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
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.
MfG,
Thomas
On Jul 31, 11:18 pm, "Nichols A. Romero" <narom...@gmail.com> wrote:
> Manuel,
>
> Which version of the libint library are you using? Had some trouble
> compiling 1.1.3
>
> Thanks,
>
> --
> Nichols A. Romero, Ph.D.
> High Performance Technologies, Inc.
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
...........................
x86_64-unknown-linux-gnu-g95 -c -cpp -O3 -ffast-math
cp_control_types.f90
x86_64-unknown-linux-gnu-g95 -c -cpp -O3 -ffast-math
semi_empirical_parameters.f90
x86_64-unknown-linux-gnu-g95 -c -cpp -O3 -ffast-math input_cp2k.f90
x86_64-unknown-linux-gnu-g95 -c -cpp -O3 -ffast-math
libint_interface.f90
x86_64-unknown-linux-gnu-g95 -c -cpp -O3 -ffast-math
libint_interface.f90
In file /home/tool/code/cp2k/makefiles/../src/libint_interface.F:422
pc_result = pbuild(lib,1)
1
Error: Type mismatch in parameter 'np' at (1). Passing INTEGER(8) to
INTEGER(4)
In file /home/tool/code/cp2k/makefiles/../src/libint_interface.F:450
pc_result = pbuild(lib,1)
1
Error: Type mismatch in parameter 'np' at (1). Passing INTEGER(8) to
INTEGER(4)
In file /home/tool/code/cp2k/makefiles/../src/libint_interface.F:478
pc_result = pbuild(lib,1)
1
Error: Type mismatch in parameter 'np' at (1). Passing INTEGER(8) to
INTEGER(4)
In file /home/tool/code/cp2k/makefiles/../src/libint_interface.F:506
pc_result = pbuild(lib,1)
1
Error: Type mismatch in parameter 'np' at (1). Passing INTEGER(8) to
INTEGER(4)
In file /home/tool/code/cp2k/makefiles/../src/libint_interface.F:534
pc_result = pbuild(lib,1)
1
Error: Type mismatch in parameter 'np' at (1). Passing INTEGER(8) to
INTEGER(4)
In file /home/tool/code/cp2k/makefiles/../src/libint_interface.F:562
pc_result = pbuild(lib,1)
1
Error: Type mismatch in parameter 'np' at (1). Passing INTEGER(8) to
INTEGER(4)
In file /home/tool/code/cp2k/makefiles/../src/libint_interface.F:590
pc_result = pbuild(lib,1)
1
Error: Type mismatch in parameter 'np' at (1). Passing INTEGER(8) to
INTEGER(4)
In file /home/tool/code/cp2k/makefiles/../src/libint_interface.F:618
pc_result = pbuild(lib,1)
1
Error: Type mismatch in parameter 'np' at (1). Passing INTEGER(8) to
INTEGER(4)
make[1]: *** [libint_interface.o] Error 1
make[1]: *** Waiting for unfinished jobs....
make[1]: Leaving directory `/clhome/limin/code/cp2k/obj/g95/sopt-
libint'
make: *** [build] Error 2
0:00.87 [150.5%] used.
By the way, is it possible to use any other compiler except g95 for
hybrid part?
Any suggestions are welcome!
Limin
the error message seems to be clear. You are passing a 8-byte (Fortran)
integer constant to a libint routine compiled with default 4-byte
integers (g++). I guess you downloaded the g95 version with default 8-byte
integers. If yes, I would suggest to download and use the g95 binary
build for 4-byte default integers.
AFAIK, the IBM compiler can also handle the C ISO BINDINGS, too, but I
have never tried it.
Matthias
http://ftp.g95.org/g95-x86_64-32-linux.tgz
I assume you have installed
http://ftp.g95.org/g95-x86_64-64-linux.tgz
Juerg Hutter
----------------------------------------------------------
Juerg Hutter Phone : ++41 44 635 4491
Physical Chemistry Institute FAX : ++41 44 635 6838
University of Zurich E-mail: hut...@pci.uzh.ch
Winterthurerstrasse 190
CH-8057 Zurich, Switzerland
----------------------------------------------------------
Yes, hybrids also work in parallel. Have a look at the file Linux-
x86-64-g95.popt-libint which I just added to the cvs repository.
Cheers
Manuel Guidon