diff --git a/src/Davidson/davidson_parallel.irp.f b/src/Davidson/davidson_parallel.irp.f index ffff35e7..110366e0 100644 --- a/src/Davidson/davidson_parallel.irp.f +++ b/src/Davidson/davidson_parallel.irp.f @@ -306,9 +306,14 @@ subroutine H_S2_u_0_nstates_zmq(v_0,s_0,u_0,N_st,sze) call new_parallel_job(zmq_to_qp_run_socket,zmq_socket_pull,'davidson') + integer :: N_states_diag_save + N_states_diag_save = N_states_diag + N_states_diag = N_st if (zmq_put_N_states_diag(zmq_to_qp_run_socket, 1) == -1) then stop 'Unable to put N_states_diag on ZMQ server' endif + N_states_diag = N_states_diag_save + if (zmq_put_psi(zmq_to_qp_run_socket,1) == -1) then stop 'Unable to put psi on ZMQ server' endif diff --git a/src/Davidson/diagonalize_CI.irp.f b/src/Davidson/diagonalize_CI.irp.f index 39edad18..d7a9d54a 100644 --- a/src/Davidson/diagonalize_CI.irp.f +++ b/src/Davidson/diagonalize_CI.irp.f @@ -56,13 +56,6 @@ END_PROVIDER if (diag_algorithm == "Davidson") then -! call davidson_diag(psi_det,CI_eigenvectors,CI_electronic_energy, & -! size(CI_eigenvectors,1), & -! N_det,min(N_det,N_states),min(N_det,N_states_diag),N_int,6) -! -! call u_0_S2_u_0(CI_eigenvectors_s2,CI_eigenvectors,N_det,psi_det,N_int,& -! min(N_det,N_states_diag),size(CI_eigenvectors,1)) - call davidson_diag_HS2(psi_det,CI_eigenvectors, CI_eigenvectors_s2, & size(CI_eigenvectors,1),CI_electronic_energy, & N_det,min(N_det,N_states),min(N_det,N_states_diag),N_int,0) diff --git a/src/Iterations/iterations.irp.f b/src/Iterations/iterations.irp.f index a3f6f280..f4c90769 100644 --- a/src/Iterations/iterations.irp.f +++ b/src/Iterations/iterations.irp.f @@ -28,9 +28,9 @@ subroutine save_iterations(e_, pt2_,n_) energy_iterations(1:N_states,N_iter) = e_(1:N_states) pt2_iterations(1:N_states,N_iter) = pt2_(1:N_states) n_det_iterations(N_iter) = n_ + call ezfio_set_iterations_N_iter(N_iter) call ezfio_set_iterations_energy_iterations(energy_iterations) call ezfio_set_iterations_pt2_iterations(pt2_iterations) call ezfio_set_iterations_n_det_iterations(n_det_iterations) - call ezfio_set_iterations_N_iter(N_iter) end