Moltra Scheme 6 + Int 32 comp energy issue

[Michael Chen]

Hi Dirac Experts,

I ran a calculation using the default Scheme 4 and also tried the Scheme 6 with HTSORT set to 1.

While comparing the results, it seems that there is a ~0.02 Hartree difference between these two calculations. I came across something similar being raised on Gitlab:
https://gitlab.com/dirac/dirac/-/work_items/153 

but I didn't see any resolutions yet. Should I just use scheme 4 or is there a fix for this?

Best,

Michael

[Visscher, L. (Luuk)]

Dear Michael,

Is likely a bug, but possibly different from the one listed in 153.  Can you make a comment in this issue and attach the precise output on gitlab?

We’re outphasing moltra and its variants and have limited manpower for bug fixing there. Best use scheme 4 in the meantime.

best regards,

Luuk

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