Search found 84 matches

by Katharina Doblhoff
Fri Nov 28, 2014 1:59 pm
Forum: The CASINO program
Topic: scaling of casino
Replies: 4
Views: 4924

scaling of casino

I am wondering how runtime is influenced by a.) the blip multiplicity and b.) the parameters in the Jastrow: I expect that that the answer to a.) is: runtime is independent of blip multiplicity since each point in space is only contained in 3 B-splines (per dimension) independently of the multiplity...
by Katharina Doblhoff
Fri Nov 28, 2014 1:14 pm
Forum: The CASINO program
Topic: bwfn from pw-scf
Replies: 1
Views: 3697

Re: bwfn from pw-scf

I have figured some of the answers out myself: ad 1.) performing the numerical integral using the blip facility is numerically prohibitive for larger systems at the moment. ad 2.) these energies thus have to be pwfn kinetic energies and can therefore be compared with the vmc kinetic enegies for peri...
by Katharina Doblhoff
Wed Nov 26, 2014 10:21 am
Forum: The CASINO program
Topic: varmin_linjas stops execution
Replies: 1
Views: 3274

varmin_linjas stops execution

Hi, I just tried to run varmin_linjas with a large expansion in u (6 params), chi (6 params) and f(4x4 params) (discerning spin-same and spin-different coefficients). However, the program stops execution, without giving me any further information: Performing variance minimization using Varmin_linjas...
by Katharina Doblhoff
Wed Nov 19, 2014 11:38 am
Forum: The CASINO program
Topic: bwfn from pw-scf
Replies: 1
Views: 3697

bwfn from pw-scf

I am generating bwnf.data.b1 files directly from pw-scf (using pw.x -pw2casino and having a pw2casino.dat file). And have several questions concerning this: 1.) I need to make sure my blip conversion is converged and would thus like to perform kinetic energy tests. Is this possible or can I only per...