<![CDATA[Multiwfn forum / File .47 options]]> http://sobereva.com/wfnbbs/viewtopic.php?id=1859 Wed, 05 Aug 2026 07:08:41 +0000 FluxBB <![CDATA[Re: File .47 options]]> http://sobereva.com/wfnbbs/viewtopic.php?pid=5788#p5788 Multiwfn exports .47 file with E15.7 format and lower-triangular form for symmetric matrix. If you need to change the default behavior, please manually modify the source code. In fileIO.f90 you can find

call mat2arr(Sbas,halfmat,2)
write(ifileid,"(5E15.7)") halfmat(:)

You can modify the outputting format, and changing mat2arr(Sbas,halfmat,2) to mat2arr(Sbas,halfmat,3) will export overlap matrix (Sbas) in upper-triangular form.

]]> Wed, 05 Aug 2026 07:08:41 +0000 http://sobereva.com/wfnbbs/viewtopic.php?pid=5788#p5788 <![CDATA[File .47 options]]> http://sobereva.com/wfnbbs/viewtopic.php?pid=5785#p5785 Does Multiwfn .47 export offer an "upper-triangular" and/or a high-precision/formatted output option?

]]> Mon, 03 Aug 2026 00:29:33 +0000 http://sobereva.com/wfnbbs/viewtopic.php?pid=5785#p5785