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https://github.com/QuantumPackage/qp2.git
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73 lines
2.2 KiB
Fortran
73 lines
2.2 KiB
Fortran
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BEGIN_PROVIDER[double precision, mos_l_in_r_array_transp, (n_points_final_grid, mo_num)]
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&BEGIN_PROVIDER[double precision, mos_r_in_r_array_transp, (n_points_final_grid, mo_num)]
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BEGIN_DOC
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!
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! mos_l_in_r_array_transp(i,j) = value of the jth left-mo on the ith grid point
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! mos_r_in_r_array_transp(i,j) = value of the jth right-mo on the ith grid point
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!
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END_DOC
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implicit none
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integer :: i
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double precision :: tt0, tt1, tt2, tt3
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double precision :: r(3)
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double precision, allocatable :: aos_r(:,:)
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call wall_time(tt0)
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allocate(aos_r(ao_num,n_points_final_grid))
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! provide everything required before OpenMP
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r(1) = final_grid_points(1,1)
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r(2) = final_grid_points(2,1)
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r(3) = final_grid_points(3,1)
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call give_all_aos_at_r(r, aos_r(1,1))
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call wall_time(tt2)
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!$OMP PARALLEL &
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!$OMP DEFAULT (NONE) &
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!$OMP PRIVATE (i, r) &
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!$OMP SHARED(n_points_final_grid, final_grid_points, aos_r)
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!$OMP DO
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do i = 1, n_points_final_grid
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r(1) = final_grid_points(1,i)
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r(2) = final_grid_points(2,i)
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r(3) = final_grid_points(3,i)
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call give_all_aos_at_r(r, aos_r(1,i))
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enddo
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!$OMP END DO
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!$OMP END PARALLEL
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call wall_time(tt3)
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write(*,"(A,2X,F15.7)") ' wall time for AOs on r (sec) = ', (tt3 - tt2)
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call dgemm("T", "N", n_points_final_grid, mo_num, ao_num, &
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1.d0, &
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aos_r(1,1), ao_num, &
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mo_l_coef(1,1), ao_num, &
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0.d0, &
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mos_l_in_r_array_transp(1,1), n_points_final_grid)
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call dgemm("T", "N", n_points_final_grid, mo_num, ao_num, &
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1.d0, &
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aos_r(1,1), ao_num, &
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mo_r_coef(1,1), ao_num, &
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0.d0, &
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mos_r_in_r_array_transp(1,1), n_points_final_grid)
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deallocate(aos_r)
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call wall_time(tt1)
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write(*,"(A,2X,F15.7)") ' wall time for mos_l_in_r_array_transp & mos_r_in_r_array_transp (sec) = ', (tt1 - tt0)
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END_PROVIDER
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! ---
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