Optimization problem of the AE CUTOFFS

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Optimization problem of the AE CUTOFFS

Postby Braulio_Brito » Tue Sep 12, 2017 2:09 pm

I am facing an optimization problem of the AE CUTOFFS (They are not being optmized) using the CASINO version 2.13.584. I have been previously working with the version 2.12.1 which works properly. Can anyone help me with this?
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Re: Optimization problem of the AE CUTOFFS

Postby Pablo_Lopez_Rios » Tue Sep 12, 2017 2:43 pm

Hi Braulio,

If I understand correctly you are trying to optimize the backflow AE cutoffs but their values do not change. Could you post your input / correlation.data / out files to see if there are any obvious problems?

Best,
Pablo
Hey there! I am using CASINO.
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Re: Optimization problem of the AE CUTOFFS

Postby Braulio_Brito » Tue Sep 12, 2017 4:52 pm

Hi Pablo,

The files asked are attached.

Best regards,

Braulio Gabriel.
Attachments
ProblemCasino.tar.gz
(246.22 KiB) Downloaded 24 times
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Re: Optimization problem of the AE CUTOFFS

Postby Pablo_Lopez_Rios » Tue Sep 12, 2017 5:18 pm

Hi Braulio,

For some reason the AE cutoffs are being initialized to 1.1E-8 a.u., which is essentially impossible to optimize. Add the following to your initial correlation.data just before the "END BACKFLOW" label:

Code: Select all
 START AE CUTOFFS
 Nucleus ; Set ; Cutoff length     ;  Optimizable (0=NO; 1=YES)
  1         1         1.d0                         1
  2         1         1.d0                         1
  3         1         1.d0                         1
 END AE CUTOFFS


which will not only set the cutoffs to reasonable initial values but will also use the same L_AE for the three nuclei in your system.

I will look into why the code came up with such poor initial guesses for the cutoffs.

Hope this helps,
Pablo
Hey there! I am using CASINO.
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Re: Optimization problem of the AE CUTOFFS

Postby Braulio_Brito » Wed Sep 13, 2017 4:47 pm

Thank you Pablo. I'll do some testing.
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Re: Optimization problem of the AE CUTOFFS

Postby Braulio_Brito » Wed Sep 13, 2017 4:57 pm

I found something different in the optimized coefficients of the AE CUTOFFS. They have the same values.

START AE CUTOFFS
Nucleus ; Set ; Cutoff length ; Optimizable (0=NO; 1=YES)
1 1 0.878846061910215 1
2 1 0.878846061910215 1
3 1 0.878846061910215 1
END AE CUTOFFS
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Re: Optimization problem of the AE CUTOFFS

Postby Pablo_Lopez_Rios » Wed Sep 13, 2017 5:08 pm

Hi Braulio,

Yes, I mentioned this in my previous post - the label "1" in the specification of the AE CUTOFFS forces them to be the same, so there are two fewer parameters to worry about. In your correlation.data file you force the parameters in the MU and PHI backflow terms to be the same for the three atoms in your system (by the specification of "Atoms in this set: 1 2 3"), so it makes sense for the AE CUTOFFS to be forced to be equal too.

In any case, if this is not what you want you can just set a different label for each cutoff:

Code: Select all
 START AE CUTOFFS
 Nucleus ; Set ; Cutoff length     ;  Optimizable (0=NO; 1=YES)
  1         1         1.d0                         1
  2         2         1.d0                         1
  3         3         1.d0                         1
 END AE CUTOFFS


Best,
Pablo
Hey there! I am using CASINO.
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Re: Optimization problem of the AE CUTOFFS

Postby Braulio_Brito » Wed Sep 13, 2017 5:12 pm

Thanks Pablo for the explanation.
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