No safeguard for oversize orbital counts

[jtkrogel]

QMCPACK currently crashes hard when more orbitals are requested in a determinant than are present in the ESHDF file. It should abort with a warning instead.

This issue is currently catching new users and has caused delays in production calculations.

[prckent]

Please confirm if the following statement is correct:

For example, the user has modified the "size" entry in the determinant below, and the pwscf.pscf.h5 file (in this case) does not have sufficient orbitals.

         <determinantset type="einspline" href="pwscf.pwscf.h5" tilematrix="1 0 0 0 1 0 0 0 1" twistnum="0" source="ion0" meshfactor="1.0" precision="double">
            <slaterdeterminant>
               <determinant id="updet" size="4">
                  <occupation mode="ground" spindataset="0"/>
               </determinant>
               <determinant id="downdet" size="4">
                  <occupation mode="ground" spindataset="0"/>
               </determinant>
            </slaterdeterminant>
         </determinantset>

[jtkrogel]

Yes. It is more of a risk in spin polarized situations when there can be a degree of user choice/input, i.e. a too large spin polarization requested, resulting in size for the up determinant being larger than the orbital count in the file.

[ye-luo]

Should have been fixed by #3485