Well spotted! I've added Neil's fix to the main distribution available on the website.
M.
Search found 239 matches
- Wed Oct 26, 2016 9:07 am
- Forum: The CASINO program
- Topic: Calc. dying with memory issues after exec. of several blocks
- Replies: 5
- Views: 17007
- Mon Oct 24, 2016 7:05 am
- Forum: The CASINO program
- Topic: Problem with runqmc script
- Replies: 2
- Views: 13366
Re: Problem with runqmc script
Hi JS
You don't need to (and shouldn't) modify the runqmc script. All the machine-specific stuff goes in the architecture files in CASINO/arch/data. Read the manual chapter on installation and look at some examples for other clusters to see how to do that..
Cheers
Mike
You don't need to (and shouldn't) modify the runqmc script. All the machine-specific stuff goes in the architecture files in CASINO/arch/data. Read the manual chapter on installation and look at some examples for other clusters to see how to do that..
Cheers
Mike
- Fri Sep 02, 2016 12:05 pm
- Forum: Computational electronic structure
- Topic: Empty link in PP library
- Replies: 1
- Views: 94055
Re: Empty link in PP library
Hi Alex,
Fixed. Sorry about that!
Mike
Fixed. Sorry about that!
Mike
- Tue Aug 16, 2016 4:00 pm
- Forum: Quantum Monte Carlo
- Topic: DMC energy
- Replies: 21
- Views: 93128
Re: DMC energy
Hi Fan,
Did you reach any conclusions with this?
Mike
Did you reach any conclusions with this?
Mike
- Wed Aug 03, 2016 6:58 pm
- Forum: Quantum Monte Carlo
- Topic: DMC energy
- Replies: 21
- Views: 93128
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
Can you post the output of the 'graphdmc' utility for the two dmc.hist files.
Mike
- Wed Aug 03, 2016 12:06 pm
- Forum: Quantum Monte Carlo
- Topic: DMC energy
- Replies: 21
- Views: 93128
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...
- Mon Aug 01, 2016 9:03 pm
- Forum: The CASINO program
- Topic: Twist averaging and wfn conversion in CRYSTAL09
- Replies: 5
- Views: 14947
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...
- Mon Aug 01, 2016 7:25 pm
- Forum: The CASINO program
- Topic: Twist averaging and wfn conversion in CRYSTAL09
- Replies: 5
- Views: 14947
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...
- Mon Aug 01, 2016 7:13 pm
- Forum: The CASINO program
- Topic: Twist averaging and wfn conversion in CRYSTAL09
- Replies: 5
- Views: 14947
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...
- Tue May 31, 2016 8:51 pm
- Forum: The CASINO program
- Topic: Jastrow H-term for Positronic Systems
- Replies: 3
- Views: 11232
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...