[CP2K:228] Re: HSE functional

Teodoro Laino teodor... at gmail.com
Wed Aug 29 20:01:10 CEST 2007


>
> I don't know if this is of interest, but a very pragmatic (quick-and-
> dirty) way to circumvent the call to C_F_PROCPOINTER is to do it in an
> external C++ wrapper. In my case I made all cases explicit (just 200
> lines).
> This way xlf accepts that.
>
That's what we were discussing some time ago in this list..

I guess letting coexist the two possibility is quite hard (so in my  
personal opinion I would avoid to commit them to the cvs)
but why don't you upload the patches needed for extending hybrid  
calculations within all compilers to the File section
of the cp2k google group?
in this way many people would have the possibility to use the exact  
exchange with compilers that not necessarily support
the ISO_C_BINDING.

Guess several people would appreciate that..
teo

> MfG,
> Thomas
>
> On Jul 31, 11:18 pm, "Nichols A. Romero" <naro... at gmail.com> wrote:
>> Manuel,
>>
>> Which version of the libint library are you using? Had some trouble
>> compiling 1.1.3
>>
>> Thanks,
>>
>> On 7/30/07, mguidon <manuel... at gmail.com> wrote:
>>
>>
>>
>>
>>
>>> Hi.
>>
>>> The HSE functional is a hybrid functional. It consists of screened
>>> exact Hartree-Fock exchange and two GGA-functionals (PBE and hole-
>>> averaged screened PBE functional). The keywords are (see /tests/QS/
>>> regtest-hybrid/NE-hybrid-HSE06-lda.inp):
>>
>>> &XC_FUNCTIONAL
>>> &XWPBE
>>>     SCALE_X -0.25
>>>     SCALE_X0 1.0
>>>     OMEGA 0.11
>>>   &END
>>>   &PBE
>>>      SCALE_X 0.0
>>>      SCALE_C 1.0
>>>   &END PBE
>>> &END XC_FUNCTIONAL
>>> &HF
>>>    EPS_SCHWARZ 1.0E-10
>>>    MAX_MEMORY  10
>>>    FRACTION 0.25
>>>    SCREENING_TYPE SHORTRANGE
>>>    OMEGA 0.11
>>> &END
>>
>>> As in the case of B3LYP the functional is quite expensive since  
>>> exact
>>> exchange has to be calculated. However, the keyword OMEGA decreases
>>> the cost for the Hartree-Fock part because it results in a better
>>> screening. To get accurate results it is recommended to use OMEGA
>>> values within the range of 0.1 and 0.2. (Higher value means better
>>> screening means faster execution). In the current version,  
>>> analytical
>>> derivatives up to second order are implemented which means that  
>>> forces/
>>> stresses are available.
>>> 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.
>>
>>> Cheers
>>
>>> Manuel Guidon
>>
>> --
>> Nichols A. Romero, Ph.D.
>> High Performance Technologies, Inc.
>> Reston, VA
>> 443-567-8328 (C)
>> 410-278-2692 (O)
>
>
> >




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