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REDUCED NB OF DGEMM IN NORMAL_OREDER TABLE
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@ -20,8 +20,8 @@ BEGIN_PROVIDER [integer, n_points_final_grid]
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enddo
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enddo
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!print*,' n_points_final_grid = ', n_points_final_grid
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!print*,' n max point = ', n_points_integration_angular*(n_points_radial_grid*nucl_num - 1)
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print*,' n_points_final_grid = ', n_points_final_grid
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print*,' n max point = ', n_points_integration_angular*(n_points_radial_grid*nucl_num - 1)
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call ezfio_set_becke_numerical_grid_n_points_final_grid(n_points_final_grid)
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END_PROVIDER
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1022
src/tc_bi_ortho/normal_ordered_v0.irp.f
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1022
src/tc_bi_ortho/normal_ordered_v0.irp.f
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@ -34,7 +34,8 @@ program tc_bi_ortho
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!call test_no_aab()
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!call test_no_aaa()
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call test_no()
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!call test_no()
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call test_no_v0()
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end
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@ -273,6 +274,52 @@ end
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! ---
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subroutine test_no_v0()
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implicit none
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integer :: i, j, k, l
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double precision :: accu, contrib, new, ref, thr, norm
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print*, ' test_no_v0 ...'
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thr = 1d-8
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PROVIDE normal_two_body_bi_orth_v0
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PROVIDE normal_two_body_bi_orth
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accu = 0.d0
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norm = 0.d0
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do i = 1, mo_num
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do j = 1, mo_num
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do k = 1, mo_num
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do l = 1, mo_num
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new = normal_two_body_bi_orth (l,k,j,i)
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ref = normal_two_body_bi_orth_v0(l,k,j,i)
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contrib = dabs(new - ref)
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if(contrib .gt. thr) then
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print*, ' problem on normal_two_body_bi_orth'
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print*, l, k, j, i
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print*, ref, new, contrib
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stop
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endif
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accu += contrib
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norm += dabs(ref)
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enddo
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enddo
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enddo
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enddo
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print*, ' accu (%) = ', 100.d0*accu/norm
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return
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end subroutine test_no
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! ---
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subroutine test_no()
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implicit none
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