TDDFT introduced bug with out-files

Bug #1640310 reported by Nick Papior
8
This bug affects 1 person
Affects Status Importance Assigned to Milestone
Siesta
Status tracked in Trunk
Trunk
Fix Released
Critical
Nick Papior

Bug Description

The TDDFT code introduced writing the TDDFT dTDDFT rho, but the routines for doing this was making the filesout variable empty with intent(out).

Thus, any user-defined saved quantities would be overwritten by this fact:

see line: 1050 in dhscf.F

Revision history for this message
Nick Papior (nickpapior) wrote :

Basically no Save*Grid options was in effect.

The attached patch fixes this.

Revision history for this message
Nick Papior (nickpapior) wrote :

@Rafi, once this patch has been applied, I think you should merge into your development branch.

Revision history for this message
Rafi Ullah (rraffiu) wrote : Re: [Bug 1640310] Re: TDDFT introduced bug with out-files

@Nick Thanks for letting me know. I will merge.

On Tue, Nov 8, 2016 at 1:35 PM, Nick Papior <email address hidden>
wrote:

> @Rafi, once this patch has been applied, I think you should merge into
> your development branch.
>
> --
> You received this bug notification because you are subscribed to the bug
> report.
> https://bugs.launchpad.net/bugs/1640310
>
> Title:
> TDDFT introduced bug with out-files
>
> Status in Siesta:
> Fix Released
> Status in Siesta trunk series:
> Fix Released
>
> Bug description:
> The TDDFT code introduced writing the TDDFT dTDDFT rho, but the
> routines for doing this was making the filesout variable empty with
> intent(out).
>
> Thus, any user-defined saved quantities would be overwritten by this
> fact:
>
> see line: 1050 in dhscf.F
>
> To manage notifications about this bug go to:
> https://bugs.launchpad.net/siesta/+bug/1640310/+subscriptions
>

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Nick Papior (nickpapior)
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