diff --git a/ocaml/.gitignore b/ocaml/.gitignore index 50a9344d..228bb7f6 100644 --- a/ocaml/.gitignore +++ b/ocaml/.gitignore @@ -14,6 +14,8 @@ Input_density_for_dft.ml Input_determinants.ml Input_dft_keywords.ml Input_dressing.ml +Input_firth_order_der.ml +Input_ijkl_ints_in_r3.ml Input_mo_one_e_ints.ml Input_mo_two_e_erf_ints.ml Input_mo_two_e_ints.ml diff --git a/src/dft_utils_in_r/dm_in_r.irp.f b/src/dft_utils_in_r/dm_in_r.irp.f index 8d277453..774061cf 100644 --- a/src/dft_utils_in_r/dm_in_r.irp.f +++ b/src/dft_utils_in_r/dm_in_r.irp.f @@ -93,7 +93,6 @@ end grad_dm_a(1,istate) = u_dot_v(aos_grad_array(1,1),aos_array_bis,ao_num) grad_dm_a(2,istate) = u_dot_v(aos_grad_array(1,2),aos_array_bis,ao_num) grad_dm_a(3,istate) = u_dot_v(aos_grad_array(1,3),aos_array_bis,ao_num) - grad_dm_a *= 2.d0 ! aos_grad_array_bis = \rho_ao * aos_grad_array ! beta density @@ -104,9 +103,10 @@ end grad_dm_b(1,istate) = u_dot_v(aos_grad_array(1,1),aos_array_bis,ao_num) grad_dm_b(2,istate) = u_dot_v(aos_grad_array(1,2),aos_array_bis,ao_num) grad_dm_b(3,istate) = u_dot_v(aos_grad_array(1,3),aos_array_bis,ao_num) - grad_dm_b *= 2.d0 ! aos_grad_array_bis = \rho_ao * aos_grad_array enddo + grad_dm_a *= 2.d0 + grad_dm_b *= 2.d0 end BEGIN_PROVIDER [double precision, one_e_dm_alpha_in_r, (n_points_integration_angular,n_points_radial_grid,nucl_num,N_states) ]