Search found 53 matches

by Pablo_Lopez_Rios
Fri Nov 10, 2017 4:43 pm
Forum: The CASINO program
Topic: gjastrow and cutoffs
Replies: 5
Views: 35756

Re: gjastrow and cutoffs

Hi Katharina, One of the underlying ideas of the gjastrow implementation are that basis functions can be shared across terms, e.g., when the code evaluates an e-e, an e-n, and an e-e-n term, the required powers of rij and riI are evaluated only once. Therefore it is not straightforward to determine ...
by Pablo_Lopez_Rios
Fri Nov 10, 2017 2:25 pm
Forum: The CASINO program
Topic: gjastrow and cutoffs
Replies: 5
Views: 35756

Re: gjastrow and cutoffs

Hi Katharina, The value of the cutoff function is indeed checked before performing the product. A bit above the line you quote there is: if(ii==jj.or..not.nzeecut1(jj))cycle where "nzeecut" means "non-zero electron-electron cutoff". The handling of the cutoff functions, including...
by Pablo_Lopez_Rios
Fri Nov 10, 2017 9:49 am
Forum: The CASINO program
Topic: orbital optimization doesn't find config data
Replies: 4
Views: 31324

Re: orbital optimization doesn't find config data

Hi Vladimir, Yes, emin should be able to optimise these parameters (and any parameters you throw at it), and you can indeed delete the "GAUSSIAN EXPONENTS" and "CONTRACTION COEFFICIENTS" sub-blocks and just leave "GAUSSIAN MO COEFFICIENTS" if that is all you want to opt...
by Pablo_Lopez_Rios
Thu Nov 09, 2017 6:37 pm
Forum: The CASINO program
Topic: orbital optimization doesn't find config data
Replies: 4
Views: 31324

Re: orbital optimization doesn't find config data

Hi Vladimir,

By inspection of the source, I would suggest replacing "PRIMITIVE CORRECTIONS" with "CONTRACTION COEFFICIENTS".

Best,
Pablo
by Pablo_Lopez_Rios
Thu Nov 02, 2017 3:54 pm
Forum: The CASINO program
Topic: memory requirements in dmc
Replies: 7
Views: 45349

Re: memory requirements in dmc

Hi Katharina, The main difference between VMC and DMC in this regard is that each MPI process deals with a single walker in VMC, whereas in DMC there are on average P / Nproc configurations per process (where P is the target population). The memory use per configuration is O(N^2), which in your case...
by Pablo_Lopez_Rios
Fri Oct 06, 2017 7:42 am
Forum: The CASINO program
Topic: Too many tokens supplied. Please increase the mdet_max_mods
Replies: 2
Views: 27179

Re: Too many tokens supplied. Please increase the mdet_max_m

Hi,
Pablo_Lopez_Rios wrote:When I find time I will rewrite the relevant bit of code so that we use dynamic allocation in the MDET parser.
This rewrite is now in CASINO as of v2.13.650; this error should not appear again.

Best,
Pablo
by Pablo_Lopez_Rios
Wed Sep 13, 2017 5:08 pm
Forum: The CASINO program
Topic: Optimization problem of the AE CUTOFFS
Replies: 8
Views: 41774

Re: Optimization problem of the AE CUTOFFS

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 ...
by Pablo_Lopez_Rios
Tue Sep 12, 2017 5:18 pm
Forum: The CASINO program
Topic: Optimization problem of the AE CUTOFFS
Replies: 8
Views: 41774

Re: Optimization problem of the AE CUTOFFS

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: START AE CUTOFFS Nucleus ; Set ; Cutoff length ; Optimizable (0=NO; 1=YES) ...
by Pablo_Lopez_Rios
Tue Sep 12, 2017 2:43 pm
Forum: The CASINO program
Topic: Optimization problem of the AE CUTOFFS
Replies: 8
Views: 41774

Re: Optimization problem of the AE CUTOFFS

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
by Pablo_Lopez_Rios
Thu Sep 07, 2017 2:09 pm
Forum: The CASINO program
Topic: Changing decorr length in vmc for varmin_linjas and emin?!
Replies: 19
Views: 87091

Re: Changing decorr length in vmc for varmin_linjas and emin

Hi Katharina, Do the cut-off lengths change significantly in the first emin cycle? Are you using the same number of processes for your varmin_linjas and emin runs? Correlation lengths are calculated directly from the local energy sample; I doubt a bug could account for a jump in correlation times wi...