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Now fixed in the published distribution.

Thanks Vladimir!

Cheers,
Mike

This bug now fixed in the distribution.

Mike

Hi Vladimir

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

Best wishes
Mike

Hi Philip,

Use the ptm utility.

See the various README files in CASINO/utils/ptm

Cheers,
Mike

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...

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...

Neil's fix is now in the public distribution.

Happy New Year to all!

M.

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...

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...

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