[CPMD-list] ovlap2_c

[Thierry Deutsch]

Hello,

	For an aluminum interface (174 atoms, cutoff of 10Ry 310 states, free energy 
functional), I have the following behavior on a Fujitsu VPP 5000:

 SUBROUTINE            CALLS         CPU TIME        ELAPSED TIME
   OVLAP2_C             9060         30066.36            30067.66
    EHPSI_C             8457          9696.90             9740.52
    FFT-G/S          3038922          4757.54             4842.34
 FRIESNER_C              240          4010.71             4021.63
    S_FWFFT           725161          3545.42             3609.48
   S_INVFFT           794300          3022.41             3091.97
    OVLAP_H              881          2686.38             2686.41
  CALC_BILN             8457          2379.40             2379.68
      EVPSI           515741          1011.01             1033.20
      RGS_C              639           638.15              638.18
      VBETA              240           526.16              538.59

You can see that ovalp2_C is used a lot.
In this routine ZGEMM is used. I think it is not possible to optimize this 
routine.
May I wrong?

Au revoir,

Thierry