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Pedagogical Naive kernel works.
This commit is contained in:
Francois Coppens
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commit
c07553480c
@ -26,6 +26,7 @@ int main() {
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qmckl_exit_code rc;
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#+end_src
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This is the range that determines the how many high performance kernel instantces will be generated, using the C-function templates defined in the sections below. If the name of the C-function template is called ~qmckl_kernel_{Dim}~, then ~range(K, L+1)~ will results in kernel instances from ~qmckl_kernel_K~ to ~qmckl_kernel_L~.
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#+NAME:kernel_generator_range
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#+begin_src python :noweb yes :exports none
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range(2, 22)
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@ -43,6 +44,10 @@ This is the simplest of the available Sherman-Morrison-Woodbury kernels. It appl
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the order that is given. It only checks if the denominator in the Sherman-Morrison formula is not too close to
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zero when an update is evaluated. It will exit with an error code of the denominator is too close to zero.
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#+TODO
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Change the math notation so that the update vectors appear as row in the math
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so that it is consistent with the representation in C (memory)
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The formula for any update $u_j$ (index $j$ is suppresed for clarity) that is applied is
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\[
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(S + uv^T)^{-1} = S^{-1} - \frac{S^{-1} uv^T S^{-1}}{1 + v^T S^{-1} u}
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@ -85,48 +90,143 @@ The following source code written in Fortran is inteded to illustrate how the ke
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able to do numerically correct computations, it does not do it in the most efficient way possible. It should therefore
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not be used in real workloads.
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#+begin_src f90 :tangle (eval f) :comment org :export none
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subroutine convert(upds, s_inv, Updates, Inverse, nupdates, lds, dim)
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implicit none
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integer*8 , intent(in) :: lds, dim, nupdates
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real*8 , intent(in) :: upds(nupdates * lds)
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real*8 , intent(in) :: s_inv(dim * lds)
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real*8 , intent(out) , dimension(lds, nupdates) :: Updates
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real*8 , intent(out) , dimension(dim, lds) :: Inverse
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integer*8 :: i, j
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! Construct Updates: lds x nupdates
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do i = 1, nupdates
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do j = 1, lds
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Updates(j, i) = upds((i - 1) * lds + j)
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end do
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end do
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! Construct Inverse: dim x lds
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do i = 1, dim
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do j = 1, lds
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Inverse(i, j) = s_inv((i - 1) * lds + j)
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end do
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end do
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end subroutine convert
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#+end_src
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#+begin_src f90 :tangle (eval f) :comment org :export none
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subroutine copy_back(Inverse, s_inv, lds, dim)
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implicit none
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integer*8 , intent(in) :: lds, dim
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real*8 , intent(in) , dimension(dim, lds) :: Inverse
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real*8 , intent(out) :: s_inv(dim * lds)
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integer*8 :: i, j
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! Copy updated inverse back to s_inv
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do i = 1, dim
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do j = 1, lds
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s_inv((i - 1) * lds + j) = Inverse(i, j)
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end do
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end do
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end subroutine copy_back
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#+end_src
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#+begin_src f90 :tangle (eval f)
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integer function qmckl_sherman_morrison_naive_doc_f(context, &
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LDS, Dim, &
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N_updates, &
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Updates, &
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Updates_index, &
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lds, dim, &
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nupdates, &
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upds, &
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updates_index, &
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breakdown, &
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Slater_inv, &
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s_inv, &
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determinant) result(info)
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use qmckl
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implicit none
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integer*8 , intent(in) :: context
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integer*8 , intent(in) :: LDS, Dim
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integer*8 , intent(in) :: N_updates
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integer*8 , intent(in) :: Updates_index(N_updates)
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real*8 , intent(in) :: Updates(N_updates*LDS)
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integer*8 , intent(in) :: lds, dim
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integer*8 , intent(in) :: nupdates
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integer*8 , intent(in) :: updates_index(nupdates)
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real*8 , intent(in) :: upds(nupdates * lds)
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real*8 , intent(in) :: breakdown
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real*8 , intent(inout) :: Slater_inv(Dim*LDS)
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real*8 , intent(inout) :: s_inv(dim * lds)
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real*8 , intent(inout) :: determinant
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info = 0
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real*8 , dimension(lds, nupdates) :: Updates
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real*8 , dimension(dim, lds) :: Inverse
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real*8 , dimension(dim) :: C
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real*8 , dimension(lds) :: D
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real*8 :: denominator, idenominator, update
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integer*8 :: i, j, l, row
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info = QMCKL_FAILURE
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if (context == QMCKL_NULL_CONTEXT) then
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info = QMCKL_INVALID_CONTEXT
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return
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endif
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write(*,*) "Function 'qmckl_sherman_morrison_naive_doc_f' does nothing for now..."
