Search found 237 matches

by Mike Towler
Fri Sep 02, 2016 12:05 pm
Forum: Computational electronic structure
Topic: Empty link in PP library
Replies: 1
Views: 17952

Re: Empty link in PP library

Hi Alex,

Fixed. Sorry about that!

Mike
by Mike Towler
Tue Aug 16, 2016 4:00 pm
Forum: Quantum Monte Carlo
Topic: DMC energy
Replies: 21
Views: 34322

Re: DMC energy

Hi Fan,

Did you reach any conclusions with this?

Mike
by Mike Towler
Wed Aug 03, 2016 6:58 pm
Forum: Quantum Monte Carlo
Topic: DMC energy
Replies: 21
Views: 34322

Re: DMC energy

OK - nothing obviously wrong with the input.

Can you post the output of the 'graphdmc' utility for the two dmc.hist files.

Mike
by Mike Towler
Wed Aug 03, 2016 12:06 pm
Forum: Quantum Monte Carlo
Topic: DMC energy
Replies: 21
Views: 34322

Re: DMC energy

Dear Fan, The DMC will take a lot longer to equilibrate in the case with the crap Jastrow factor. Are you sure you're not including higher-than-average energies from the unequilibrated phase of the random walk in your statistics (e.g. by setting dmc_equil_nstep = 1000 or whatever in both cases witho...
by Mike Towler
Mon Aug 01, 2016 9:03 pm
Forum: The CASINO program
Topic: Twist averaging and wfn conversion in CRYSTAL09
Replies: 5
Views: 7636

Re: Twist averaging and wfn conversion in CRYSTAL09

Thanks a lot Mike for the clear explanation. I needed the fort.8 files because crysgen09 wave function converter gives an error if it is not present in the directory. They are rather large actually. At the point the vector of orbital coefficients is created for the QMC (which, remember, may be on a...
by Mike Towler
Mon Aug 01, 2016 7:25 pm
Forum: The CASINO program
Topic: Twist averaging and wfn conversion in CRYSTAL09
Replies: 5
Views: 7636

Re: Twist averaging and wfn conversion in CRYSTAL09

Besides, on a side note, I would like to ask if there is a way to use crysgen09 converter without fort.8 files? What fort.* files are strictly required for crysgen09 conversion? In older versions of CRYSTAL we had to manually extract data from 4 or 5 temporary fort.x files (from memory: fort.8 or f...
by Mike Towler
Mon Aug 01, 2016 7:13 pm
Forum: The CASINO program
Topic: Twist averaging and wfn conversion in CRYSTAL09
Replies: 5
Views: 7636

Re: Twist averaging and wfn conversion in CRYSTAL09

However, the resulting gwfn.data (attached) file has only one k point in it, so it is not possible to perform twist averaging upon this conversion, because there is only gamma point in gwfn.data file. Similarly, when our simulation cell in CRYSTAL is already a non-primitive unit cell, for the conve...
by Mike Towler
Tue May 31, 2016 8:51 pm
Forum: The CASINO program
Topic: Jastrow H-term for Positronic Systems
Replies: 3
Views: 5527

Re: Jastrow H-term for Positronic Systems

I realise I have to use the H term of the jastrow factor, but there is no documentation for it. The H term also requires the custom_striplet_dep block. I can’t figure how how to specify the spin-triplet groupings. Some help figuring this out would be appreciated. The H term is defined on p. 66 of t...
by Mike Towler
Thu Apr 14, 2016 1:24 pm
Forum: The CASINO program
Topic: Tmoves in large systems
Replies: 7
Views: 7966

Re: Tmoves in large systems

Hi Andrea, From what I remember - if you go through the logic of the code CASINO's T-move scheme is implemented in the size-consistent way and it always was (even though it was written before Casula's second paper of 2010). The only thing necessary to bring it up to date following the 2010 paper (at...
by Mike Towler
Thu Apr 14, 2016 10:58 am
Forum: The CASINO program
Topic: Tmoves in large systems
Replies: 7
Views: 7966

Re: Tmoves in large systems

See DIARY entry 2.13.385 from 2014: ---[v2.13.385]--- * Updated the DMC T-move scheme to incorporate Casula's 2010 advice that one should use a symmetric branching factor rather than the asymmetric one used in the original 2006 paper, on account of the fact that you then get smaller time step biases...