diff --git a/src/nwdft/grid/grid_acc_def.F b/src/nwdft/grid/grid_acc_def.F index a3080b34a0..6dfd193d91 100644 --- a/src/nwdft/grid/grid_acc_def.F +++ b/src/nwdft/grid/grid_acc_def.F @@ -25,7 +25,8 @@ c double precision grid_acc(num_gridtypes) double precision job_grid_acc character*16 element - character*16 tag + character*16 tag, tag_mod + integer lenb double precision eps parameter (eps = 1.d-20) data gridtypes /'xcoarse', 'coarse', 'medium', 'fine', 'xfine', @@ -418,7 +419,10 @@ c c hack for nbo if(tag(3:4).eq.'gh') iptr=5 if(tag(1:1).eq.'X'.or.tag(1:1).eq.'x') iptr=2 - if (.not. geom_tag_to_element(tag(iptr:), symbol, + lenb=inp_strlen(tag) + tag_mod=' ' + tag_mod(1:lenb-iptr+1)=tag(iptr:lenb) + if (.not. geom_tag_to_element(tag_mod, symbol, & element, i_atomic_number)) then if (inp_compare(.false.,tag(1:2),'bq')) then i_atomic_number = 0 diff --git a/src/nwdft/grid/grid_atom_type_info.F b/src/nwdft/grid/grid_atom_type_info.F index 586a8cb726..08e3ba2a16 100644 --- a/src/nwdft/grid/grid_atom_type_info.F +++ b/src/nwdft/grid/grid_atom_type_info.F @@ -26,7 +26,8 @@ c logical same_atom, same_bq, isbq c character*16 element - character*16 tag + character*16 tag,tag_mod + integer lenb character*2 symbol c logical lnewtype @@ -179,7 +180,10 @@ c Hence they should always have i_atomic_number .eq. 0 c no matter what follows the X. c if(tag(1:1).eq.'X'.or.tag(1:1).eq.'x') iptr=2 - if (.not. geom_tag_to_element(tag(iptr:), symbol, + lenb=inp_strlen(tag) + tag_mod=' ' + tag_mod(1:lenb-iptr+1)=tag(iptr:lenb) + if (.not. geom_tag_to_element(tag_mod, symbol, & element, i_atomic_number)) then if (inp_compare(.false.,tag(1:2),'bq')) then if(bqdontcare) then