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https://github.com/QuantumPackage/qp2.git
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57 lines
1.7 KiB
Fortran
57 lines
1.7 KiB
Fortran
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! ---
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BEGIN_PROVIDER [double precision, int2_grad1_u12_bimo_t, (n_points_final_grid, 3, mo_num, mo_num)]
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implicit none
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integer :: i, j, ipoint
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double precision :: tt1, tt2
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double precision, allocatable :: tmp(:,:,:,:)
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PROVIDE mo_l_coef mo_r_coef
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PROVIDE int2_grad1_u12_ao
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call wall_time(tt1)
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allocate(tmp(mo_num,mo_num,n_points_final_grid,3))
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!$OMP PARALLEL &
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!$OMP DEFAULT (NONE) &
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!$OMP PRIVATE (ipoint) &
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!$OMP SHARED (ao_num, mo_num, n_points_final_grid, int2_grad1_u12_ao, tmp)
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!$OMP DO SCHEDULE (dynamic)
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do ipoint = 1, n_points_final_grid
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call ao_to_mo_bi_ortho(int2_grad1_u12_ao(1,1,ipoint,1), ao_num, tmp(1,1,ipoint,1), mo_num)
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call ao_to_mo_bi_ortho(int2_grad1_u12_ao(1,1,ipoint,2), ao_num, tmp(1,1,ipoint,2), mo_num)
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call ao_to_mo_bi_ortho(int2_grad1_u12_ao(1,1,ipoint,3), ao_num, tmp(1,1,ipoint,3), mo_num)
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enddo
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!$OMP END DO
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!$OMP END PARALLEL
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!$OMP PARALLEL &
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!$OMP DEFAULT (NONE) &
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!$OMP PRIVATE (i, j, ipoint) &
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!$OMP SHARED (mo_num, n_points_final_grid, tmp, int2_grad1_u12_bimo_t)
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!$OMP DO COLLAPSE(2) SCHEDULE (dynamic)
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do ipoint = 1, n_points_final_grid
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do i = 1, mo_num
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do j = 1, mo_num
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int2_grad1_u12_bimo_t(ipoint,1,j,i) = tmp(j,i,ipoint,1)
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int2_grad1_u12_bimo_t(ipoint,2,j,i) = tmp(j,i,ipoint,2)
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int2_grad1_u12_bimo_t(ipoint,3,j,i) = tmp(j,i,ipoint,3)
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enddo
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enddo
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enddo
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!$OMP END DO
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!$OMP END PARALLEL
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deallocate(tmp)
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call wall_time(tt2)
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write(*,"(A,2X,F15.7)") ' wall time for int2_grad1_u12_bimo_t (sec) = ', (tt2 - tt1)
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END_PROVIDER
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! ---
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