Fixed a bug in bas_bf2ce. It did not handle atoms without basis sets correctly. sf_ibs_ce2cnr returns the start and end of the shells of atom i. This is 0 and -1 for an empty (Bq or X) atom. This is used in sf_ibs_cn2bfr(1/2 (1 for start and 2 for end) ,0/-1 (0 for start and -1 for end), ibasis), hence looking for an element in (2,-1,ibasis), which does not return a valid number for 64 (does for 32 bit somehow). Put in the check if iend - istart + 1 .le. 0 then skip atom as it is empty.
Fixed a bug in bas_bf2ce. It did not handle atoms without basis sets correctly. sf_ibs_ce2cnr returns the start and end of the shells of atom i. This is 0 and -1 for an empty (Bq or X) atom. This is used in sf_ibs_cn2bfr(1/2 (1 for start and 2 for end) ,0/-1 (0 for start and -1 for end), ibasis), hence looking for an element in (2,-1,ibasis), which does not return a valid number for 64 (does for 32 bit somehow). Put in the check if iend - istart + 1 .le. 0 then skip atom as it is empty.



rangsimanketkaew/NWChem