nat, iso, norbitals, ncix, natom 4 1 2 2 2 nkpt, nmat, nume 170 960 116 Qcomplex F lmax2, maxdim2, maxdim, maxsize 3 5 5 5 nindo 5 5 cidim 5 5 nl 1 1 ll, iorbital, cix, nind 2 1 1 5 2 2 2 5 csize 5 5 iSx 1 2 3 4 5 1 2 3 4 5 Sigind 1 0 0 0 0 0 2 0 0 0 0 0 3 0 0 0 0 0 4 0 0 0 0 0 5 1 0 0 0 0 0 2 0 0 0 0 0 3 0 0 0 0 0 4 0 0 0 0 0 5 EF, VOL 0.689661074401650 762.717902468909