Cell should be the transpose when communicating between siesta and i-PI
Bug #1835196 reported by
Mariana Rossi
This bug affects 1 person
Affects | Status | Importance | Assigned to | Milestone | |
---|---|---|---|---|---|
Siesta |
Fix Committed
|
Medium
|
Nick Papior | ||
4.0 |
Fix Committed
|
Medium
|
Nick Papior | ||
4.1 |
Fix Released
|
Medium
|
Nick Papior |
Bug Description
Because of the matrix definitions in i-PI and SIESTA, currently the cell that is being passed to SIESTA is the transpose of what it should be. This only affects non-orthogonal cells. The following fix in the routine iosockets.F90 seems to fix the problem in my tests:
From line 197:
cell = RESHAPE( c, (/3,3/) )
+ cell = TRANSPOSE(cell)
That's all.
Cheers,
Mariana
Related branches
Changed in siesta: | |
status: | In Progress → Fix Committed |
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Thanks Mariana!
This will be fixed in 4.0 and updated in all versions! Thanks!