diff --git a/src/cipsi/selection.irp.f b/src/cipsi/selection.irp.f index cf5b9965..f6350a66 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 @@ -46,16 +46,16 @@ subroutine update_pt2_and_variance_weights(pt2, variance, norm, N_st) i_iter = 1 endif - dt = 1.0d0 + dt = 2.0d0 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 + 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 @@ -71,6 +71,12 @@ subroutine update_pt2_and_variance_weights(pt2, variance, norm, N_st) variance_match_weight(k) *= product(memo_variance(k,:)) enddo + if (N_det < 100) then + ! For tiny wave functions, weights are 1.d0 + pt2_match_weight(:) = 1.d0 + variance_match_weight(:) = 1.d0 + endif + threshold_davidson_pt2 = min(1.d-6, & max(threshold_davidson, 1.e-1 * PT2_relative_error * minval(abs(pt2(1:N_states)))) ) @@ -326,7 +332,7 @@ subroutine select_singles_and_doubles(i_generator,hole_mask,particle_mask,fock_d i = psi_bilinear_matrix_rows(l_a) if (nt + exc_degree(i) <= 4) then idx = psi_det_sorted_order(psi_bilinear_matrix_order(l_a)) - if (psi_average_norm_contrib_sorted(idx) > 0.d0) then + if (psi_average_norm_contrib_sorted(idx) > 1.d-20) then indices(k) = idx k=k+1 endif @@ -350,7 +356,7 @@ subroutine select_singles_and_doubles(i_generator,hole_mask,particle_mask,fock_d idx = psi_det_sorted_order( & psi_bilinear_matrix_order( & psi_bilinear_matrix_transp_order(l_a))) - if (psi_average_norm_contrib_sorted(idx) > 0.d0) then + if (psi_average_norm_contrib_sorted(idx) > 1.d-20) then indices(k) = idx k=k+1 endif