Changes needed in readDiagInfo in initial_read_module.f90

[tsuyoshi38]

For "Padding of Hamiltonian and overlap matrices", we need to change readDiagInfo in initial_read_module.f90. Now, I assume this will be done in two steps.

1. Introducing the enlarged size of Hamiltonian and overlap matrices, assuming that all other parameters (block_size_r etc.) are provided from a user.
2. The appropriate parameters for matrix diagonalization will be automatically set.

After the first step is finished, the changes in other routines will be implemented to allow having an enlarged size for Hamiltonian matrix. Then, the second step will be implemented. For the setting of parameters, another issue will be made just for the discussion.

[tsuyoshi38]

At present... the parameters are defined in the following way.

• proc_groups <= Diag.KProcGroups
• proc_rows, proc_cols <= proc_rows*proc_cols = numprocs (MPI processes) /proc_groups
• When introducing ELPA, we have an additional constraint for proc_rows and proc_cols
• block_size_r * (integer) * max(proc_rows, proc_cols) = matrix_size

Now, I assume we can use the same way to determine proc_groups, proc_rows & proc_cols, and users will set block_size_r and block_size_c (= block_size_r).

[davidbowler]

This has been done and implemented in v1.4