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8f89e3d239
* Documentation * Improved qp_set_frozen_core * Changed all ishft * New install script OK * Variable level shift in HF
45 lines
648 B
ReStructuredText
45 lines
648 B
ReStructuredText
.. _electrons:
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.. program:: electrons
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.. default-role:: option
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=========
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Electrons
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=========
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Describes the electrons. For the moment, only the number of alpha and beta electrons
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are provided by this module.
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Assumptions
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===========
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* `elec_num` >= 0
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* `elec_alpha_num` >= 0
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* `elec_beta_num` >= 0
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* `elec_alpha_num` >= `elec_beta_num`
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EZFIO parameters
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----------------
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.. option:: elec_alpha_num
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Numbers of electrons alpha ("up")
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.. option:: elec_beta_num
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Numbers of electrons beta ("down")
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.. option:: elec_num
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Numbers total of electrons (alpha + beta)
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Default: = electrons.elec_alpha_num + electrons.elec_beta_num
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