Add check for energy range in pDOS being compatible with bands written out

[davidbowler]

At the moment we don't check whether the energy range requested when generating projected DOS lies within the energy range of the bands which were written out.

[tsuyoshi38]

I have been suffering from the problem related to this.
I set the exactly same values for printing out by CONQUEST (IO.xxx) and for the PostProcess (Process.xxx), as in the followings

(Conquest_input for Conquest)
IO.min_wf_E -1.0
IO.max_wf_E 0.5
(Conquest_input for PostProcessCQ)
Process.min_DOS_E -1.0
Process.max_DOS_E 0.5

But, I have found a problem (NaN in Atom***DOS.dat) with this setting.
Now, I have realized that this comes from the inconsistency in the energy range due to the smearing for each eigenstate.
This is already considered, but I think there is a problem (bug?) here.

I believe it is better to change the following lines (line 343 and 344) in process_module.f90
E_DOS_min = E_DOS_min - four*sigma_DOS
E_DOS_max = E_DOS_max + four*sigma_DOS
into
E_DOS_min = E_DOS_min + four*sigma_DOS
E_DOS_max = E_DOS_max - four*sigma_DOS

Of course, there are no problems if we set the energy range considering these aspects.
But.. Is it okay to change the code as written above ?

[davidbowler]

The lines are here:

CONQUEST-release/tools/PostProcessing/process_module.f90

Lines 342 to 343 in 32725f8

	E_DOS_min = E_DOS_min - four*sigma_DOS
	E_DOS_max = E_DOS_max + four*sigma_DOS

The way that they are written assumes that the energy range written out exceeds the energy range of the DOS, I think. I think that the change you propose is safer, certainly. Please go ahead with a pull request if you like.

[ayakon]

I have encountered several problems related to this, too.

To make the ranges given in Conquest_input and actually set in the process clear, I would like to modify the output,
showing absolue values (and relative values when flag_wf_range_Ef and flag_procwf_range_Ef are true).

I also would like to change the variables names in subroutines "process_dos" and "process_pdos", to
keep the E_dos_max/min to the original values those given in the input file and use Emax/min for the modified values,
as like as in subroutine "read_eigenvalues" etc.