2014-04-03 16:23:27 +02:00
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=============
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Nuclei Module
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=============
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2014-04-10 22:41:04 +02:00
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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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2014-04-03 16:23:27 +02:00
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Needed Modules
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2014-04-04 00:41:43 +02:00
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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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2014-04-03 16:23:27 +02:00
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2014-04-04 00:47:13 +02:00
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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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2014-04-11 01:53:15 +02:00
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* `Output <http://github.com/LCPQ/quantum_package/tree/master/src/Output>`_
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2014-04-03 16:23:27 +02:00
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2014-05-13 13:57:58 +02:00
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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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`nucl_charge <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei/nuclei.irp.f#L/BEGIN_PROVIDER [ double precision, nucl_charge, (nucl_num) ]/;"
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>`_
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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#L/BEGIN_PROVIDER [ double precision, nucl_coord, (nucl_num_aligned,3) ]/;"
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>`_
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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#L/BEGIN_PROVIDER [ double precision, nucl_coord_transp, (3,nucl_num) ]/;"
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>`_
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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#L/&BEGIN_PROVIDER [ double precision, nucl_dist, (nucl_num_aligned,nucl_num) ]/;"
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>`_
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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#L/BEGIN_PROVIDER [ double precision, nucl_dist_2, (nucl_num_aligned,nucl_num) ]/;"
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>`_
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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#L/&BEGIN_PROVIDER [ double precision, nucl_dist_vec_x, (nucl_num_aligned,nucl_num) ]/;"
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>`_
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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#L/&BEGIN_PROVIDER [ double precision, nucl_dist_vec_y, (nucl_num_aligned,nucl_num) ]/;"
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>`_
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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#L/&BEGIN_PROVIDER [ double precision, nucl_dist_vec_z, (nucl_num_aligned,nucl_num) ]/;"
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>`_
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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#L/BEGIN_PROVIDER [ character*(32), nucl_label, (nucl_num) ]/;"
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>`_
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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#L/BEGIN_PROVIDER [ integer, nucl_num ]/;"
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>`_
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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#L/&BEGIN_PROVIDER [ integer, nucl_num_aligned ]/;"
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>`_
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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#L/BEGIN_PROVIDER [ double precision, nuclear_repulsion ]/;"
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>`_
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Nuclear repulsion energy
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