Fix parsing issue for xtb-style constraint reference= (crest-lab#392)

grimme-lab · Jan 17, 2025 · cfbee30 · cfbee30
2 parents 40600d5 + 2375d31
commit cfbee30
Showing 1 changed file with 1 addition and 0 deletions.
diff --git a/src/parsing/parse_xtbinput.f90 b/src/parsing/parse_xtbinput.f90
@@ -138,6 +138,7 @@ subroutine get_xtb_constraint_block(env,blk)
 
       case ('reference')
         !> a reference geometry (must be the same molecule as the input)
+        call env%ref%to(mol)
         call molref%open(kv%rawvalue)
         if (any(mol%at(:) .ne. molref%at(:))) then
           write (stdout,'(a,/,a)') '**ERROR** while reading xtb-style input:',&