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#1 2018-11-05 02:08:55
- zorkov
- Member
- Registered: 2016-06-04
- Posts: 3
bug in asc2job and job2asc
Hi,
In both asc2job.f and job2asc.f in Tools/job2asc/, it's found that
nName=4*2*mxOrb
should be
nName=LENIN8*mxOrb
This error exists in all the molcas 8.x revisions, which may result in the number of configurations and number of roots being zero.
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#2 2018-11-05 10:50:09
- Ignacio
- Administrator
- From: Uppsala
- Registered: 2015-11-03
- Posts: 1,085
Re: bug in asc2job and job2asc
Thank you. Next time please use the "Issues" tab in https://gitlab.com/Molcas/OpenMolcas
Note that job2asc and asc2job are largely untested and unmaintained, and not guaranteed to work. If you want to extract information from RASSCF wavefunctions it's recommended to use the .rasscf.h5 files (you need to compile with HDF5 support).
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#3 2018-11-30 22:12:06
- valera
- Administrator
- Registered: 2015-11-03
- Posts: 129
Re: bug in asc2job and job2asc
zorkov,
thanks for spotting a bug. indeed, LEN of element INput size was extended from *4 as in old versions, but the tools were never updated. I'll fix it.
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