From bc71a23ffb963234fe9b5652a248a832dc4c56bf Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Tue, 4 Jan 2022 12:53:34 +0100 Subject: [PATCH] Bug in molden + bug in print --- src/cipsi/pt2_stoch_routines.irp.f | 2 +- src/tools/molden.irp.f | 2 +- 2 files changed, 2 insertions(+), 2 deletions(-) diff --git a/src/cipsi/pt2_stoch_routines.irp.f b/src/cipsi/pt2_stoch_routines.irp.f index 3fa2641a..14b1d060 100644 --- a/src/cipsi/pt2_stoch_routines.irp.f +++ b/src/cipsi/pt2_stoch_routines.irp.f @@ -131,7 +131,7 @@ subroutine ZMQ_pt2(E, pt2_data, pt2_data_err, relative_error, N_in) PROVIDE psi_bilinear_matrix_transp_rows_loc psi_bilinear_matrix_transp_columns PROVIDE psi_bilinear_matrix_transp_order psi_selectors_coef_transp psi_det_sorted PROVIDE psi_det_hii selection_weight pseudo_sym - PROVIDE n_act_orb n_inact_orb n_core_orb n_virt_orb n_del_orb seniority_max + PROVIDE list_act list_inact list_core list_virt list_del seniority_max PROVIDE excitation_beta_max excitation_alpha_max excitation_max if (h0_type == 'CFG') then diff --git a/src/tools/molden.irp.f b/src/tools/molden.irp.f index 417b25ad..830a141e 100644 --- a/src/tools/molden.irp.f +++ b/src/tools/molden.irp.f @@ -52,8 +52,8 @@ program molden l += 1 if (l > ao_num) exit enddo - write(i_unit_output,*)'' enddo + write(i_unit_output,*)'' enddo