Libinit compilation

Reza reza.... at gmail.com
Fri Feb 17 06:56:17 UTC 2017


Dear Users,
I have compile libint and linked it in cp2k ssmp and psmp versions. I used 
ifort, icc, icpc of intel.
speed of GGA BLYP method for fullerene (C240 molecule in 30*30*30 box) is 
good, but when I use PBE0, a hybrid method, speed is very low. 
Is it possible to compile libint with mpicc? I think libint should be very 
fast for HFX, but my performance is very low.
I used 6-31G** basis set for C atoms in C240.
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