diff --git a/src/becke_numerical_grid/grid_becke_vector.irp.f b/src/becke_numerical_grid/grid_becke_vector.irp.f index 8982fe83..0386f3c6 100644 --- a/src/becke_numerical_grid/grid_becke_vector.irp.f +++ b/src/becke_numerical_grid/grid_becke_vector.irp.f @@ -1,10 +1,13 @@ BEGIN_PROVIDER [integer, n_points_final_grid] - implicit none + BEGIN_DOC ! Number of points which are non zero END_DOC - integer :: i,j,k,l + + implicit none + integer :: i, j, k, l + n_points_final_grid = 0 do j = 1, nucl_num do i = 1, n_points_radial_grid -1 @@ -16,9 +19,11 @@ BEGIN_PROVIDER [integer, n_points_final_grid] enddo enddo enddo - print*,'n_points_final_grid = ',n_points_final_grid - print*,'n max point = ',n_points_integration_angular*(n_points_radial_grid*nucl_num - 1) + + print*,' n_points_final_grid = ', n_points_final_grid + print*,' n max point = ', n_points_integration_angular*(n_points_radial_grid*nucl_num - 1) call ezfio_set_becke_numerical_grid_n_points_final_grid(n_points_final_grid) + END_PROVIDER ! --- @@ -41,6 +46,10 @@ END_PROVIDER implicit none integer :: i, j, k, l, i_count double precision :: r(3) + double precision :: wall0, wall1 + + call wall_time(wall0) + print *, ' Providing final_grid_points ...' i_count = 0 do j = 1, nucl_num @@ -65,6 +74,10 @@ END_PROVIDER FREE grid_points_per_atom FREE final_weight_at_r + call wall_time(wall1) + print *, ' wall time for final_grid_points,', wall1 - wall0 + call print_memory_usage() + END_PROVIDER ! --- diff --git a/src/bi_ort_ints/bi_ort_ints.irp.f b/src/bi_ort_ints/bi_ort_ints.irp.f index bb0424cd..e64892d7 100644 --- a/src/bi_ort_ints/bi_ort_ints.irp.f +++ b/src/bi_ort_ints/bi_ort_ints.irp.f @@ -1,22 +1,35 @@ +! --- + program bi_ort_ints - implicit none + BEGIN_DOC -! TODO : Put the documentation of the program here + ! TODO : Put the documentation of the program here END_DOC + + implicit none + my_grid_becke = .True. - my_n_pt_r_grid = 10 - my_n_pt_a_grid = 14 - touch my_grid_becke my_n_pt_r_grid my_n_pt_a_grid + !my_n_pt_r_grid = 10 + !my_n_pt_a_grid = 14 + my_n_pt_r_grid = 30 + my_n_pt_a_grid = 50 + touch my_grid_becke my_n_pt_r_grid my_n_pt_a_grid + ! call test_3e ! call test_5idx ! call test_5idx2 - call test_4idx + !call test_4idx + call test_4idx2() end subroutine test_5idx2 PROVIDE three_e_5_idx_cycle_2_bi_ort end +subroutine test_4idx2() + PROVIDE three_e_4_idx_direct_bi_ort +end + subroutine test_3e implicit none integer :: i,k,j,l,m,n,ipoint diff --git a/src/bi_ort_ints/semi_num_ints_mo.irp.f b/src/bi_ort_ints/semi_num_ints_mo.irp.f index 6354b393..355fa38f 100644 --- a/src/bi_ort_ints/semi_num_ints_mo.irp.f +++ b/src/bi_ort_ints/semi_num_ints_mo.irp.f @@ -54,7 +54,7 @@ BEGIN_PROVIDER [ double precision, mo_v_ki_bi_ortho_erf_rk_cst_mu_transp, (n_poi enddo enddo -! FREE mo_v_ki_bi_ortho_erf_rk_cst_mu + !FREE mo_v_ki_bi_ortho_erf_rk_cst_mu END_PROVIDER @@ -161,8 +161,8 @@ BEGIN_PROVIDER [ double precision, int2_grad1_u12_bimo_transp, (mo_num, mo_num, PROVIDE mo_l_coef mo_r_coef PROVIDE int2_grad1_u12_ao_transp - print *, ' providing int2_grad1_u12_bimo_transp' - call wall_time(wall0) + !print *, ' providing int2_grad1_u12_bimo_transp' + !call wall_time(wall0) !