[CP2K:2941] Re: bug in cp_fm_invert ?

[Hanning Chen]

Hi, Flo

  Yes. "cp_fm_invert" is only called by electronic coupling subroutines. One
concern I have is on the value of the projection matrix (W) elements, which
certainly are influenced by the sign of molecular overlap SAB, the
determinant of orbital overlap matrix.

  Thanks.

Hanning


On Wed, Nov 24, 2010 at 2:55 AM, flo <fsch... at pci.uzh.ch> wrote:

> Hi Hanning,
>
> I just noticed, when I wrote the subroutine, I committed the wrong
> description for the subroutine. I will update this soon. Indeed the
> sign can be wrong, as it depends on the entries in ipivot. As far as I
> know CP2K uses the determinant only for computing the electronic
> coupling matrix elements and here it is done by calling the pure
> serial routine in mathlib.f, where it is corrected. In all other cases
> the sign of the determinant does not matter.
> In principle it is possible to correct this bug according to the way
> it is done in mathlib.f. The point why it hasn't been done yet is,
> that it wasn't needed and involves quite a bit of thinking about the
> transformation between local positions in ipivot and the global
> positions.
>
> Cheers
> Flo
>
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