Search found 113 matches
- Wed Aug 28, 2019 12:30 pm
- Forum: The CASINO program
- Topic: Errors during casino installation (v2.13.802-1-g198d8d47)
- Replies: 3
- Views: 35128
Re: Errors during casino installation (v2.13.802-1-g198d8d47
Dear Rajesh, Thanks very much for reporting this. The problem is that a couple of source files used by utilities have been renamed in the version that you are using, causing the utilities to fail to compile. I've sent a fix to Mike and hopefully the standard version of CASINO will be updated soon. B...
- Sun Oct 07, 2018 10:17 am
- Forum: The CASINO program
- Topic: CASINO publications...
- Replies: 0
- Views: 59660
CASINO publications...
Dear All, To support a grant application, I am trying to identify all the publications that have used CASINO. Please see the list at http://www.lancaster.ac.uk/staff/drummonn/casino_papers.html If you have published a paper using CASINO then please check the list and let me know of any errors or omi...
- Sun Oct 07, 2018 10:08 am
- Forum: The CASINO program
- Topic: spin symmetry in the Jastrow factor
- Replies: 3
- Views: 33529
Re: spin symmetry in the Jastrow factor
Dear Alan, I would have expect the "spin-polarised" wave function to be in principle just as good as the non-spin-polarised wave function. In practice it would be slightly more difficult to optimise the redundant parameters. So I think something must be wrong in the case you describe, but ...
- Sun Oct 07, 2018 10:04 am
- Forum: The CASINO program
- Topic: compiler errors - not accepting certain directives
- Replies: 1
- Views: 27563
Re: compiler errors - not accepting certain directives
Dear Alan,
I was wondering if you could give more information about the version of GCC that you are using?
If necessary you can create a new CASINO_ARCH to avoid the problematic compiler flags.
Thanks,
Neil.
I was wondering if you could give more information about the version of GCC that you are using?
If necessary you can create a new CASINO_ARCH to avoid the problematic compiler flags.
Thanks,
Neil.
- Fri May 25, 2018 8:31 am
- Forum: Quantum Monte Carlo
- Topic: DMC timestep bias asymptotic
- Replies: 17
- Views: 113398
Re: DMC timestep bias asymptotic
Dear Vladimir,
Thanks very much for investigating this.
The slope at tau=0 is b-D.a, so setting b=0 doesn't get rid of the slope at tau=0 (but I can nevertheless believe that setting b=0 gives a reasonable fitting function for the situation you describe).
Best wishes,
Neil.
Thanks very much for investigating this.
The slope at tau=0 is b-D.a, so setting b=0 doesn't get rid of the slope at tau=0 (but I can nevertheless believe that setting b=0 gives a reasonable fitting function for the situation you describe).
Best wishes,
Neil.
- Thu May 24, 2018 12:49 pm
- Forum: Quantum Monte Carlo
- Topic: DMC timestep bias asymptotic
- Replies: 17
- Views: 113398
Re: DMC timestep bias asymptotic
Thanks for sending the graph. I think I'll stick to plane waves and pseudopotentials...
Best wishes,
Neil.
Best wishes,
Neil.
- Thu May 24, 2018 9:03 am
- Forum: Quantum Monte Carlo
- Topic: DMC timestep bias asymptotic
- Replies: 17
- Views: 113398
Re: DMC timestep bias asymptotic
In these cases, instead of fitting a+b.tau^(1/2)+c.tau... to the DMC energy, it might be better to fit (a+b.tau+c.tau^2)/(1+D.tau) to the energy against time step tau. This describes a crossover between two different linear bias regimes.
Best wishes,
Neil.
Best wishes,
Neil.
- Fri Mar 16, 2018 9:44 am
- Forum: Quantum Monte Carlo
- Topic: DMC timestep bias asymptotic
- Replies: 17
- Views: 113398
Re: DMC timestep bias asymptotic
Dear Vladimir, You are certainly right that the behaviour around nuclei makes a big difference to the finite time-step behaviour. Cyrus Umrigar's modifications to the DMC Green's functions [Umrigar, Nightingale and Runge, JCP 99 , 2865, (1993)] impose the cusp-like behaviour around nuclei at finite ...
- Fri Mar 09, 2018 4:16 pm
- Forum: Quantum Monte Carlo
- Topic: DMC timestep bias asymptotic
- Replies: 17
- Views: 113398
Re: DMC timestep bias asymptotic
The errors in the DMC Green's function, in f(R) and hence in the energy can be of either sign. In my experience time-step bias in the energy is usually, but not always, positive.
Best wishes,
Neil.
Best wishes,
Neil.
- Fri Mar 09, 2018 12:04 pm
- Forum: Quantum Monte Carlo
- Topic: electron-plasmon interaction
- Replies: 1
- Views: 23685
Re: electron-plasmon interaction
Dear Manuel,
Unfortunately this isn't readily available or implemented, and thought would be required...
Best wishes,
Neil.
Unfortunately this isn't readily available or implemented, and thought would be required...
Best wishes,
Neil.