diff --git a/src/bi_ort_ints/three_body_ijm.irp.f b/src/bi_ort_ints/three_body_ijm.irp.f index 4d21cb93..b34638b8 100644 --- a/src/bi_ort_ints/three_body_ijm.irp.f +++ b/src/bi_ort_ints/three_body_ijm.irp.f @@ -49,6 +49,7 @@ BEGIN_PROVIDER [ double precision, three_e_3_idx_direct_bi_ort, (mo_num, mo_num, call wall_time(wall1) print *, ' wall time for three_e_3_idx_direct_bi_ort', wall1 - wall0 + call print_memory_usage() END_PROVIDER @@ -102,6 +103,7 @@ BEGIN_PROVIDER [ double precision, three_e_3_idx_cycle_1_bi_ort, (mo_num, mo_num call wall_time(wall1) print *, ' wall time for three_e_3_idx_cycle_1_bi_ort', wall1 - wall0 + call print_memory_usage() END_PROVIDER @@ -155,6 +157,7 @@ BEGIN_PROVIDER [ double precision, three_e_3_idx_cycle_2_bi_ort, (mo_num, mo_num call wall_time(wall1) print *, ' wall time for three_e_3_idx_cycle_2_bi_ort', wall1 - wall0 + call print_memory_usage() END_PROVIDER @@ -208,6 +211,7 @@ BEGIN_PROVIDER [ double precision, three_e_3_idx_exch23_bi_ort, (mo_num, mo_num, call wall_time(wall1) print *, ' wall time for three_e_3_idx_exch23_bi_ort', wall1 - wall0 + call print_memory_usage() END_PROVIDER @@ -261,6 +265,7 @@ BEGIN_PROVIDER [ double precision, three_e_3_idx_exch13_bi_ort, (mo_num, mo_num, call wall_time(wall1) print *, ' wall time for three_e_3_idx_exch13_bi_ort', wall1 - wall0 + call print_memory_usage() END_PROVIDER @@ -306,6 +311,7 @@ BEGIN_PROVIDER [ double precision, three_e_3_idx_exch12_bi_ort, (mo_num, mo_num, call wall_time(wall1) print *, ' wall time for three_e_3_idx_exch12_bi_ort', wall1 - wall0 + call print_memory_usage() END_PROVIDER @@ -359,6 +365,7 @@ BEGIN_PROVIDER [ double precision, three_e_3_idx_exch12_bi_ort_new, (mo_num, mo_ call wall_time(wall1) print *, ' wall time for three_e_3_idx_exch12_bi_ort_new', wall1 - wall0 + call print_memory_usage() END_PROVIDER diff --git a/src/bi_ort_ints/three_body_ijmk.irp.f b/src/bi_ort_ints/three_body_ijmk.irp.f index 5afd49ab..95b57e37 100644 --- a/src/bi_ort_ints/three_body_ijmk.irp.f +++ b/src/bi_ort_ints/three_body_ijmk.irp.f @@ -43,6 +43,7 @@ BEGIN_PROVIDER [ double precision, three_e_4_idx_direct_bi_ort, (mo_num, mo_num, call wall_time(wall1) print *, ' wall time for three_e_4_idx_direct_bi_ort', wall1 - wall0 + call print_memory_usage() END_PROVIDER @@ -90,6 +91,7 @@ BEGIN_PROVIDER [ double precision, three_e_4_idx_cycle_1_bi_ort, (mo_num, mo_num call wall_time(wall1) print *, ' wall time for three_e_4_idx_cycle_1_bi_ort', wall1 - wall0 + call print_memory_usage() END_PROVIDER @@ -137,6 +139,7 @@ BEGIN_PROVIDER [ double precision, three_e_4_idx_cycle_2_bi_ort, (mo_num, mo_num call wall_time(wall1) print *, ' wall time for three_e_4_idx_cycle_2_bi_ort', wall1 - wall0 + call print_memory_usage() END_PROVIDER @@ -184,6 +187,7 @@ BEGIN_PROVIDER [ double precision, three_e_4_idx_exch23_bi_ort, (mo_num, mo_num, call wall_time(wall1) print *, ' wall time for three_e_4_idx_exch23_bi_ort', wall1 - wall0 + call print_memory_usage() END_PROVIDER @@ -230,6 +234,7 @@ BEGIN_PROVIDER [ double precision, three_e_4_idx_exch13_bi_ort, (mo_num, mo_num, call wall_time(wall1) print *, ' wall time for three_e_4_idx_exch13_bi_ort', wall1 - wall0 + call print_memory_usage() END_PROVIDER @@ -277,6 +282,7 @@ BEGIN_PROVIDER [ double precision, three_e_4_idx_exch12_bi_ort, (mo_num, mo_num, call wall_time(wall1) print *, ' wall