[CP2K:2685] Re: a bug in the "cls_assign_core_states" subroutine in xas_methods.F

[Hou Zhufeng]

Hi, Marci,

Thanks for your reply.  I will try it.

In the "SUBROUTINE xas" of the xas_methods.F, I found that a similar problem
should be fixed.  See the followings:

 415     DO iat = 1,nexc_atoms
 416       iatom = xas_env%exc_atoms(iat)
 417       ! determine which state has to be excited in the global list
 418       state_to_be_excited = state_of_atom(iat)

The lines 415 and 416 needs to be replaced with
        DO iat = 1,xas_control%nexc_atoms
              iatom = xas_control%exc_atoms(iat)

Best regards

Zh


On Sat, Apr 24, 2010 at 8:38 PM, marci <marc... at pci.uzh.ch> wrote:

> Hi zh
>
> there was indeed  a bug, but it was only a sort of typo in
> xas_env_type.
> Anyway, it should be fixed now. Just try your input with the
> new cvs version, and report any other possible problem.
> Thanks for pointing this out.
> marcella
>
> On Apr 24, 10:43 am, zh <vale... at gmail.com> wrote:
> > Dear CPK developers,
> >
> > For the latest version of cp2k (e.g., 2.1.223), if the value specified
> > for "STATE_SEARCH" in the XAS calculations is larger than 2, it will
> > lead to an error message as fellows:
> >
> >  LOCALIZE| The spread relative to a set of orbitals is computed
> >  LOCALIZE| Orbitals to be localized: Those with index between
> > 1 and        3
> >  LOCALIZE| Spread defined by the Berry phase operator
> >  LOCALIZE| The optimal unitary transformation is generated by the
> > Jacobi algorithm
> >
> >          Localize a sub-set of MOs with spin alpha, to better identify
> > the core states that have to be excited
> >
> >  The sub-set contains states from       1 to       3
> >           Spread Functional     sum_in -w_i ln(|z_in|^2)    sum_in
> > w_i(1-|z_in|^2)
> >     Initial Spread (Berry) :                   1.3768156742
> > 1.1122317318
> >          Localization by iterative Jacobi rotation
> >                       Iteration           Tolerance   Time
> >                Localization  for spin   1 converged in      2
> > iterations
> >           Spread Functional     sum_in -w_i ln(|z_in|^2)    sum_in
> > w_i(1-|z_in|^2)
> >     Total Spread (Berry) :                   1.3716326089
> > 1.1086930159
> > At line 1699 of file /opt/cp2k-2.1.223/makefiles/../src/xas_methods.F
> > Traceback: (Innermost first)
> > ............
> > Fortran runtime error: Array element out of bounds: 3 in (1:2), dim=1
> >
> > By comparing "xas_methods.F" in this new version with the one in the
> > old version(2.1.81) and testing my following modification, the above
> > error is caused by that the variables "nexc_search" and "nexc_atoms"
> > are not assigned before calling them in the subroutine
> > "cls_assign_core_states".
> >
> > In the subroutine "cls_assign_core_states", the following places are
> > needed to be updated:
> > 1.
> > 1664     CALL get_mo_set(mos(1)%mo_set, mo_coeff=mo_coeff,
> > maxocc=maxocc, nao=nao, homo=homo)
> > 1665
> > 1666     CALL get_xas_env(xas_env=xas_env,&
> >
> > The following two lines should be added to the line 1665:
> >               nexc_search = xas_control%nexc_search
> >               nexc_atoms  = xas_control%nexc_atoms
> > 2.
> > 1695       ! Assign the state to the closest atom
> > 1696       distmin = 100.0_dp
> > 1697
> > 1698       DO iat = 1,nexc_atoms
> >
> > The line 1698 should be replaced with
> >                DO iat = 1,xas_control%nexc_atoms
> >
> > 3.
> > 1741   ! In the set of states, assign the index of the state to be
> > excited for iatom
> > 1742     IF (output_unit>0) THEN
> > 1743           WRITE (UNIT=output_unit,FMT="(/,T10,A,/)")&
> > 1744            "List the atoms to be excited and the relative of MOs
> > index "
> > 1745     END IF
> > 1746     DO iat = 1,nexc_atoms
> > 1747       iatom = xas_env%exc_atoms(iat)
> >
> > The lines 1746 and 1747 should be replaced with
> >               DO iat = 1,xas_control%nexc_atoms
> >                     iatom = xas_control%exc_atoms(iat)
> >
> > Please check them.
> >
> > Best regards
> > zh
> >
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