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8f89e3d239
* Documentation * Improved qp_set_frozen_core * Changed all ishft * New install script OK * Variable level shift in HF
81 lines
1.8 KiB
ReStructuredText
81 lines
1.8 KiB
ReStructuredText
.. _integrals_bielec:
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.. program:: integrals_bielec
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.. default-role:: option
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================
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Integrals_Bielec
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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_bielec_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_mo_bielec_integral(i,j,k,l,mo_integrals_map)` or
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`mo_bielec_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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EZFIO parameters
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----------------
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.. option:: disk_access_mo_integrals
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Read/Write |MO| integrals from/to disk [ Write | Read | None ]
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Default: None
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.. option:: disk_access_ao_integrals
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Read/Write |AO| integrals from/to disk [ Write | Read | None ]
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Default: None
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.. option:: ao_integrals_threshold
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If | (pq|rs) | < `ao_integrals_threshold` then (pq|rs) is zero
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Default: 1.e-15
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.. option:: mo_integrals_threshold
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If | <ij|kl> | < `mo_integrals_threshold` then <ij|kl> is zero
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Default: 1.e-15
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.. option:: no_vvvv_integrals
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If `True`, computes all integrals except for the integrals having 4 virtual indices
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Default: False
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.. option:: no_ivvv_integrals
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Can be switched on only if `no_vvvv_integrals` is `True`, then does not compute the integrals with 3 virtual indices and 1 belonging to the core inactive active orbitals
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Default: False
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.. option:: no_vvv_integrals
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Can be switched on only if `no_vvvv_integrals` is `True`, then does not compute the integrals with 3 virtual orbitals
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Default: False
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.. option:: do_direct_integrals
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Compute integrals on the fly (very slow, only for debugging)
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Default: False
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