The CASINO forum

Can anybody comment on why it is proposed in the CASINO manual to use scf calculations (including only k-points necessary for k-point unfolding) to generate the trial wavefunction for a particular twist, while the qmcpack manual suggests using non-selfconsistent calculations based on a density that ...

Sorry to take this thread up again so much later, but I only just read it... I am confused about the following: Shiv says: I'm particularly worried that starting from the same equilibrated distribution of walkers will cause the resulting runs to not be independent. Nobody seems to worry about this, ...

Hi Mike, I am actually working on exactly such systems. There is also some work by Dario Alfè on the dissociation of H2 on Mg(0001). However, for transition metal surfaces one has to meet some severe challenges in DMC. These challenges are mainly related to the use of PPs. To beat DFT you have to be...

Sorry to come back to this old and boring topic, but I am still not sure what CASINO does internally when variance optimizing and how this compares to other codes. Let me summarize what I THINK CASINO does. Please correct me, where I am wrong! 1.) For every optimization cycle, the correlation.out fr...

have you plotted the dmc.hist? Does the population explode? My first guess would be that something went wrong with the cusps.

According to the manual, setting vmc_decorr_period to 0, the decorr period is automatically optimized. Indeed in the output I get something like "Optimized vmc_decorr_period: 5". Do I need to increase this number when performing varmin or emin calculations? While we are at it: Casino seems...

I can do so if you send me your mail address...

Does CASINO profit if it is run directly in the scratch directory as compared to the home directory? i.e. does it make sense to add somethin like
homedir=$(pwd)
cp * /scratch/
cd /scratch/
srun ...
rm /scratch/*wfn.data
rm /scratch/*pp.data
cp /scratch/* homedir
cd homedir

to the arch file?

If you are using g09, I have a converter that should work for small enough CAS spaces, but it not fully tested. However, if you are using g09 and cannot get the current converter distributed with casino to work (which I could not), post again on the forum and I can give you my converter.

Hi Vladimir!
Congratulations! Sounds as if your did a great job here! You will make life easier for many more to come! Thanks,
Katharina