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77 lines
2.9 KiB
ReStructuredText
77 lines
2.9 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 from the
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.. NEEDED_MODULES file.
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* `Output <http://github.com/LCPQ/quantum_package/tree/master/src/Output>`_
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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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`element_name <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei/nuclei.irp.f#L215>`_
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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/nuclei.irp.f#L23>`_
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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#L55>`_
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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#L110>`_
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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#L129>`_
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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#L125>`_
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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#L126>`_
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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#L127>`_
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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#L128>`_
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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/nuclei.irp.f#L41>`_
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Nuclear labels
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`nucl_num <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei/nuclei.irp.f#L1>`_
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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#L2>`_
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Number of nuclei
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`nuclear_repulsion <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei/nuclei.irp.f#L187>`_
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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#L171>`_
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Centroid of the positive charges
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