From 88036594924fb894610dcebc983f02fb77f78dba Mon Sep 17 00:00:00 2001 From: Yann Garniron Date: Thu, 12 Oct 2017 10:06:25 +0200 Subject: [PATCH] missing file... --- plugins/mrcepa0/mrcc_sto.irp.f | 27 +++++++++++++++++++++++++++ 1 file changed, 27 insertions(+) create mode 100644 plugins/mrcepa0/mrcc_sto.irp.f diff --git a/plugins/mrcepa0/mrcc_sto.irp.f b/plugins/mrcepa0/mrcc_sto.irp.f new file mode 100644 index 00000000..5c4d318d --- /dev/null +++ b/plugins/mrcepa0/mrcc_sto.irp.f @@ -0,0 +1,27 @@ +program mrsc2sub + implicit none + double precision, allocatable :: energy(:) + allocate (energy(N_states)) + + !!mrmode : 1=mrcepa0, 2=mrsc2 add, 3=mrcc + mrmode = 4 + + read_wf = .True. + SOFT_TOUCH read_wf + call set_generators_bitmasks_as_holes_and_particles + if (.True.) then + integer :: i,j + do j=1,N_states + do i=1,N_det + psi_coef(i,j) = CI_eigenvectors(i,j) + enddo + enddo + SOFT_TOUCH psi_coef + endif + call run(N_states,energy) + if(do_pt2)then + call run_pt2(N_states,energy) + endif + deallocate(energy) +end +