Fixed a bug for the outout of eivenvalues in td_write.F90.
Description
There was a bug for the output of td.general/eigenvalues
. In the original code, the root MPI process does not properly gather the information from the other processes. As a result, incorrect information was output to td.general/eigenvalues
.
Furthermore, the required information for the output has been already shared via comm_allreduce
in the calculate_eigenvalues
routine. Hence, I simply removed the unnecessary MPI communication in td_write.F90
and add the direct substitution.
News snippet
Fixed a bug for the output of eivenvalues in the time-dependent run.
Checklist
-
I have checked that my code follows the Octopus coding standards -
I have added tests for all the new features added in this request.