Change threshold in NPA

cmsi · Jul 26, 2021 · 4f611f6 · 4f611f6
1 parent 1584c88
commit 4f611f6
Showing 1 changed file with 1 addition and 1 deletion.
diff --git a/src/prop.F90 b/src/prop.F90
@@ -1295,7 +1295,7 @@ subroutine calcprenao2(pnao,snao,trans,worktrans,work,wnao,maxang,maxsize,infoba
  integer,intent(out) :: list2(databasisnpa2%nao), numlnrb, numsnrb
  integer :: iatom, iang, ishell, jshell, iao, jao, numshell, nao
  integer :: locnrbshell, listtmp(databasisnpa2%nao), loclnrb, locsnrb
- real(8),parameter :: zero=0.0D+00, one=1.0D+00, wthresh=1.0D-02
+ real(8),parameter :: zero=0.0D+00, one=1.0D+00, wthresh=1.0D-03
  real(8),intent(inout) :: pnao(databasisnpa2%nao,databasisnpa2%nao)
  real(8),intent(inout) :: snao(databasisnpa2%nao,databasisnpa2%nao)
  real(8),intent(inout) :: trans(databasisnpa2%nao,databasisnpa2%nao)