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Kevin Gasperich 2020-01-29 11:55:32 -06:00
parent afdad3cdf9
commit 1f353e6ca0
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src/utils_periodic/qp2-pbc-diff.txt
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@ -212,6 +212,14 @@ src/mo_one_e_ints/mo_overlap.irp.f
src/mo_one_e_ints/pot_mo_ints.irp.f
src/mo_one_e_ints/pot_mo_pseudo_ints.irp.f
TODO: decide how to handle these providers
for periodic AOs, we always read (can't compute)
for MOs, we can either read from disk or transform from AOs
simplest way might be to link all three providers (integrals{,_imag,_complex})
if (.not.is_periodic), just ignore imag and complex arrays?
if (is_periodic)
either read real/imag from disk and combine to form complex
or transform complex MO ints from complex AO ints and also assign real/imag parts to separate arrays?