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aoterodelaroza / critic2

Analysis of quantum chemical interactions in molecules and solids.
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error reading STO molden files #60

Closed masterofamn2 closed 1 year ago

masterofamn2 commented 1 year ago

Hi,

I just want to report a small bug(?) in the current GIT version of critic2:

When trying to load a molden STO-type file, critic2 always stops with error Error reading file because in line 1869 of wfn_private@proc.F90 the errmsg is once set per default as it seems to the above message but never re-set to "" before returning to the call fromfieldmod@proc in line 2282.

(This happened when using a molden file generated from an ADF wave function.)

aoterodelaroza commented 1 year ago

Hi @masterofamn2 : it's possible something has changed in the ADF generation routines or last time I coded it I didn't consider all the format options for the file. MOLDEN-style files have n different and incompatible formats, unfortunately. Would you be able to send me the file so I can take a look?

masterofamn2 commented 1 year ago

Yes, shure - I'll send the file via mail.

aoterodelaroza commented 1 year ago

Ah, sorry, I got it a few days ago but it went right into the SPAM folder for some reason. I'll take a look in the next few days. Thanks!

aoterodelaroza commented 1 year ago

The problem was a bug: the STO file was correctly read but the reading routine returned with a non-zero error message after I changed the error message handling facilities for the GUI. I've just pushed the fix to the repo and it should be solved now:

molecule test.molden
load test.molden
meshtype becke good
molcalc

gives:

+ Field integral = 12.00000430

Can you please git pull and check?

masterofamn2 commented 1 year ago

Can you please git pull and check?

I tested the new version from git and it works. Thanks for fix!