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38 lines
484 B
ReStructuredText
38 lines
484 B
ReStructuredText
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.. _rotate_mos:
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.. program:: rotate_mos
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==========
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rotate_mos
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==========
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Rotates molecular orbitals i and j by combining them as
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$1/\sqrt{2} ( \phi_i + \phi_j )$ and
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$1/\sqrt{2} ( \phi_i - \phi_j )$.
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Needs:
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.. hlist::
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:columns: 3
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* :c:data:`ao_num`
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* :c:data:`mo_num`
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* :c:data:`mo_coef`
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Calls:
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.. hlist::
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:columns: 3
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* :c:func:`save_mos`
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Touches:
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.. hlist::
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:columns: 3
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* :c:data:`mo_coef`
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