucl_dist_2 : Nucleus-nucleus distances squared
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nucl_dist_vec : Nucleus-nucleus distances vectors
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`nucl_dist_vec_z <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei/nuclei.irp.f#L85>`_
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nucl_dist : Nucleus-nucleus distances
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nucl_dist_2 : Nucleus-nucleus distances squared
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nucl_dist_vec : Nucleus-nucleus distances vectors
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`nucl_label <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei/ezfio_interface.irp.f#L64>`_
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Nuclear labels
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`nucl_num <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei/ezfio_interface.irp.f#L25>`_
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Number of nuclei
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`nucl_num_aligned <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei/nuclei.irp.f#L1>`_
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Number of nuclei algined
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`nuclear_repulsion <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei/nuclei.irp.f#L144>`_
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Nuclear repulsion energy
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`positive_charge_barycentre <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei/nuclei.irp.f#L128>`_
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Centroid of the positive charges
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`slater_bragg_radii <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei/atomic_radii.irp.f#L1>`_
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atomic radii in Angstrom defined in table I of JCP 41, 3199 (1964) Slater
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execpt for the Hydrogen atom where we took the value of Becke (1988, JCP)
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`slater_bragg_radii_per_atom <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei/atomic_radii.irp.f#L65>`_
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Undocumented
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`slater_bragg_radii_per_atom_ua <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei/atomic_radii.irp.f#L73>`_
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Undocumented
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`slater_bragg_radii_ua <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei/atomic_radii.irp.f#L57>`_
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Undocumented
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`slater_bragg_type_inter_distance <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei/atomic_radii.irp.f#L81>`_
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Undocumented
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`slater_bragg_type_inter_distance_ua <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei/atomic_radii.irp.f#L95>`_
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Undocumented
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