Search found 237 matches

by Mike Towler
Wed Apr 14, 2021 3:16 pm
Forum: The CASINO program
Topic: backflow issue when C=0
Replies: 7
Views: 1873

Re: backflow issue when C=0

Now fixed in the published distribution.

Thanks Vladimir!

Cheers,
Mike
by Mike Towler
Mon May 04, 2020 3:10 pm
Forum: The CASINO program
Topic: Autotest for cutoffs optimization
Replies: 10
Views: 15280

Re: Autotest for cutoffs optimization

This bug now fixed in the distribution.

Mike
by Mike Towler
Sun Apr 26, 2020 12:51 pm
Forum: The CASINO program
Topic: Wrong option, try again..
Replies: 1
Views: 6192

Re: Wrong option, try again..

Hi Vladimir

Thanks for that. I'll update the source this evening.

Best wishes
Mike
by Mike Towler
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: 12041

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
by Mike Towler
Wed Jan 03, 2018 5:51 pm
Forum: The CASINO program
Topic: backflow to the g-orbitals
Replies: 17
Views: 37915

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...
by Mike Towler
Wed Jan 03, 2018 12:09 pm
Forum: The CASINO program
Topic: memory requirements in dmc
Replies: 7
Views: 18301

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...
by Mike Towler
Mon Jan 01, 2018 11:50 am
Forum: The CASINO program
Topic: parallel version breaks on multi determinant WFN
Replies: 4
Views: 14676

Re: parallel version breaks on multi determinant WFN

Neil's fix is now in the public distribution.

Happy New Year to all!

M.
by Mike Towler
Mon Dec 04, 2017 1:57 pm
Forum: The CASINO program
Topic: backflow to the g-orbitals
Replies: 17
Views: 37915

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...
by Mike Towler
Wed Nov 29, 2017 3:03 pm
Forum: The CASINO program
Topic: backflow to the g-orbitals
Replies: 17
Views: 37915

Re: backflow to the g-orbitals

Hi Vladimir, (1) Sure - it's not that difficult to implement - just a bit boring. You just need to add the relevant g mixed derivatives to the routines gm2_bf and gm3_bf in gauss_mol_bf.f90. There's no need to do this in the periodic Gaussian routines like gauss_per_bf.f90 because the only serious p...
by Mike Towler
Wed Nov 29, 2017 11:41 am
Forum: The CASINO program
Topic: backflow to the g-orbitals
Replies: 17
Views: 37915

Re: backflow to the g-orbitals

Hi Vladimir,

There's more information about normalization of d/f/g and related issues (including various stupid conventions we use..) in my notes at CASINO/examples/generic/gauss_dfg/README

Cheers,
Mike