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8f89e3d239
* Documentation * Improved qp_set_frozen_core * Changed all ishft * New install script OK * Variable level shift in HF
44 lines
686 B
ReStructuredText
44 lines
686 B
ReStructuredText
.. _ao_one_e_integrals:
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.. program:: ao_one_e_integrals
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.. default-role:: option
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==================
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AO_one_e_integrals
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==================
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All the one-electron integrals in the |AO| basis are here.
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EZFIO parameters
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----------------
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.. option:: integral_nuclear
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Nucleus-electron integrals in |AO| basis set
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.. option:: integral_kinetic
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Kinetic energy integrals in |AO| basis set
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.. option:: integral_pseudo
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Pseudopotential integrals in |AO| basis set
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.. option:: integral_overlap
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Overlap integrals in |AO| basis set
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.. option:: disk_access_ao_one_integrals
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Read/Write |AO| one-electron integrals from/to disk [ Write | Read | None ]
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Default: None
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