Speed up Mndo::RotateTwoElecTwoCoreDiatomicFirstDerivativesToSpaceFramegc
Completed at Rev. 734.
Benchmark is shown below (MolDS is compiled with icpc&MKL with -O2 option). Consumed time by the Mndo::RotateTwoElecTwoCoreDiatomicFirstDerivativesToSpaceFramegc and total is following
○Before speeding up (Rev. 733) in cpu time[s] 28.672 (total: 34.714) 29.313 (total: 33.690) 28.870 (total: 33.388) ------------------------------------- ave. 28.951 (total: 33.930) (*1) ○After speeding up (Rev. 734) in cpu time[s] 1.953 (total: 7.337) 1.920 (total: 6.860) 1.943 (total: 7.062) ------------------------------------- ave. 1.939 (total: 7.086) (*2) ○Results -> 14.93 (total: 4.788) (*1)/(*2) -> 93.3% (total: 79.1%) (*1 - *2)/(*1)
Mndo::RotateTwoElecTwoCoreDiatomicFirstDerivativesToSpaceFramegc. This is a hotspot to calculate the force.
Refference input is following: