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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: 558

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: 98

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.


The main reason of my preference with respect to operating systems: cp is two characters, but copy is four.

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