[CP2K:2684] Re: a bug in the "cls_assign_core_states" subroutine in xas_methods.F

[marci]

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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