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https://github.com/LCPQ/quantum_package
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8f89e3d239
* Documentation * Improved qp_set_frozen_core * Changed all ishft * New install script OK * Variable level shift in HF
51 lines
712 B
ReStructuredText
51 lines
712 B
ReStructuredText
.. _nuclei:
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.. program:: nuclei
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.. default-role:: option
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======
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Nuclei
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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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EZFIO parameters
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----------------
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.. option:: nucl_num
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Number of nuclei
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.. option:: nucl_label
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Nuclear labels
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.. option:: nucl_charge
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Nuclear charges
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.. option:: nucl_coord
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Nuclear coordinates in the format (:, {x,y,z})
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.. option:: disk_access_nuclear_repulsion
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Read/Write Nuclear Repulsion from/to disk [ Write | Read | None ]
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Default: None
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.. option:: nuclear_repulsion
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Nuclear repulsion (Computed automaticaly or Read in the |EZFIO|)
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