Reparametrize.pseudos incomp with species -100

[Emilio Artacho]

Running Siesta with species -100 (for floating Bessel functions) seems to be incompatible with activating the flag Reparametrize.pseudos . It seg-faults when working with pseudos.

For siesta trunk-503. Segmentation fault (invalid memory reference)

Under OSX in an iMac, with gfortran, non-parallel compilation.

[Nick Papior (nickpapior)]

Could you please add a test example?

There are no such tests in the Tests directory (and I have never performed a Bessel basis calculation).

Preferentially a test example that could be added to the tests? Say h2o_bessel, or the like.

[Emilio Artacho (e-artacho)]

Hi Nick

ok, but it will take me some time. I sent this yesterday as I had it since I’m
now tied up with other stuff for quite some time, and I rather had it there than
let it sleep on my desk for the foreseeable future.

I guess you mean branching the trunk, adding the test, committing and
pushing the branch to launchpad?

In the mean time,here is the test fdf that only requires the H.psf in the test set
(lda is good)

E

> On Jun 17, 2016, at 12:25 AM, Nick Papior <email address hidden> wrote:
>
> Could you please add a test example?
>
> There are no such tests in the Tests directory (and I have never
> performed a Bessel basis calculation).
>
> Preferentially a test example that could be added to the tests? Say
> h2o_bessel, or the like.
>
> ** Changed in: siesta
> Assignee: (unassigned) => Nick Papior (nickpapior)
>
> ** Changed in: siesta
> Status: New => Incomplete
>
> ** Tags added: basis
>
> --
> You received this bug notification because you are subscribed to the bug
> report.
> https://bugs.launchpad.net/bugs/1593348
>
> Title:
> Reparametrize.pseudos incomp with species -100
>
> Status in Siesta:
> Incomplete
>
> Bug description:
> Running Siesta with species -100 (for floating Bessel functions) seems
> to be incompatible with activating the flag Reparametrize.pseudos . It
> seg-faults when working with pseudos.
>
> For siesta trunk-503. Segmentation fault (invalid memory reference)
>
> Under OSX in an iMac, with gfortran, non-parallel compilation.
>
> To manage notifications about this bug go to:
> https://bugs.launchpad.net/siesta/+bug/1593348/+subscriptions

--
Emilio Artacho

CIC nanoGUNE Consolider, and Cavendish Laboratory, University of Cambridge
Tolosa Hiribidea 76, E-20018 Donostia - San Sebastián, Spain,
<email address hidden>, [phone], http://theory.nanogune.eu

[Nick Papior (nickpapior)]

Could you please check the referenced branch, your h2_bessel test has been added.

Please also see the code changes whether they disrupt anything unexpected.