[CP2K:3769] Printing of orbital basis set in spherical Gaussians

Ondrej Marsalek ondrej.... at gmail.com
Mon Apr 2 11:41:06 CEST 2012


Hi,

thanks a lot, that actually helped, this is what we need. Sorry that
we did not find it in the first place, but let me explain how we
missed and suggest some clearer output of basis set information.

We were using medium print level and some basis set information was
being printed out. That is the Cartesian basis set information printed
under the "ATOMIC KIND INFORMATION" header. Therefore, when seeing the
BASIS_SET keyword under SUBSYS/PRINT/KINDS, we were too hasty to think
that it corresponds to what is printed and missed that it defaults to
false. The keyword BASIS_SET has a description that says "controls the
printing of basis set information" but is only somewhat true, as it
controls the printing of the spherical basis set, while the printing
of the Cartesian basis set is simply enabled by SUBSYS/PRINT/KINDS
with no separate keyword. Further, the spherical basis set is printed
in the output before the "ATOMIC KIND INFORMATION" section of the
output, which is inconsistent with the position of the keyword in the
input. I would suggest putting  both types of basis set information
together and have a separate keyword for each, with clear
documentation.

Thank you for considering this,
Ondrej


On Tue, Mar 27, 2012 at 15:31,  <hut... at pci.uzh.ch> wrote:
> Hi
>
> If you have
>    &PRINT
>       &KINDS
>          BASIS_SET
>       &END KINDS
>    &END PRINT
> in the &SUBSYS section you should get both, the coefficients
> for the spherical and the cartesian functions.
>
> spherical --> write_gto_basis_set
>
> cartesian --> write_orb_basis_set
>
> write_gto_basis_set is called by write_gto_basis_sets in
> atomic_kind_types.F
>
> regards
>
> Juerg Hutter
>
>
> --------------------------------------------------------------
> Juerg Hutter                         Phone : ++41 44 635 4491
> Physical Chemistry Institute   FAX   : ++41 44 635 6838
> University of Zurich               E-mail:  hut... at pci.uzh.ch
> Winterthurerstrasse 190
> CH-8057 Zurich, Switzerland
> ---------------------------------------------------------------
>
> -----cp... at googlegroups.com wrote: -----
> To: cp... at googlegroups.com
> From: Ondrej Marsalek
> Sent by: cp... at googlegroups.com
> Date: 03/27/2012 02:51PM
> Subject: [CP2K:3767] Printing of orbital basis set in spherical Gaussians
>
> Dear all,
>
> to go back to the problem of printing a consistent combination of
> basis set information and Kohn-Sham orbitals in spherical Gaussians,
> let me try to make it as specific as possible.
>
> The function write_orb_basis_set in basis_set_types.F currently writes
> out basis set information in Cartesian Gaussians based on data in
> orb_basis_set (of type gto_basis_set_type), using the following loop:
>
>        DO iset=1,orb_basis_set%nset
>           DO ishell=1,orb_basis_set%nshell(iset)
>              WRITE (UNIT=output_unit,FMT="(A)") ""
>              DO ico=1,nco(orb_basis_set%l(ishell,iset))
>                 icgf = icgf + 1
>                 WRITE (UNIT=output_unit,&
>                      FMT="(T25,I3,4X,I4,3X,A12,(T51,2F15.6))")&
>                      iset,ishell,orb_basis_set%cgf_symbol(icgf),&
>                      (orb_basis_set%zet(ipgf,iset),&
>                      orb_basis_set%norm_cgf(icgf)*&
>                      orb_basis_set%gcc(ipgf,ishell,iset),&
>                      ipgf=1,orb_basis_set%npgf(iset))
>              END DO
>           END DO
>        END DO
>
> What I would like to get is the orbital basis set in spherical
> Gaussians, to go together with the MOs printed out in spherical
> Gaussians. As spherical Gaussians is how the basis set is interpreted
> and there seem to be some data of this kind in gto_basis_set_type, I
> would think this is not much of a problem. We are unfortunately not
> able to do this currently in our group, as it is not clear how to get
> the information from gto_basis_set_type without documentation of
> knowledge of CP2K internals. What I can offer in return for any help
> or guidance in this is a tool (which we plan to write) to convert this
> information (once available) to Molden or similar format so that the
> LCAO Kohn-Sham wavefunction from CP2K can be submitted to population
> analysis and other processing with available tools.
>
> Thanks a lot,
> Ondrej
>
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