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O(N4) -> O(N3) transformations
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@ -41,7 +41,7 @@ BEGIN_PROVIDER [double precision, mo_bi_ortho_tc_two_e_chemist, (mo_num, mo_num,
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implicit none
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implicit none
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integer :: i, j, k, l, m, n, p, q, s, r
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integer :: i, j, k, l, m, n, p, q, s, r
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double precision :: t1, t2
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double precision :: t1, t2, tt1, tt2
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double precision, allocatable :: a1(:,:,:,:), a2(:,:,:,:)
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double precision, allocatable :: a1(:,:,:,:), a2(:,:,:,:)
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double precision, allocatable :: a_jkp(:,:,:), a_kpq(:,:,:), a_pqr(:,:,:)
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double precision, allocatable :: a_jkp(:,:,:), a_kpq(:,:,:), a_pqr(:,:,:)
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@ -60,9 +60,11 @@ BEGIN_PROVIDER [double precision, mo_bi_ortho_tc_two_e_chemist, (mo_num, mo_num,
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allocate(a_kpq(ao_num,mo_num,mo_num))
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allocate(a_kpq(ao_num,mo_num,mo_num))
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allocate(a_pqr(mo_num,mo_num,mo_num))
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allocate(a_pqr(mo_num,mo_num,mo_num))
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do s = 1, mo_num
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call wall_time(tt1)
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mo_bi_ortho_tc_two_e_chemist(:,:,:,s) = 0.d0
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do s = 1, mo_num
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mo_bi_ortho_tc_two_e_chemist(:,:,:,s) = 0.d0
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do l = 1, ao_num
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do l = 1, ao_num
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call dgemm( 'T', 'N', ao_num*ao_num, mo_num, ao_num, 1.d0 &
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call dgemm( 'T', 'N', ao_num*ao_num, mo_num, ao_num, 1.d0 &
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@ -93,6 +95,17 @@ BEGIN_PROVIDER [double precision, mo_bi_ortho_tc_two_e_chemist, (mo_num, mo_num,
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!$OMP END PARALLEL
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!$OMP END PARALLEL
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enddo ! l
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enddo ! l
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if(s == 2) then
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call wall_time(tt2)
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print*, ' 1 / mo_num done in (min)', (tt2-tt1)/60.d0
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print*, ' estimated time required (min)', dble(mo_num-1)*(tt2-tt1)/60.d0
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elseif(s == 11) then
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call wall_time(tt2)
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print*, ' 10 / mo_num done in (min)', (tt2-tt1)/60.d0
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print*, ' estimated time required (min)', dble(mo_num-10)*(tt2-tt1)/600.d0
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endif
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enddo ! s
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enddo ! s
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deallocate(a_jkp, a_kpq, a_pqr)
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deallocate(a_jkp, a_kpq, a_pqr)
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@ -280,3 +280,10 @@ doc: approach used to evaluate TC integrals [ analytic | numeric | semi-analytic
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interface: ezfio,ocaml,provider
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interface: ezfio,ocaml,provider
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default: semi-analytic
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default: semi-analytic
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[ao_to_mo_tc_n3]
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type: logical
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doc: If |true|, memory scale of TC ao -> mo: O(N3)
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interface: ezfio,provider,ocaml
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default: False
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