From 4dda44e324ce4937b569af11245e9fa2f0103c0a Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Mon, 4 Apr 2016 12:43:50 +0200 Subject: [PATCH] Added swap_mos program --- src/MO_Basis/swap_mos.irp.f | 14 ++++++++++++++ 1 file changed, 14 insertions(+) create mode 100644 src/MO_Basis/swap_mos.irp.f diff --git a/src/MO_Basis/swap_mos.irp.f b/src/MO_Basis/swap_mos.irp.f new file mode 100644 index 00000000..df0dc64d --- /dev/null +++ b/src/MO_Basis/swap_mos.irp.f @@ -0,0 +1,14 @@ +program swap_mos + implicit none + integer :: i,j, i1, i2 + double precision :: x + print *, 'MOs to swap?' + read(*,*) i1, i2 + do i=1,ao_num_align + x = mo_coef(i,i1) + mo_coef(i,i1) = mo_coef(i,i2) + mo_coef(i,i2) = x + enddo + call save_mos + +end