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127 lines
5.5 KiB
Fortran
127 lines
5.5 KiB
Fortran
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module cutc_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 cutc_int_c(nxBlocks, nyBlocks, nzBlocks, &
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blockxSize, blockySize, blockzSize, &
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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 = "cutc_int_c")
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import c_int, c_double, c_ptr
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integer(c_int), intent(in), value :: nxBlocks, blockxSize
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integer(c_int), intent(in), value :: nyBlocks, blockySize
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integer(c_int), intent(in), value :: nzBlocks, blockzSize
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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(3,n_grid1), wr1(n_grid1)
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real(c_double), intent(in) :: r2(3,n_grid2), wr2(n_grid2)
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real(c_double), intent(in) :: rn(3,n_nuc)
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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_grid1,3)
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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 cutc_int_c
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! ---
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subroutine deb_int_2e_ao(nxBlocks, nyBlocks, nzBlocks, &
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blockxSize, blockySize, blockzSize, &
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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 = "deb_int_2e_ao")
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import c_int, c_double, c_ptr
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integer(c_int), intent(in), value :: nxBlocks, blockxSize
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integer(c_int), intent(in), value :: nyBlocks, blockySize
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integer(c_int), intent(in), value :: nzBlocks, blockzSize
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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(3,n_grid1), wr1(n_grid1)
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real(c_double), intent(in) :: r2(3,n_grid2), wr2(n_grid2)
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real(c_double), intent(in) :: rn(3,n_nuc)
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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_grid1,3)
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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 deb_int_2e_ao
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! ---
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subroutine cutc_no_2e(n_grid1, n_mo, ne_a, ne_b, &
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wr1, mos_l_in_r, mos_r_in_r, int2_grad1_u12, &
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no_2e) bind(C, name = "cutc_no_2e")
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import c_int, c_double, c_ptr
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integer(c_int), intent(in), value :: n_grid1
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integer(c_int), intent(in), value :: n_mo
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integer(c_int), intent(in), value :: ne_a
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integer(c_int), intent(in), value :: ne_b
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real(c_double), intent(in) :: wr1(n_grid1)
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real(c_double), intent(in) :: mos_l_in_r(n_grid1,n_mo)
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real(c_double), intent(in) :: mos_r_in_r(n_grid1,n_mo)
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real(c_double), intent(in) :: int2_grad1_u12(n_grid1,3,n_mo,n_mo)
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real(c_double), intent(out) :: no_2e(n_mo,n_mo,n_mo,n_mo)
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end subroutine cutc_no_2e
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! ---
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subroutine deb_no_2e(n_grid1, n_mo, ne_a, ne_b, &
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wr1, mos_l_in_r, mos_r_in_r, int2_grad1_u12, &
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tmpO, tmpJ, tmpA, tmpB, tmpC, tmpD, tmpE, &
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no_2e) bind(C, name = "deb_no_2e")
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import c_int, c_double, c_ptr
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integer(c_int), intent(in), value :: n_grid1
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integer(c_int), intent(in), value :: n_mo
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integer(c_int), intent(in), value :: ne_a
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integer(c_int), intent(in), value :: ne_b
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real(c_double), intent(in) :: wr1(n_grid1)
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real(c_double), intent(in) :: mos_l_in_r(n_grid1,n_mo)
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real(c_double), intent(in) :: mos_r_in_r(n_grid1,n_mo)
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real(c_double), intent(in) :: int2_grad1_u12(n_grid1,3,n_mo,n_mo)
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real(c_double), intent(out) :: tmpO(n_grid1), tmpJ(n_grid1,3)
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real(c_double), intent(out) :: tmpA(n_grid1,3,n_mo), tmpB(n_grid1,3,n_mo)
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real(c_double), intent(out) :: tmpC(n_grid1,4,n_mo,n_mo), tmpD(n_grid1,4,n_mo,n_mo)
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real(c_double), intent(out) :: tmpE(n_mo,n_mo,n_mo,n_mo)
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real(c_double), intent(out) :: no_2e(n_mo,n_mo,n_mo,n_mo)
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end subroutine deb_no_2e
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! ---
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end interface
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end module cutc_module
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