From d9e20245547ef26a05c8c3c6ad79b66114ab1dc3 Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Sat, 7 Mar 2020 11:40:42 +0100 Subject: [PATCH] Cleaning in CIPSI --- src/cipsi/cipsi.irp.f | 1 + src/cipsi/energy.irp.f | 2 -- 2 files changed, 1 insertion(+), 2 deletions(-) diff --git a/src/cipsi/cipsi.irp.f b/src/cipsi/cipsi.irp.f index ba922c49..a6ab6f8e 100644 --- a/src/cipsi/cipsi.irp.f +++ b/src/cipsi/cipsi.irp.f @@ -108,6 +108,7 @@ subroutine run_cipsi n_det_before = N_det to_select = int(sqrt(dble(N_states))*dble(N_det)*selection_factor) to_select = max(N_states_diag, to_select) + to_select = max(to_select,1) call ZMQ_selection(to_select, pt2, variance, norm) PROVIDE psi_coef diff --git a/src/cipsi/energy.irp.f b/src/cipsi/energy.irp.f index 0ae5ad79..37b29593 100644 --- a/src/cipsi/energy.irp.f +++ b/src/cipsi/energy.irp.f @@ -22,8 +22,6 @@ BEGIN_PROVIDER [ double precision, pt2_E0_denominator, (N_states) ] enddo else if (h0_type == "Barycentric") then pt2_E0_denominator(1:N_states) = barycentric_electronic_energy(1:N_states) - else if (h0_type == "Variance") then - pt2_E0_denominator(1:N_states) = psi_energy(1:N_states) !1.d0-nuclear_repulsion else if (h0_type == "SOP") then pt2_E0_denominator(1:N_states) = psi_energy(1:N_states) else