[molds] #30560: Use dsyrk in CalcOrbitalElectronPopulation (Molds-dev) - MolDS

Dear ktns,

Thanks for the interesting profile.
Can you attach the input used for this profile to this ticket page ?
http://sourceforge.jp/ticket/browse.php?group_id=6231&tid=30560

If unpublished data is included, you should not attach the input !!!

My bset

***************************************
Mikiya Fujii, Ph.D.

Yamashita & Ushiyama Laboratory,
Department of Chemical System Engineering,
Faculty of Engineering,
The University of Tokyo.

tel&fax: +81-3-5841-7286
email: fujii****@tcl*****
HP: http://www.tcl.t.u-tokyo.ac.jp/
***************************************

2013/1/22 SourceForge Ticket System <norep****@sourc*****>:
> #30560: Use dsyrk in CalcOrbitalElectronPopulation
>
>   Open Date: 2013-01-22 15:56
> Last Update: 2013-01-22 15:56
>
> URL for this Ticket:
>     http://sourceforge.jp/ticket/browse.php?group_id=6231&tid=30560
> RSS feed for this Ticket:
>     http://sourceforge.jp/ticket/ticket_rss.php?group_id=6231&tid=30560
>
> ---------------------------------------------------------------------
>
> Last Changes/Comment for this Ticket:
> 2013-01-22 15:56 Update by: ktns
>
>  * New Ticket "Use dsyrk in CalcOrbitalElectronPopulation" created
>
> ---------------------------------------------------------------------
> Ticket Status:
>
>       Reporter: ktns
>          Owner: ktns
>           Type: パッチ
>         Status: オープン
>       Priority: 4
>      MileStone: (未割り当て)
>      Component: (未割り当て)
>       Severity: 5 - 中
>     Resolution: なし
> ---------------------------------------------------------------------
>
> Ticket details:
>
> Speed up CalcOrbitalElectronPopulation by dsyrk routine of BLAS.
>
> Below is a part of a gprof output at r1238
> {{{
> Flat profile:
>
> Each sample counts as 0.01 seconds.
>   %   cumulative   self              self     total
>  time   seconds   seconds    calls  Ks/call  Ks/call  name
>  58.42   7105.98  7105.98      657     0.01     0.01  MolDS_cndo::Cndo2::CalcOrbitalElectronPopulation(double**, MolDS_base::Molecule const&, double const* const*) const
>   7.65   8036.59   930.61      655     0.00     0.00  MolDS_cndo::Cndo2::DoDIIS(double**, double const* const*, double***, double***, double**, double*, int, MolDS_base::Molecule c
> onst&, int) const
>   5.89   8752.62   716.03 158880184     0.00     0.00  MolDS_mndo::Mndo::GetFockOffDiagElement(MolDS_base_atoms::Atom const&, MolDS_base_atoms::Atom const&, int, int, int, int, Mol
> DS_base::Molecule const&, double const* const*, double const* const*, double const* const*, double const* const* const* const* const* const*, bool) const
>   4.89   9346.98   594.36                             pow.A
> ...
> }}}
>
>
> --
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[Molds-dev] [molds] #30560: Use dsyrk in CalcOrbitalElectronPopulation