$OMP PARALLEL & !$OMP DEFAULT (NONE) & @@ -180,9 +180,9 @@ BEGIN_PROVIDER [ double precision, int2_grad1_u12_bimo_transp, (mo_num, mo_num, !$OMP END DO !$OMP END PARALLEL - call wall_time(wall1) - print *, ' Wall time for providing int2_grad1_u12_bimo_transp',wall1 - wall0 - call print_memory_usage() + !call wall_time(wall1) + !print *, ' Wall time for providing int2_grad1_u12_bimo_transp',wall1 - wall0 + !call print_memory_usage() END_PROVIDER @@ -194,8 +194,8 @@ BEGIN_PROVIDER [ double precision, int2_grad1_u12_bimo_t, (n_points_final_grid, integer :: i, j, ipoint double precision :: wall0, wall1 - call wall_time(wall0) - print *, ' Providing int2_grad1_u12_bimo_t ...' + !call wall_time(wall0) + !print *, ' Providing int2_grad1_u12_bimo_t ...' PROVIDE mo_l_coef mo_r_coef PROVIDE int2_grad1_u12_bimo_transp @@ -212,9 +212,9 @@ BEGIN_PROVIDER [ double precision, int2_grad1_u12_bimo_t, (n_points_final_grid, FREE int2_grad1_u12_bimo_transp - call wall_time(wall1) - print *, ' wall time for int2_grad1_u12_bimo_t,', wall1 - wall0 - call print_memory_usage() + !call wall_time(wall1) + !print *, ' wall time for int2_grad1_u12_bimo_t,', wall1 - wall0 + !call print_memory_usage() END_PROVIDER diff --git a/src/bi_ortho_mos/bi_ort_mos_in_r.irp.f b/src/bi_ortho_mos/bi_ort_mos_in_r.irp.f index 8667683e..25572854 100644 --- a/src/bi_ortho_mos/bi_ort_mos_in_r.irp.f +++ b/src/bi_ortho_mos/bi_ort_mos_in_r.irp.f @@ -47,8 +47,6 @@ BEGIN_PROVIDER[double precision, mos_r_in_r_array_transp, (n_points_final_grid, enddo enddo - FREE mos_r_in_r_array - END_PROVIDER ! --- @@ -133,8 +131,6 @@ BEGIN_PROVIDER[double precision, mos_l_in_r_array_transp, (n_points_final_grid,m enddo enddo - FREE mos_l_in_r_array - END_PROVIDER ! --- diff --git a/src/tc_bi_ortho/slater_tc_opt.irp.f b/src/tc_bi_ortho/slater_tc_opt.irp.f index 42c59308..7acb0d0f 100644 --- a/src/tc_bi_ortho/slater_tc_opt.irp.f +++ b/src/tc_bi_ortho/slater_tc_opt.irp.f @@ -20,7 +20,7 @@ subroutine provide_all_three_ints_bi_ortho() PROVIDE three_e_4_idx_direct_bi_ort three_e_4_idx_cycle_1_bi_ort three_e_4_idx_exch23_bi_ort three_e_4_idx_exch13_bi_ort endif - if(.not. double_normal_ord. and. three_e_5_idx_term) then + if(.not. double_normal_ord .and. three_e_5_idx_term) then PROVIDE three_e_5_idx_direct_bi_ort elseif(double_normal_ord .and. (.not. three_e_5_idx_term)) then PROVIDE normal_two_body_bi_orth