diff --git a/plugins/local/bi_ort_ints/total_twoe_pot.irp.f b/plugins/local/bi_ort_ints/total_twoe_pot.irp.f index 79bfd336..1e558038 100644 --- a/plugins/local/bi_ort_ints/total_twoe_pot.irp.f +++ b/plugins/local/bi_ort_ints/total_twoe_pot.irp.f @@ -50,7 +50,7 @@ BEGIN_PROVIDER [double precision, mo_bi_ortho_tc_two_e_chemist, (mo_num, mo_num, call print_memory_usage() PROVIDE mo_r_coef mo_l_coef - PROVIDe ao_two_e_tc_tot + PROVIDE ao_two_e_tc_tot if(ao_to_mo_tc_n3) then @@ -103,9 +103,30 @@ BEGIN_PROVIDER [double precision, mo_bi_ortho_tc_two_e_chemist, (mo_num, mo_num, elseif(s == 11) then call wall_time(tt2) print*, ' 10 / mo_num done in (min)', (tt2-tt1)/60.d0 - print*, ' estimated time required (min)', dble(mo_num-10)*(tt2-tt1)/600.d0 + print*, ' estimated time required (min)', dble(mo_num-10)*(tt2-tt1)/(60.d0*10.d0) + elseif(s == 26) then + call wall_time(tt2) + print*, ' 25 / mo_num done in (min)', (tt2-tt1)/60.d0 + print*, ' estimated time required (min)', dble(mo_num-25)*(tt2-tt1)/(60.d0*25.d0) + elseif(s == 51) then + call wall_time(tt2) + print*, ' 50 / mo_num done in (min)', (tt2-tt1)/60.d0 + print*, ' estimated time required (min)', dble(mo_num-50)*(tt2-tt1)/(60.d0*50.d0) + elseif(s == 101) then + call wall_time(tt2) + print*, ' 100 / mo_num done in (min)', (tt2-tt1)/60.d0 + print*, ' estimated time required (min)', dble(mo_num-100)*(tt2-tt1)/(60.d0*100.d0) + elseif(s == 201) then + call wall_time(tt2) + print*, ' 200 / mo_num done in (min)', (tt2-tt1)/60.d0 + print*, ' estimated time required (min)', dble(mo_num-200)*(tt2-tt1)/(60.d0*200.d0) + elseif(s == 501) then + call wall_time(tt2) + print*, ' 500 / mo_num done in (min)', (tt2-tt1)/60.d0 + print*, ' estimated time required (min)', dble(mo_num-500)*(tt2-tt1)/(60.d0*500.d0) endif + enddo ! s deallocate(a_jkp, a_kpq, a_pqr) diff --git a/plugins/local/non_h_ints_mu/tc_integ_num.irp.f b/plugins/local/non_h_ints_mu/tc_integ_num.irp.f index e5d75c3d..6d446037 100644 --- a/plugins/local/non_h_ints_mu/tc_integ_num.irp.f +++ b/plugins/local/non_h_ints_mu/tc_integ_num.irp.f @@ -131,7 +131,7 @@ deallocate(tmp) call wall_time(time1) - print*, ' wall time for int2_grad1_u12_ao_num & int2_grad1_u12_square_ao_num =', time1-time0 + print*, ' wall time for int2_grad1_u12_ao_num & int2_grad1_u12_square_ao_num = (min)', (time1-time0) / 60.d0 call print_memory_usage() END_PROVIDER diff --git a/plugins/local/non_h_ints_mu/total_tc_int.irp.f b/plugins/local/non_h_ints_mu/total_tc_int.irp.f index ba078d9b..c7230dc3 100644 --- a/plugins/local/non_h_ints_mu/total_tc_int.irp.f +++ b/plugins/local/non_h_ints_mu/total_tc_int.irp.f @@ -201,7 +201,8 @@ BEGIN_PROVIDER [double precision, ao_two_e_tc_tot, (ao_num, ao_num, ao_num, ao_n !$OMP END DO !$OMP END PARALLEL - call clear_ao_map() + !call clear_ao_map() + FREE ao_integrals_map if(tc_integ_type .eq. "numeric") then FREE int2_grad1_u12_ao_num int2_grad1_u12_square_ao_num