From ba1f94d13dff9915eedda8b8bcb51fd6e899fad9 Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Fri, 25 May 2018 16:42:53 +0200 Subject: [PATCH] Fixed state-averaged weights --- src/Determinants/density_matrix.irp.f | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/src/Determinants/density_matrix.irp.f b/src/Determinants/density_matrix.irp.f index 44d26346..a4e5f5f0 100644 --- a/src/Determinants/density_matrix.irp.f +++ b/src/Determinants/density_matrix.irp.f @@ -390,17 +390,17 @@ BEGIN_PROVIDER [ double precision, state_average_weight, (N_states) ] END_DOC logical :: exists + state_average_weight(:) = 1.d0 if (use_l3_weight) then state_average_weight(:) = l3_weight(:) else - state_average_weight(:) = 1.d0 call ezfio_has_determinants_state_average_weight(exists) if (exists) then call ezfio_get_determinants_state_average_weight(state_average_weight) endif - state_average_weight(:) = state_average_weight(:)+1.d-31 - state_average_weight(:) = state_average_weight(:)/(sum(state_average_weight(:))) endif + state_average_weight(:) = state_average_weight(:)+1.d-31 + state_average_weight(:) = state_average_weight(:)/(sum(state_average_weight(:))) END_PROVIDER