The CASINO forum

Hi Ryan, I believe that what you say is not necessarily true, since there are other flags that are only true in the first cycle and only true if the parameters in the jastrow are not present (the not_empty_jastrow and the use_jastrow). opt_cycle=1, on the other hand, would be there in any run, indep...

Hi Ryan! Thanks! Good to know that we have the same opinion here. Somebody must at some point have had a good reason for resetting the default value in L661. The corper_default _vmc is a parameter and is thus fixed. For sure there was a purpose behind freeing corper_default_opt. However, except for ...

To be honest: I would call a behaviour of a code that disregards my input a bug. It clearly does affect the calculations, since numbers and runtimes change! Unfortunately, so far, I could not hunt the bug down. Clearly, the difference between the two runs is solely the fact that the optimizable para...

Dear Ryan, Without looking into the code, I am pretty sure I know what you are talking about. But shouldn't that if statement only change anything if the vmc_nconfig_wrote is different in the two runs (which it is not - at least not in my example input files and the ones I used when I noticed the be...

Dear Pablo, dear Ryan, @Ryan: So you could reproduce the problem? What did you do differently beforehand, when you couldnot reproduce it? That might give a hint on what is happening. @ Pablo: I fixed the cutoff-lengths - so they do not change at all. I also use identical submit scripts to start the ...

Dear Ryan! Thank you for looking into this. I am using a somewhat old version (v2.13.569 from 2016-04-28) - admittedly with some changes to the code, which is why I like to stick to that version. I could reproduce the problem with a small example for a Cu2 dimer (using an Ar core PP), the wavefuncti...

Dear Ryan! I am comparing the vmc of the last optimization in varmin_linjas, the parameters.casl file of which I use as initial guess in emin with the first vmc run in emin. So the parameters.casl should be the same (other than varmin, emin actually uses the parameters.cals file already in the first...

I made a strange observation in CASINO: I do a varmin_linjas calculation and then use the pre-optimized result in an emin calculation. In the varmin_linjas calculation, for the vmc calculation of the parameters.casl that will be used in the emin calculation, I get: In block : 1 ... Correlation time ...

Dear Pablo

if opt_method/='emin', the first cycle runs without a Jastrow factor

Oh, this was an easy explanation - considering the numbers of the energy and variance at iteration 0, I could have figured that myself...
Thanks and all the best,
Katharina

Dear Pablo, Yes, actually the rest of the calculation does significantly misbehave and in a strange way too: In the optimization it says "Bad parameter set" and does not alter the parameters.1.casl compared to the parameters.0.casl. Never the less the energy and variance change between the...