diff --git a/src/cipsi/selection.irp.f b/src/cipsi/selection.irp.f index cf5b9965..551bd54f 100644 --- a/src/cipsi/selection.irp.f +++ b/src/cipsi/selection.irp.f @@ -29,7 +29,7 @@ subroutine update_pt2_and_variance_weights(pt2, variance, norm, N_st) double precision, intent(in) :: variance(N_st) double precision, intent(in) :: norm(N_st) - double precision :: avg, pt2_rpt2(N_st), element, dt, x + double precision :: avg, rpt2(N_st), element, dt, x integer :: k integer, save :: i_iter=0 integer, parameter :: i_itermax = 1 @@ -49,13 +49,13 @@ subroutine update_pt2_and_variance_weights(pt2, variance, norm, N_st) dt = 1.0d0 do k=1,N_st - ! PT2 + rPT2 - pt2_rpt2(k) = pt2(k)* (1.d0 + 1.d0/(1.d0 + norm(k))) + ! rPT2 + rpt2(k) = pt2(k)* (1.d0 + 1.d0/(1.d0 + norm(k))) enddo - avg = sum(pt2_rpt2(1:N_st)) / dble(N_st) - 1.d-32 ! Avoid future division by zero + avg = sum(pt2(1:N_st)) / dble(N_st) - 1.d-32 ! Avoid future division by zero do k=1,N_st - element = exp(dt*(pt2_rpt2(k)/avg -1.d0)) + element = exp(dt*(pt2(k)/avg -1.d0)) element = min(2.0d0 , element) element = max(0.5d0 , element) memo_pt2(k,i_iter) = element