Modify output format in MP2 gradient

cmsi · Aug 9, 2021 · 5cef77b · 5cef77b
1 parent d8d5cb0
commit 5cef77b
Showing 1 changed file with 1 addition and 1 deletion.
diff --git a/src/mp2grad.F90 b/src/mp2grad.F90
@@ -211,7 +211,7 @@ subroutine calcgradrmp2(cmo,energymo,xint,egrad,nproc,myrank, &
 !
  if(datacomp%master) then
  write(datacomp%iout,'(" -------------------------------------------------")')
- write(datacomp%iout,'("  Energy (Hartree)")')
+ write(datacomp%iout,'(" Energy (Hartree)")')
  write(datacomp%iout,'(" -------------------------------------------------")')
  write(datacomp%iout,'(" HF Energy =",f17.9)')datamol%escf
  write(datacomp%iout,'(" MP2 Correlation Energy =",f17.9)')datamol%emp2