Auxilliary arrays are referencing used arrays
Bug #1546615 reported by
Nick Papior
This bug affects 1 person
Affects | Status | Importance | Assigned to | Milestone | ||
---|---|---|---|---|---|---|
Siesta | Status tracked in Trunk | |||||
4.0 |
Fix Released
|
Critical
|
Nick Papior | |||
Trunk |
Fix Released
|
Critical
|
Nick Papior |
Bug Description
This I think affects: born and born_spin tests
These cases are polarization calculations using the Harris Functional.
And I have found some inconsistencies from the two versions (trunk vs. ts-scf).
Doing
$> diff trunk/Src/ksv.F ts-scf/Src/ksv.F
$> diff trunk/Src/optical.F ts-scf/
yields differences that may be important?
In particular it revolves re-using old array elements calculation arrays in the trunk whereas mine does not.
In mine all polarizations are equal, while trunk has the two first not equal the last.
I think that both optical and ksv should _not_ use auxiliary arrays from outside as that puts restraints and possible side-effects. This may indeed be such a case.
Related branches
Changed in siesta: | |
status: | New → Confirmed |
status: | Confirmed → New |
Changed in siesta: | |
importance: | Undecided → Critical |
assignee: | nobody → Nick Papior (nickpapior) |
status: | New → Fix Committed |
milestone: | none → 4.0-b2 |
milestone: | 4.0-b2 → none |
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There where several other troubles with the optical code. I have now reduced the memory requirement of optical.F substantially.
Tests needs to be re-runned.