From e347ea6303a08399040284df5160d2136c471b99 Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Wed, 20 Feb 2019 11:24:38 +0100 Subject: [PATCH] Fixed bug with zero beta electrons --- src/cipsi/pt2_stoch_routines.irp.f | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/cipsi/pt2_stoch_routines.irp.f b/src/cipsi/pt2_stoch_routines.irp.f index fe99ab5c..bf78bb21 100644 --- a/src/cipsi/pt2_stoch_routines.irp.f +++ b/src/cipsi/pt2_stoch_routines.irp.f @@ -11,7 +11,7 @@ END_PROVIDER implicit none logical, external :: testTeethBuilding integer :: i,j - pt2_n_tasks_max = elec_beta_num*elec_beta_num + elec_alpha_num*elec_beta_num - n_core_orb*2 + pt2_n_tasks_max = elec_alpha_num*elec_alpha_num + elec_alpha_num*elec_beta_num - n_core_orb*2 pt2_n_tasks_max = min(pt2_n_tasks_max,1+N_det_generators/10000) call write_int(6,pt2_n_tasks_max,'pt2_n_tasks_max')