Added comments to mrsfcbc, mrsfmntoia; replaced cycles with DGEMM #108
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Alireza-Lashkaripour
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Alireza-Lashkaripour
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Oct 19, 2025
foxtran
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| 0.0_dp, tmp(:,1), nbf) | ||
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| ! Step 2: Outer product to form AO-basis matrix | ||
| ! P^bo1v_(mu,nu) += C^alpha_(mu,HOMO-1) * tmp_nu | ||
| call dgemm('n', 't', nbf, nbf, 1, & | ||
| 1.0_dp, va(:,lr1:lr1), nbf, & | ||
| tmp(:,1:1), nbf, & |
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Difference between tmp(:,1) and tmp(:,1:1) that, in the first case, it produces 1D array as actual argument and, in the second case, it produces 2D array as actual argument. So, does it make sense here to have A:A labelling like 1:1 or lr1:lr1?
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NO, it doesn't. Just to clarify, the same slice is used in any case (lr1 or lr1:lr1).
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