mirror of
https://github.com/LCPQ/quantum_package
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37 lines
552 B
ReStructuredText
37 lines
552 B
ReStructuredText
.. _scf:
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.. program:: scf
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===
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scf
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===
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output: hartree_fock.energy
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optional: mo_basis.mo_coef
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Calls:
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.. hlist::
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:columns: 3
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* :c:func:`create_guess`
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* :c:func:`orthonormalize_mos`
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* :c:func:`run`
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Touches:
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.. hlist::
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:columns: 3
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* :c:data:`fock_matrix_ao_alpha`
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* :c:data:`fock_matrix_ao_alpha`
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* :c:data:`fock_matrix_ao_alpha`
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* :c:data:`fock_matrix_ao_alpha`
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* :c:data:`mo_coef`
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* :c:data:`level_shift`
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* :c:data:`mo_coef`
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* :c:data:`mo_label`
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