Search found 239 matches
- Tue Jan 12, 2016 9:51 am
- Forum: The CASINO program
- Topic: QMC on large systems
- Replies: 8
- Views: 17305
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...
- Mon Sep 21, 2015 7:42 am
- Forum: The CASINO program
- Topic: generic Jastrow
- Replies: 9
- Views: 17511
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
Cheers,
Mike
- Sat Aug 08, 2015 11:03 am
- Forum: The CASINO program
- Topic: VMC energy doesn't equal SCF one.
- Replies: 7
- Views: 15642
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
I'm now been given access to these files - I'll try to find time to investigate the alleged problem this week.
Cheers,
Mike
- Mon Jul 20, 2015 4:44 pm
- Forum: The CASINO program
- Topic: VMC energy doesn't equal SCF one.
- Replies: 7
- Views: 15642
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
Cheers
Mike
- Sat Jul 04, 2015 6:16 am
- Forum: The CASINO program
- Topic: Exporting data from expval.dat
- Replies: 5
- Views: 13554
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...
- Tue Jun 30, 2015 7:12 am
- Forum: The CASINO program
- Topic: Optimized decorrelation period
- Replies: 3
- Views: 9960
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...
- Sat Jun 27, 2015 10:11 am
- Forum: The CASINO program
- Topic: Optimized decorrelation period
- Replies: 3
- Views: 9960
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...
- Mon Jun 15, 2015 4:53 pm
- Forum: General announcements
- Topic: New server
- Replies: 2
- Views: 28786
Re: New server
Good point!
- Mon Jun 15, 2015 8:58 am
- Forum: General announcements
- Topic: New server
- Replies: 2
- Views: 28786
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...
- Sun Jun 07, 2015 10:01 am
- Forum: The CASINO program
- Topic: Equilibration vs statistics accumulation steps in DMC
- Replies: 6
- Views: 14347
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...