From 4f611f6adb14d0d1b3ab2a5bd5e16cdd0b4d628a Mon Sep 17 00:00:00 2001 From: Kazuya Ishimura Date: Mon, 26 Jul 2021 22:51:17 +0900 Subject: [PATCH] Change threshold in NPA --- src/prop.F90 | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/prop.F90 b/src/prop.F90 index 7cee93a..7723fe1 100644 --- 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)