From bfdfb546bd29d6d16d3cb2024f707f758c89a68f Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Thu, 4 May 2023 11:41:17 +0200 Subject: [PATCH] Fix pt2_max extra iterations --- src/cipsi/cipsi.irp.f | 8 +------- src/cipsi/stochastic_cipsi.irp.f | 8 +------- 2 files changed, 2 insertions(+), 14 deletions(-) diff --git a/src/cipsi/cipsi.irp.f b/src/cipsi/cipsi.irp.f index 88aaeae0..1279b5cd 100644 --- a/src/cipsi/cipsi.irp.f +++ b/src/cipsi/cipsi.irp.f @@ -128,13 +128,7 @@ subroutine run_cipsi if (qp_stop()) exit enddo - if (.not.qp_stop()) then - if (N_det < N_det_max) then - call diagonalize_CI - call save_wavefunction - call save_energy(psi_energy_with_nucl_rep, zeros) - endif - + if ((.not.qp_stop()).and.(N_det > N_det_max)) then if (do_pt2) then call pt2_dealloc(pt2_data) call pt2_dealloc(pt2_data_err) diff --git a/src/cipsi/stochastic_cipsi.irp.f b/src/cipsi/stochastic_cipsi.irp.f index b83e658a..deffaeb7 100644 --- a/src/cipsi/stochastic_cipsi.irp.f +++ b/src/cipsi/stochastic_cipsi.irp.f @@ -118,13 +118,7 @@ subroutine run_stochastic_cipsi if (qp_stop()) exit enddo - if (.not.qp_stop()) then - if (N_det < N_det_max) then - call diagonalize_CI - call save_wavefunction - call save_energy(psi_energy_with_nucl_rep, zeros) - endif - + if ((.not.qp_stop()).and.(N_det > N_det_max)) then call pt2_dealloc(pt2_data) call pt2_dealloc(pt2_data_err) call pt2_alloc(pt2_data, N_states)