Modify bug in Ba and La ECP

cmsi · Aug 8, 2021 · 518b728 · 518b728
1 parent 7477cf0
commit 518b728
Showing 1 changed file with 2 additions and 2 deletions.
diff --git a/src/ecpfunc.F90 b/src/ecpfunc.F90
@@ -805,12 +805,12 @@ subroutine ecplanl2(iatom,iprim,numatomic,databasis,datacomp)
 ! Set Cs - La, Hf - Bi ECP functions
 !
  case(55:57,72:83)
- if(numatomic(iatom) <= 55) then
+ if(numatomic(iatom) <= 57) then
  databasis%maxangecp(iatom)= 3
  else
  databasis%maxangecp(iatom)= 4
  endif
- if(numatomic(iatom) <= 55) then
+ if(numatomic(iatom) <= 57) then
  databasis%izcore(iatom)= 46
  elseif(numatomic(iatom) <= 79) then
  databasis%izcore(iatom)= 60