Compiler choice

ramon_garcia ramon.g... at
Wed Dec 26 17:49:18 UTC 2007

Hello, I am interested in running cp2k with hybrid density functional
(B3LYP, PBE0). It seems that CP2k supports them, but it is sensitive
to compiler choice. I have read:


> As with all calculations including Hartree-Fock exchange you need an
> up-to-date g95 compiler together with the libint-library in order to
> run cp2k.

Does this mean that I should refuse to use Intel or Portland
compilers? Is the GFortran compiler a valid choice?

Ramon Garcia Fernandez
Ph D student
Universidad Complutense de Madrid

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