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call convert(upds, s_inv, Updates, Inverse, nupdates, lds, dim)
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l = 1;
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! For each update do...
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do while (l < nupdates + 1)
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! Compute C = S^{-1}U(l)
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do i = 1, dim
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C(i) = 0
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do j = 1, dim
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C(i) = C(i) + Inverse(i, j) * Updates(j, l)
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end do
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end do
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! Compute denominator = 1 + V(l)^TC
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row = updates_index(l)
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denominator = 1 + C(row)
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! Return early if denominator is too small
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if (abs(denominator) < breakdown) return
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idenominator = 1 / denominator
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! Update det(S)
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determinant = determinant * denominator
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! selecting column: v_l^T * S_inv
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D = Inverse(row, :)
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! A^{-1} = A^{-1} - C x D / denominator
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do i = 1, dim
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do j = 1, dim
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update = C(i) * D(j) * idenominator
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Inverse(i, j) = Inverse(i, j) - update
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end do
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end do
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l = l + 1
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end do
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! Copy updated inverse back to s_inv
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call copy_back(Inverse, s_inv, lds, dim)
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info = QMCKL_SUCCESS
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end function qmckl_sherman_morrison_naive_doc_f
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#+end_src
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*** C interface to the pedagogical kernel
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The following interface block in Fortran makes sure that the pedagogical kernel,
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written in Fortran, can be called from C using the ~ISO_C_BINDING~.
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*** C interface to the pedagogical kernel (not directly exposed)
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The following Fortran function ~qmckl_sherman_morrison_naive_doc~ makes sure
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that the pedagogical kernel ~qmckl_sherman_morrison_naive_doc_f~, written in
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Fortran, can be called from C using the ~ISO_C_BINDING~. The Fortran function ~qmckl_sherman_morrison_naive_doc~ will be exposed in the header file 'qmckl.h'
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for C users and in the module file 'qmckl_f.F90' for Fortran users.
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#+CALL: generate_c_interface(table=qmckl_sherman_morrison_naive_args,rettyp=get_value("CRetType"),fname="qmckl_sherman_morrison_naive_doc")
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#+begin_src f90 :tangle (eval f)
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#+RESULTS:
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#+begin_src f90 :tangle (eval f) :comments org :exports none
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integer(c_int32_t) function qmckl_sherman_morrison_naive_doc &
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(context, LDS, Dim, N_updates, Updates, Updates_index, breakdown, Slater_inv, determinant) &
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bind(C) result(info)
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@ -151,6 +251,7 @@ integer(c_int32_t) function qmckl_sherman_morrison_naive_doc &
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end function qmckl_sherman_morrison_naive_doc
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#+end_src
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** Requirements
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* ~context~ is not ~QMCKL_NULL_CONTEXT~
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@ -318,6 +419,7 @@ qmckl_exit_code qmckl_sherman_morrison_naive_hpc(
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}
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#+end_src
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~qmckl_exit_code qmckl_sherman_morrison_naive_{Dim}~ is a C function-template that is used to genereate instances of C fucntions based on the range given above. The advantage of this method is that for each of these instances all the dimensions and loop-bounds are known at compile time, allowing the compiler to optimize more aggressively.
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#+NAME:naive_template_code
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#+begin_src c
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static inline qmckl_exit_code qmckl_sherman_morrison_naive_{Dim}(
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@ -391,6 +493,7 @@ qmckl_exit_code qmckl_sherman_morrison_naive_hpc(
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}
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#+end_src
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This is the kernel generator written in Python. It uses the kernel generator range and templates defined above to generate the C kernel instances.
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#+NAME:naive_kernel_generator
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#+begin_src python :noweb yes :exports none
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text="""
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@ -404,6 +507,7 @@ for Dim in <<kernel_generator_range>>:
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return '\n'.join(result)
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#+end_src
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Python script that generated C switch cases that call individual kernel instances.
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#+NAME:naive_switch-case_generator
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#+begin_src python :noweb yes :exports none
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text="""
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@ -424,6 +528,7 @@ result.append(text.replace("{Dim}",Dim) )
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return '\n'.join(result)
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#+end_src
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~qmckl_sherman_morrison_naive~ is the general function that contains decision making logic that calls the proper kernel based on the used library configuration (~--enable-doc~ and ~--enable-hpc~) and the passed array dimensions ~LDS~ and ~Dim~.
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#+begin_src c :tangle (eval c) :comments org :noweb yes
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<<naive_kernel_generator()>>
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