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bug report in DMFTwDFT/sources/src/read_inputs.F90 #6

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yuechm opened this issue Mar 10, 2022 · 0 comments
Closed

bug report in DMFTwDFT/sources/src/read_inputs.F90 #6

yuechm opened this issue Mar 10, 2022 · 0 comments

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@yuechm
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yuechm commented Mar 10, 2022 •
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In the line #333 of DMFTwDFT/sources/src/read_inputs.F90
You should use
Overlap=MATMUL(TRANSPOSE(CONJG(UNI_loc)),UNI_loc)
instead of
Overlap=MATMUL(UNI_loc,TRANSPOSE(CONJG(UNI_loc)))
to check the unitarity of matrix of a_matrix, Amn(k).

The bug is due to dimension mismatch between Overlap (dimension nwannnwann) and MATMUL(UNI_loc,TRANSPOSE(CONJG(UNI_loc))) (nband_maxnband_max).
@yuechm yuechm closed this as completed Mar 11, 2022
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