[CP2K:2686] Re: a bug in the "cls_assign_core_states" subroutine in xas_methods.F

[Hou Zhufeng]

Hi, Marci,

Just now I try the new cvs version (i.e., 2.1.231),  this version works
well. Thanks for your improvement.

Best regards
zh

On Sun, Apr 25, 2010 at 8:03 PM, Hou Zhufeng <vale... at gmail.com> wrote:

> 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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