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2013年 2月 22日 (金) 14:41:54 JST
#30560: Use dsyrk in CalcOrbitalElectronPopulation
Open Date: 2013-01-22 15:56
Last Update: 2013-02-22 14:41
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http://sourceforge.jp/ticket/browse.php?group_id=6231&tid=30560
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Last Changes/Comment for this Ticket:
2013-02-22 14:41 Update by: ktns
* マイルストーン Update from (未割り当て) to ver0.3.0.
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Ticket Status:
Reporter: ktns
Owner: ktns
Type: パッチ
Status: 完了
Priority: 4
MileStone: ver0.3.0
Component: (未割り当て)
Severity: 5 - 中
Resolution: 修正済み
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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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