Timing of the output of H and S matrices

[LiuXiaohui123321]

The output of the H and S matrices in the current program is at this location, and are only output when the charge density converges.

abacus-develop/source/module_esolver/esolver_ks_lcao.cpp

Line 822 in 48f2b5d

if (this->conv_elec)

If the out_mat_hs option is used in INPUT file, I think it's better to also output the matrices when the self-consistent iteration steps reach scf_nmax, even if the charge density doesn't converge.

[mohanchen]

Great idea! Could you implement this function? @LiuXiaohui123321

[LiuXiaohui123321]

Great idea! Could you implement this function? @LiuXiaohui123321

OK!