Multiwfn forum
Multiwfn official website: http://sobereva.com/multiwfn. Multiwfn forum in Chinese: http://bbs.keinsci.com/wfn
You are not logged in.
- Topics: Active | Unanswered
Pages: 1
#1 2026-08-03 00:29:33
- jimkress
- Member
- Registered: 2018-03-19
- Posts: 15
File .47 options
Does Multiwfn .47 export offer an "upper-triangular" and/or a high-precision/formatted output option?
Offline
#2 2026-08-05 07:08:41
Re: File .47 options
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.
Offline
Pages: 1