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.gitignore | ||
electrons.irp.f | ||
EZFIO.cfg | ||
NEEDED_CHILDREN_MODULES | ||
README.rst | ||
tree_dependency.png |
================ Electrons Module ================ Describes the electrons. For the moment, only the number of alpha and beta electrons are provided by this module. Assumptions =========== .. Do not edit this section. It was auto-generated from the .. NEEDED_MODULES_CHILDREN file by the `update_README.py` script. * ``elec_num`` >= 0 * ``elec_alpha_num`` >= 0 * ``elec_beta_num`` >= 0 * ``elec_alpha_num`` >= ``elec_beta_num`` Needed Modules ============== .. Do not edit this section It was auto-generated .. by the `update_README.py` script. .. image:: tree_dependency.png * `Ezfio_files <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files>`_ Needed Modules ============== .. Do not edit this section It was auto-generated .. by the `update_README.py` script. .. image:: tree_dependency.png * `Ezfio_files <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files>`_ Documentation ============= .. Do not edit this section It was auto-generated .. by the `update_README.py` script. `elec_alpha_num <http://github.com/LCPQ/quantum_package/tree/master/src/Electrons/ezfio_interface.irp.f#L28>`_ Numbers of electrons alpha ("up") `elec_beta_num <http://github.com/LCPQ/quantum_package/tree/master/src/Electrons/ezfio_interface.irp.f#L6>`_ Numbers of electrons beta ("down") `elec_num <http://github.com/LCPQ/quantum_package/tree/master/src/Electrons/electrons.irp.f#L1>`_ Numbers of alpha ("up") , beta ("down") and total electrons `elec_num_tab <http://github.com/LCPQ/quantum_package/tree/master/src/Electrons/electrons.irp.f#L2>`_ Numbers of alpha ("up") , beta ("down") and total electrons