Search found 239 matches

by Mike Towler
Tue Jan 12, 2016 9:51 am
Forum: The CASINO program
Topic: QMC on large systems
Replies: 8
Views: 16883

Re: QMC on large systems

Hi Shiv, Thanks for this - interesting question. I'm happy to incorporate your modified graphdmc and python alternative in the CASINO distribution if you want. Let me know. I echo Neil's comments on your proposed workflow; I'll add only one annoying comment, which is that the target_error/small_erro...
by Mike Towler
Mon Sep 21, 2015 7:42 am
Forum: The CASINO program
Topic: generic Jastrow
Replies: 9
Views: 17117

Re: generic Jastrow

I've now added Pablo's bugfix for the above problem into the current beta version - available from the main CASINO website.

Cheers,
Mike
by Mike Towler
Sat Aug 08, 2015 11:03 am
Forum: The CASINO program
Topic: VMC energy doesn't equal SCF one.
Replies: 7
Views: 15266

Re: VMC energy doesn't equal SCF one.

Hi guys,

I'm now been given access to these files - I'll try to find time to investigate the alleged problem this week.

Cheers,
Mike
by Mike Towler
Mon Jul 20, 2015 4:44 pm
Forum: The CASINO program
Topic: VMC energy doesn't equal SCF one.
Replies: 7
Views: 15266

Re: VMC energy doesn't equal SCF one.

It would be interesting to see why that is. Can you send me the input files?

Cheers
Mike
by Mike Towler
Sat Jul 04, 2015 6:16 am
Forum: The CASINO program
Topic: Exporting data from expval.dat
Replies: 5
Views: 13246

Re: Exporting data from expval.dat

Hi Lean, Unlike other density expval.dat files that I generated, this one didn't provide the G-vectors, so I got stuck. I believe there is something I just don't know, or missed in the manual. Just to add one quick thing: for finite systems the density is accumulated in real space not reciprocal spa...
by Mike Towler
Tue Jun 30, 2015 7:12 am
Forum: The CASINO program
Topic: Optimized decorrelation period
Replies: 3
Views: 9746

Re: Optimized decorrelation period

Hi Vladimir, It is right yes, but as explained above if vmc_nstep is greater than vmc_nconfig_write then internally CASINO will reduce vmc_decorr_period (in effect, the number of 'extra steps' per vmc_nstep ) right back down again, but in such a way that the config writes are still at least 10 steps...
by Mike Towler
Sat Jun 27, 2015 10:11 am
Forum: The CASINO program
Topic: Optimized decorrelation period
Replies: 3
Views: 9746

Re: Optimized decorrelation period

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? It is easy to think that the vm...
by Mike Towler
Mon Jun 15, 2015 4:53 pm
Forum: General announcements
Topic: New server
Replies: 2
Views: 24935

Re: New server

Good point! :lol:
by Mike Towler
Mon Jun 15, 2015 8:58 am
Forum: General announcements
Topic: New server
Replies: 2
Views: 24935

New server

Dear all, Just to let you know that I've spent a few days building a new dedicated server for the various web sites that I run (which were all previously on the same shared server). The CASINO forum has now been moved to it, along with the main CASINO QMC site http://vallico.net/casinoqmc and the Ap...
by Mike Towler
Sun Jun 07, 2015 10:01 am
Forum: The CASINO program
Topic: Equilibration vs statistics accumulation steps in DMC
Replies: 6
Views: 14045

Re: Equilibration vs statistics accumulation steps in DMC

But in CFOUR you can choose only HCORE or MOREAD (means to read from previous calculation). What can I do with this? No experience with CFOUR at all, but what about starting with a slightly distorted nuclear framework? Move one of the atoms by a very small amount so it isn't covered by the point gr...