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22 lines
550 B
ReStructuredText
22 lines
550 B
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==================
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mo_two_e_ints
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==================
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Here, all two-electron integrals (:math:`1/r_{12}`) are computed.
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As they have 4 indices and many are zero, they are stored in a map, as defined
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in :file:`Utils/map_module.f90`.
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To fetch an |AO| integral, use the
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`get_ao_two_e_integral(i,j,k,l,ao_integrals_map)` function, and
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to fetch an |MO| integral, use
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`get_two_e_integral(i,j,k,l,mo_integrals_map)` or
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`mo_two_e_integral(i,j,k,l)`.
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The conventions are:
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* For |AO| integrals : (ik|jl) = (11|22)
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* For |MO| integrals : <ij|kl> = <12|12>
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