time for three_e_4_idx_exch12_bi_ort', wall1 - wall0 + call print_memory_usage() END_PROVIDER diff --git a/src/bi_ort_ints/three_body_ijmkl.irp.f b/src/bi_ort_ints/three_body_ijmkl.irp.f index ae4c9bd5..507408e5 100644 --- a/src/bi_ort_ints/three_body_ijmkl.irp.f +++ b/src/bi_ort_ints/three_body_ijmkl.irp.f @@ -44,6 +44,7 @@ BEGIN_PROVIDER [ double precision, three_e_5_idx_direct_bi_ort, (mo_num, mo_num, call wall_time(wall1) print *, ' wall time for three_e_5_idx_direct_bi_ort', wall1 - wall0 + call print_memory_usage() END_PROVIDER @@ -93,6 +94,7 @@ BEGIN_PROVIDER [ double precision, three_e_5_idx_cycle_1_bi_ort, (mo_num, mo_num call wall_time(wall1) print *, ' wall time for three_e_5_idx_cycle_1_bi_ort', wall1 - wall0 + call print_memory_usage() END_PROVIDER @@ -142,6 +144,7 @@ BEGIN_PROVIDER [ double precision, three_e_5_idx_cycle_2_bi_ort, (mo_num, mo_num call wall_time(wall1) print *, ' wall time for three_e_5_idx_cycle_2_bi_ort', wall1 - wall0 + call print_memory_usage() END_PROVIDER @@ -191,6 +194,7 @@ BEGIN_PROVIDER [ double precision, three_e_5_idx_exch23_bi_ort, (mo_num, mo_num, call wall_time(wall1) print *, ' wall time for three_e_5_idx_exch23_bi_ort', wall1 - wall0 + call print_memory_usage() END_PROVIDER @@ -240,6 +244,7 @@ BEGIN_PROVIDER [ double precision, three_e_5_idx_exch13_bi_ort, (mo_num, mo_num, call wall_time(wall1) print *, ' wall time for three_e_5_idx_exch13_bi_ort', wall1 - wall0 + call print_memory_usage() END_PROVIDER @@ -289,6 +294,7 @@ BEGIN_PROVIDER [ double precision, three_e_5_idx_exch12_bi_ort, (mo_num, mo_num, call wall_time(wall1) print *, ' wall time for three_e_5_idx_exch12_bi_ort', wall1 - wall0 + call print_memory_usage() END_PROVIDER diff --git a/src/bi_ort_ints/three_body_ints_bi_ort.irp.f b/src/bi_ort_ints/three_body_ints_bi_ort.irp.f index 5a3730b3..f82e8725 100644 --- a/src/bi_ort_ints/three_body_ints_bi_ort.irp.f +++ b/src/bi_ort_ints/three_body_ints_bi_ort.irp.f @@ -57,6 +57,7 @@ BEGIN_PROVIDER [ double precision, three_body_ints_bi_ort, (mo_num, mo_num, mo_n call wall_time(wall1) print *, ' wall time for three_body_ints_bi_ort', wall1 - wall0 + call print_memory_usage() ! if(write_three_body_ints_bi_ort)then ! print*,'Writing three_body_ints_bi_ort on disk ...' ! call write_array_6_index_tensor(mo_num,three_body_ints_bi_ort,name_file) diff --git a/src/non_h_ints_mu/tc_integ.irp.f b/src/non_h_ints_mu/tc_integ.irp.f index 8251fc71..b2c0df31 100644 --- a/src/non_h_ints_mu/tc_integ.irp.f +++ b/src/non_h_ints_mu/tc_integ.irp.f @@ -100,6 +100,8 @@ BEGIN_PROVIDER [double precision, int2_grad1_u12_ao, (ao_num, ao_num, n_points_f !$OMP END DO !$OMP END PARALLEL + FREE v_ij_erf_rk_cst_mu_j1b v_ij_u_cst_mu_j1b x_v_ij_erf_rk_cst_mu_j1b + elseif(j1b_type .ge. 100) then PROVIDE final_weight_at_r_vector_extra aos_in_r_array_extra diff --git a/src/non_h_ints_mu/total_tc_int.irp.f b/src/non_h_ints_mu/total_tc_int.irp.f index 2034872a..afa10305 100644 --- a/src/non_h_ints_mu/total_tc_int.irp.f +++ b/src/non_h_ints_mu/total_tc_int.irp.f @@ -84,9 +84,7 @@ BEGIN_PROVIDER [double precision, ao_tc_int_chemist, (ao_num, ao_num, ao_num, ao enddo endif - FREE tc_grad_square_ao - FREE tc_grad_and_lapl_ao - FREE ao_two_e_coul + FREE tc_grad_square_ao tc_grad_and_lapl_ao ao_two_e_coul call wall_time(wall1) print *, ' wall time for ao_tc_int_chemist ', wall1 - wall0