Use dsyrk in CalcOrbitalElectronPopulation

• Reporter: ktns
• Owner: ktns
• Type: Patches
• Status: Closed
• Component: (None)
• MileStone: ver0.3.0 (closed)
• Priority: 4
• Severity: 5 - Medium
• Resolution: Fixed
• File: None

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
...

Ticket History (3/3 Histories)

2013-01-22 15:56 Updated by: ktns

• New Ticket "Use dsyrk in CalcOrbitalElectronPopulation" created

2013-01-25 03:48 Updated by: ktns

• Resolution Update from None to Fixed
• Status Update from Open to Closed
• Ticket Close date is changed to 2013-01-25 03:48

Comment

Implemented at r1256

2013-02-22 14:41 Updated by: ktns

• Milestone Update from (None) to ver0.3.0 (closed)