Add error message for MP2 NPA

cmsi · Aug 8, 2021 · d29b4df · d29b4df
1 parent 518b728
commit d29b4df
Showing 1 changed file with 7 additions and 1 deletion.
diff --git a/src/main.F90 b/src/main.F90
@@ -253,7 +253,13 @@ subroutine setdetails(datajob,datamol,databasis,datacomp)
  endif
 !
  select case(datajob%pop)
- case('MULLIKEN','NPA','NBO','NONE','')
+ case('MULLIKEN','NONE','')
+ case('NPA','NBO')
+ if(datajob%method == 'MP2') then
+ write(datacomp%iout,'(" Error! This program does not support MP2 ",a3," calculation.")') &
+& datajob%pop
+ call iabort(datacomp)
+ endif
  case default
  write(datacomp%iout,'(" Error! This program does not support pop= ", a16,".")') datajob%pop
  call iabort(datacomp)