From 38933ba9c8566e1a1ebb0763a92d5617ea9b38cb Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Fri, 13 Jul 2018 11:36:50 +0200 Subject: [PATCH] Fixed explosion of population for BeH --- src/SAMPLING/srmc_step.irp.f | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/src/SAMPLING/srmc_step.irp.f b/src/SAMPLING/srmc_step.irp.f index cdcf7c3..e32f076 100644 --- a/src/SAMPLING/srmc_step.irp.f +++ b/src/SAMPLING/srmc_step.irp.f @@ -143,7 +143,6 @@ END_SHELL logical :: accepted call brownian_step(p,q,accepted,delta_x) - if ( psi_value * psi_value_save(i_walk) >= 0.d0 ) then ! delta = (E_loc+E_loc_save(1,i_walk))*0.5d0 ! delta = (5.d0 * E_loc + 8.d0 * E_loc_save(1,i_walk) - E_loc_save(2,i_walk))/12.d0 @@ -186,6 +185,8 @@ END_SHELL ! ! endif + + if ( (psi_value * psi_value_save(i_walk) >= 0.d0).and.(srmc_weight(i_walk) > 1.d-4) ) then elec_coord(elec_num+1,1) += p*time_step elec_coord(elec_num+1,2) = E_loc elec_coord(elec_num+1,3) = srmc_weight(i_walk) * srmc_pop_weight_mult