[CP2K:2683] a bug in the "cls_assign_core_states" subroutine in xas_methods.F

[zh]

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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