From fedc20dc3113930f046e71423a00440aae9259f0 Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Tue, 4 Jun 2019 11:14:42 +0200 Subject: [PATCH] rPT2 matching instead of pt2 matching --- src/cipsi/cipsi.irp.f | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/cipsi/cipsi.irp.f b/src/cipsi/cipsi.irp.f index f0cab384..d5cf4085 100644 --- a/src/cipsi/cipsi.irp.f +++ b/src/cipsi/cipsi.irp.f @@ -65,7 +65,7 @@ subroutine run_cipsi do while ( & (N_det < N_det_max) .and. & - (maxval(abs(pt2(1:N_states))) > pt2_max) .and. & + (maxval(abs(rpt2(1:N_states))) > pt2_max) .and. & (correlation_energy_ratio <= correlation_energy_ratio_max) & ) write(*,'(A)') '--------------------------------------------------------------------------------'