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https://github.com/QuantumPackage/qp2.git
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112 lines
4.7 KiB
Fortran
112 lines
4.7 KiB
Fortran
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module gpu_module
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use, intrinsic :: iso_c_binding
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implicit none
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interface
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! ---
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subroutine tc_int_c(nBlocks, blockSize, &
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n_grid1, n_grid2, n_ao, n_nuc, size_bh, &
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r1, wr1, r2, wr2, rn, &
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aos_data1, aos_data2, &
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c_bh, m_bh, n_bh, o_bh, &
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int2_grad1_u12_ao, int_2e_ao) bind(C, name = "tc_int_c")
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import c_int, c_double, c_ptr
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integer(c_int), intent(in), value :: nBlocks, blockSize
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integer(c_int), intent(in), value :: n_grid1, n_grid2
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integer(c_int), intent(in), value :: n_ao
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integer(c_int), intent(in), value :: n_nuc
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integer(c_int), intent(in), value :: size_bh
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real(c_double), intent(in) :: r1(n_grid1,3), wr1(n_grid1)
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real(c_double), intent(in) :: r2(n_grid2,3), wr2(n_grid2)
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real(c_double), intent(in) :: rn(n_nuc,3)
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real(c_double), intent(in) :: aos_data1(n_grid1,n_ao,4)
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real(c_double), intent(in) :: aos_data2(n_grid2,n_ao,4)
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real(c_double), intent(in) :: c_bh(size_bh,n_nuc)
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integer(c_int), intent(in) :: m_bh(size_bh,n_nuc)
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integer(c_int), intent(in) :: n_bh(size_bh,n_nuc)
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integer(c_int), intent(in) :: o_bh(size_bh,n_nuc)
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real(c_double), intent(out) :: int2_grad1_u12_ao(n_ao,n_ao,n_grid1,4)
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real(c_double), intent(out) :: int_2e_ao(n_ao,n_ao,n_ao,n_ao)
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end subroutine tc_int_c
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! ---
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subroutine deb_int_long_range(nBlocks, blockSize, &
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n_grid2, n_ao, wr2, aos_data2, &
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int_fct_long_range) bind(C, name = "deb_int_long_range")
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import c_int, c_double
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integer(c_int), intent(in), value :: nBlocks, blockSize
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integer(c_int), intent(in), value :: n_grid2
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integer(c_int), intent(in), value :: n_ao
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real(c_double), intent(in) :: wr2(n_grid2)
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real(c_double), intent(in) :: aos_data2(n_grid2,n_ao,4)
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real(c_double), intent(out) :: int_fct_long_range(n_grid2,n_ao,n_ao)
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end subroutine deb_int_long_range
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! ---
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subroutine deb_int_bh_kernel(nBlocks, blockSize, &
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n_grid1, n_grid2, n_ao, n_nuc, size_bh, &
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r1, r2, rn, c_bh, m_bh, n_bh, o_bh, &
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grad1_u12) bind(C, name = "deb_int_bh_kernel")
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import c_int, c_double, c_ptr
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integer(c_int), intent(in), value :: nBlocks, blockSize
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integer(c_int), intent(in), value :: n_grid1, n_grid2
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integer(c_int), intent(in), value :: n_ao
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integer(c_int), intent(in), value :: n_nuc
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integer(c_int), intent(in), value :: size_bh
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real(c_double), intent(in) :: r1(n_grid1,3)
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real(c_double), intent(in) :: r2(n_grid2,3)
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real(c_double), intent(in) :: rn(n_nuc,3)
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real(c_double), intent(in) :: c_bh(size_bh,n_nuc)
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integer(c_int), intent(in) :: m_bh(size_bh,n_nuc)
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integer(c_int), intent(in) :: n_bh(size_bh,n_nuc)
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integer(c_int), intent(in) :: o_bh(size_bh,n_nuc)
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real(c_double), intent(out) :: grad1_u12(n_grid2,n_grid1,4)
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end subroutine deb_int_bh_kernel
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! ---
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subroutine deb_int2_grad1_u12_ao(nBlocks, blockSize, &
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n_grid1, n_grid2, n_ao, n_nuc, size_bh, &
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r1, r2, wr2, rn, aos_data2, c_bh, m_bh, n_bh, o_bh, &
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int2_grad1_u12_ao) bind(C, name ="deb_int2_grad1_u12_ao")
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import c_int, c_double, c_ptr
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integer(c_int), intent(in), value :: nBlocks, blockSize
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integer(c_int), intent(in), value :: n_grid1, n_grid2
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integer(c_int), intent(in), value :: n_ao
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integer(c_int), intent(in), value :: n_nuc
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integer(c_int), intent(in), value :: size_bh
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real(c_double), intent(in) :: r1(n_grid1,3)
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real(c_double), intent(in) :: r2(n_grid2,3)
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real(c_double), intent(in) :: wr2(n_grid2)
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real(c_double), intent(in) :: rn(n_nuc,3)
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real(c_double), intent(in) :: aos_data2(n_grid2,n_ao,4)
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real(c_double), intent(in) :: c_bh(size_bh,n_nuc)
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integer(c_int), intent(in) :: m_bh(size_bh,n_nuc)
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integer(c_int), intent(in) :: n_bh(size_bh,n_nuc)
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integer(c_int), intent(in) :: o_bh(size_bh,n_nuc)
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real(c_double), intent(out) :: int2_grad1_u12_ao(n_ao,n_ao,n_grid1,4)
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end subroutine deb_int2_grad1_u12_ao
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! ---
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end interface
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end module gpu_module
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