Search found 239 matches
- Wed Jan 17, 2024 9:50 am
- Forum: The CASINO program
- Topic: Nitrogen molecule with PP and AE atoms.
- Replies: 8
- Views: 5831
Re: Nitrogen molecule with PP and AE atoms.
Hi Vladimir, Have a look at my DIARY entry for patch 2.13.379 as Neil says, which contains an extensive discussion of the issue. Precisely which atoms are pseudoatoms should be flagged by the external code, not deduced by CASINO. Note that you can flag a pseudoatom by adding 200 to the atomic number...
- Fri Jan 12, 2024 5:10 pm
- Forum: The CASINO program
- Topic: "CASINO current beta" can not be downloaded?
- Replies: 1
- Views: 5039
Re: "CASINO current beta" can not be downloaded?
Fixed. Sorry for the slight delay.
Cheers
Mike
Cheers
Mike
- Wed Apr 14, 2021 3:16 pm
- Forum: The CASINO program
- Topic: backflow issue when C=0
- Replies: 7
- Views: 49434
Re: backflow issue when C=0
Now fixed in the published distribution.
Thanks Vladimir!
Cheers,
Mike
Thanks Vladimir!
Cheers,
Mike
- Mon May 04, 2020 3:10 pm
- Forum: The CASINO program
- Topic: Autotest for cutoffs optimization
- Replies: 10
- Views: 65095
Re: Autotest for cutoffs optimization
This bug now fixed in the distribution.
Mike
Mike
- Sun Apr 26, 2020 12:51 pm
- Forum: The CASINO program
- Topic: Wrong option, try again..
- Replies: 1
- Views: 26659
Re: Wrong option, try again..
Hi Vladimir
Thanks for that. I'll update the source this evening.
Best wishes
Mike
Thanks for that. I'll update the source this evening.
Best wishes
Mike
- Tue Dec 04, 2018 9:57 am
- Forum: The CASINO program
- Topic: How to get (Effective Core Potential) ECP into CASINO format
- Replies: 4
- Views: 37757
Re: How to get (Effective Core Potential) ECP into CASINO fo
Hi Philip,
Use the ptm utility.
See the various README files in CASINO/utils/ptm
Cheers,
Mike
Use the ptm utility.
See the various README files in CASINO/utils/ptm
Cheers,
Mike
- Wed Jan 03, 2018 5:51 pm
- Forum: The CASINO program
- Topic: backflow to the g-orbitals
- Replies: 17
- Views: 95241
Re: backflow to the g-orbitals
Hi Vladimir, OK - I've fixed the error in the way you suggest in the main distribution - it now passes the numerical derivative test. Thanks for pointing this out. ..it is desirable to follow the DRY principle. Some guy tried to do that once to the Gaussian evaluators (he was talking about 'elegance...
- Wed Jan 03, 2018 12:09 pm
- Forum: The CASINO program
- Topic: memory requirements in dmc
- Replies: 7
- Views: 49598
Re: memory requirements in dmc
Hi Katharina, Neil came up with an idea to reduce the T-move memory requirements, and his fix is now in the distribution. DIARY entry: Significantly reduced the memory requirements of the T-move scheme by only evaluating and storing the T-move matrix elements for at most five ions (i.e., assuming th...
- Mon Jan 01, 2018 11:50 am
- Forum: The CASINO program
- Topic: parallel version breaks on multi determinant WFN
- Replies: 4
- Views: 39264
Re: parallel version breaks on multi determinant WFN
Neil's fix is now in the public distribution.
Happy New Year to all!
M.
Happy New Year to all!
M.
- Mon Dec 04, 2017 1:57 pm
- Forum: The CASINO program
- Topic: backflow to the g-orbitals
- Replies: 17
- Views: 95241
Re: backflow to the g-orbitals
Hi Vladimir, OK - I've now had a look at this. You're correct that there is a problem in the analytic first derivatives of g functions. One can see that - for example - the 'g-ane' example in examples/generic/gauss_dfg/gaussian/g-ane fails the numerical check of the analytic derivatives enabled by s...