Response vector not found on file RSPVEC - SOCs calculations

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peppelicari
Posts: 23
Joined: 05 Feb 2016, 16:26
First name(s): Giuseppe
Last name(s): Licari
Affiliation: University of Geneva
Country: Switzerland

Re: Response vector not found on file RSPVEC - SOCs calculat

Post by peppelicari » 05 Mar 2016, 12:03

Thanks Pete, I hope this can be solve easily and I'm looking forward for news.
Meanwhile, I will try to make the calculation without symmetry, it should work and at least I can have some initial results.

Have a nice weekend!
Regards,
Giuseppe

taylor
Posts: 532
Joined: 15 Oct 2013, 05:37
First name(s): Peter
Middle name(s): Robert
Last name(s): Taylor
Affiliation: Tianjin University
Country: China

Re: Response vector not found on file RSPVEC - SOCs calculat

Post by taylor » 05 Mar 2016, 12:06

Just quickly, though, before I post a bug report, did you apply the patch that Olav Vahtras posted?

Best regards
Pete

peppelicari
Posts: 23
Joined: 05 Feb 2016, 16:26
First name(s): Giuseppe
Last name(s): Licari
Affiliation: University of Geneva
Country: Switzerland

Re: Response vector not found on file RSPVEC - SOCs calculat

Post by peppelicari » 05 Mar 2016, 12:10

No I didn't, because when I asked in the previous message I did not have the suggestion to do so. Should I? Is this patch included maybe in Dalton 2016 (I'm using Dalton 2015 for now)?

Regards,
Giuseppe

taylor
Posts: 532
Joined: 15 Oct 2013, 05:37
First name(s): Peter
Middle name(s): Robert
Last name(s): Taylor
Affiliation: Tianjin University
Country: China

Re: Response vector not found on file RSPVEC - SOCs calculat

Post by taylor » 05 Mar 2016, 12:18

I don't have 2016 here so I can't check, but I would go ahead and patch 2015. It is only one file that is altered and if you keep a copy of that one file you can always go back to your current version.

Best regards
Pete
P.S. I am not optimistic but worth a try: that unpatched code is the same in 2011 and 2014...

peppelicari
Posts: 23
Joined: 05 Feb 2016, 16:26
First name(s): Giuseppe
Last name(s): Licari
Affiliation: University of Geneva
Country: Switzerland

Re: Response vector not found on file RSPVEC - SOCs calculat

Post by peppelicari » 05 Mar 2016, 18:22

I will try to patch the 2015 version, but this will be on Monday, I have no root access to the cluster, I need to ask to the responsible.

Meanwhile, what about the question concerning the "total SOC"? If for example I get x-component of SOC = 50 cm-1, y-component of SOC = 100 cm-1 and z-component of SOC = 0 cm-1 for the same two states (namely S1 and T0) should I just sum them up to get 150 cm-1 or make the vectorial sum (sqrt(x-soc^2 + y-soc^2)) to get 112 cm-1?

I appreciate all your help and wish you the best Saturday night.
Regards,
Giuseppe

taylor
Posts: 532
Joined: 15 Oct 2013, 05:37
First name(s): Peter
Middle name(s): Robert
Last name(s): Taylor
Affiliation: Tianjin University
Country: China

Re: Response vector not found on file RSPVEC - SOCs calculat

Post by taylor » 05 Mar 2016, 22:04

Sorry, meant to add that in my earlier message. You should use a vector 2-norm to get the "total" SOC: sqrt(xval^2 + yval^2 + zval^2).

Best regards
Pete

peppelicari
Posts: 23
Joined: 05 Feb 2016, 16:26
First name(s): Giuseppe
Last name(s): Licari
Affiliation: University of Geneva
Country: Switzerland

Re: Response vector not found on file RSPVEC - SOCs calculat

Post by peppelicari » 07 Mar 2016, 18:19

Dear all,
I looked at the "hyping.F" file in my installation (Dalton 2015.1) and the previously mentioned patch is already installed there, I guess the developers introduced this modification going from the 2013 to the 2015 version. So the problem is not solved by this patch, the bug is still there. I'm waiting then for some solution (if there is one) to this issue. I don't know whether I should post this in the Bug Report section. Does it change some procedure? What's your advise?

Thank you and have a nice evening!
Regards,
Giuseppe

olav
Posts: 143
Joined: 28 Aug 2013, 06:20
First name(s): Olav
Last name(s): Vahtras

Re: Response vector not found on file RSPVEC - SOCs calculat

Post by olav » 08 Mar 2016, 19:09

Dear Giuseppe,
We put this case in the Dalton issue tracking system.

Regards,
Olav

olav
Posts: 143
Joined: 28 Aug 2013, 06:20
First name(s): Olav
Last name(s): Vahtras

Re: Response vector not found on file RSPVEC - SOCs calculat

Post by olav » 11 Apr 2016, 19:46

Dear Giueppse,
If you have the Dalton2016 source change the following line (1473) in DALTON/rsp/hypinp.F

- IF (DOESA .OR. EXMTES) THEN
+ IF (DOESA .OR. EXMTES .OR. ISPINB.NE.ISPINC) THEN

This should solve the problem of missing response vectors

Regards,
Olav

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