[CP2K:2684] Re: a bug in the "cls_assign_core_states" subroutine in xas_methods.F
marci
marc... at pci.uzh.ch
Sat Apr 24 11:38:53 UTC 2010
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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