From 9c94916ad172c1555f1df79726deaae363a43a9f Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Fri, 11 Dec 2015 15:09:19 +0100 Subject: [PATCH] Print error in configure for travis --- configure | 4 ++-- plugins/Perturbation/pt2_equations.irp.f | 6 +++--- 2 files changed, 5 insertions(+), 5 deletions(-) diff --git a/configure b/configure index 77d395eb..3a76ca4f 100755 --- a/configure +++ b/configure @@ -196,8 +196,8 @@ def check_output(*popenargs, **kwargs): cmd = popenargs[0] error = subprocess.CalledProcessError(retcode, cmd) error.output = output -# print output -# print unused_err + print output + print unused_err raise error return output diff --git a/plugins/Perturbation/pt2_equations.irp.f b/plugins/Perturbation/pt2_equations.irp.f index 8e40d0fd..68ce9836 100644 --- a/plugins/Perturbation/pt2_equations.irp.f +++ b/plugins/Perturbation/pt2_equations.irp.f @@ -123,8 +123,8 @@ subroutine pt2_moller_plesset ($arguments) call get_excitation(ref_bitmask,det_pert,exc,degree,phase,Nint) if (degree == 2) then call decode_exc(exc,degree,h1,p1,h2,p2,s1,s2) - delta_e = (Fock_matrix_diag_mo(h1) + Fock_matrix_diag_mo(h2)) - & - (Fock_matrix_diag_mo(p1) + Fock_matrix_diag_mo(p2)) + delta_e = (Fock_matrix_diag_mo(h1) - Fock_matrix_diag_mo(p1)) + & + (Fock_matrix_diag_mo(h2) - Fock_matrix_diag_mo(p2)) delta_e = 1.d0/delta_e else if (degree == 1) then call decode_exc(exc,degree,h1,p1,h2,p2,s1,s2) @@ -142,7 +142,7 @@ subroutine pt2_moller_plesset ($arguments) i_H_psi_array(:) = 0.d0 h = 0.d0 endif - do i =1,n_st + do i =1,N_st H_pert_diag(i) = h c_pert(i) = i_H_psi_array(i) *delta_e e_2_pert(i) = c_pert(i) * i_H_psi_array(i)