From 6dfb4d3d00a8f5cc6c14f0eec7a211b5a20234ca Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Tue, 28 May 2019 09:20:40 +0200 Subject: [PATCH] Added overwrite_with_cas --- stable/cassd/overwrite_with_cas.irp.f | 8 ++++++++ stable/utilities/print_basis.irp.f | 12 ++++++++++++ 2 files changed, 20 insertions(+) create mode 100644 stable/cassd/overwrite_with_cas.irp.f create mode 100644 stable/utilities/print_basis.irp.f diff --git a/stable/cassd/overwrite_with_cas.irp.f b/stable/cassd/overwrite_with_cas.irp.f new file mode 100644 index 0000000..f8a1b83 --- /dev/null +++ b/stable/cassd/overwrite_with_cas.irp.f @@ -0,0 +1,8 @@ +program overwrite_w_cas + read_wf = .True. + TOUCH read_wf + call extract_cas + call save_wavefunction +end + + diff --git a/stable/utilities/print_basis.irp.f b/stable/utilities/print_basis.irp.f new file mode 100644 index 0000000..61266d6 --- /dev/null +++ b/stable/utilities/print_basis.irp.f @@ -0,0 +1,12 @@ +program print_basis + implicit none + BEGIN_DOC +! Truncate the wave function + END_DOC + integer :: i,j + do i=1,ao_num + do j=1,ao_prim_num(i) + print *, i, j, ao_coef_normalized(i,j), ao_expo(i,j) + enddo + enddo +end