program compute_deltamu_right implicit none my_grid_becke = .True. PROVIDE tc_grid1_a tc_grid1_r my_n_pt_r_grid = tc_grid1_r my_n_pt_a_grid = tc_grid1_a touch my_grid_becke my_n_pt_r_grid my_n_pt_a_grid read_wf = .True. touch read_wf PROVIDE N_int call delta_right() end ! --- subroutine delta_right() implicit none integer :: k double precision, allocatable :: delta(:,:) print *, j1b_type print *, j1b_pen print *, mu_erf allocate( delta(N_det,N_states) ) delta = 0.d0 do k = 1, N_states !do k = 1, 1 ! get < I_left | H_mu - H | psi_right > !call get_h_bitc_right(psi_det, psi_r_coef_bi_ortho(:,k), N_det, N_int, delta(:,k)) call get_delta_bitc_right(psi_det, psi_r_coef_bi_ortho(:,k), N_det, N_int, delta(:,k)) ! order as QMCCHEM call dset_order(delta(:,k), psi_bilinear_matrix_order, N_det) enddo ! call ezfio_set_dmc_dress_dmc_delta_h(delta) deallocate(delta) return end subroutine delta_right ! ---