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 bf5cc36f..79bfd336 100644 --- a/plugins/local/bi_ort_ints/total_twoe_pot.irp.f +++ b/plugins/local/bi_ort_ints/total_twoe_pot.irp.f @@ -41,7 +41,7 @@ BEGIN_PROVIDER [double precision, mo_bi_ortho_tc_two_e_chemist, (mo_num, mo_num, implicit none integer :: i, j, k, l, m, n, p, q, s, r - double precision :: t1, t2 + double precision :: t1, t2, tt1, tt2 double precision, allocatable :: a1(:,:,:,:), a2(:,:,:,:) double precision, allocatable :: a_jkp(:,:,:), a_kpq(:,:,:), a_pqr(:,:,:) @@ -60,9 +60,11 @@ BEGIN_PROVIDER [double precision, mo_bi_ortho_tc_two_e_chemist, (mo_num, mo_num, allocate(a_kpq(ao_num,mo_num,mo_num)) allocate(a_pqr(mo_num,mo_num,mo_num)) - do s = 1, mo_num - mo_bi_ortho_tc_two_e_chemist(:,:,:,s) = 0.d0 + call wall_time(tt1) + do s = 1, mo_num + + mo_bi_ortho_tc_two_e_chemist(:,:,:,s) = 0.d0 do l = 1, ao_num call dgemm( 'T', 'N', ao_num*ao_num, mo_num, ao_num, 1.d0 & @@ -93,6 +95,17 @@ BEGIN_PROVIDER [double precision, mo_bi_ortho_tc_two_e_chemist, (mo_num, mo_num, !$OMP END PARALLEL enddo ! l + + if(s == 2) then + call wall_time(tt2) + print*, ' 1 / mo_num done in (min)', (tt2-tt1)/60.d0 + print*, ' estimated time required (min)', dble(mo_num-1)*(tt2-tt1)/60.d0 + 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 + endif + enddo ! s deallocate(a_jkp, a_kpq, a_pqr) diff --git a/plugins/local/tc_keywords/EZFIO.cfg b/plugins/local/tc_keywords/EZFIO.cfg index 93ff790f..a8491660 100644 --- a/plugins/local/tc_keywords/EZFIO.cfg +++ b/plugins/local/tc_keywords/EZFIO.cfg @@ -280,3 +280,10 @@ doc: approach used to evaluate TC integrals [ analytic | numeric | semi-analytic interface: ezfio,ocaml,provider default: semi-analytic +[ao_to_mo_tc_n3] +type: logical +doc: If |true|, memory scale of TC ao -> mo: O(N3) +interface: ezfio,provider,ocaml +default: False + +