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Doc kernel.
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@ -1466,7 +1466,93 @@ from applying the updates to the original matrix.
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- ~Slater_inv~ is allocated with $Dim \times Dim$ elements
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- ~Slater_inv~ is allocated with $Dim \times Dim$ elements
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*** Pedagogical kernel source (in Fortran)
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*** Pedagogical kernel source (in Fortran)
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The following source code written in Fortran is inteded to illustrate how the kernel works. Even though the kernel is
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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)
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integer function qmckl_woodbury_2x2_doc_f(&
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context, &
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lds, dim, &
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upds, &
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updates_index, &
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breakdown, &
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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) :: updates_index(2)
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real*8 , intent(in) :: upds(2 * lds)
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real*8 , intent(in) :: breakdown
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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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real*8 , dimension(lds, 2) :: 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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! Convert 'upds' and 's_inv' into the more easily readable Fortran
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! matrices 'Updates' and 'Inverse'.
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call convert(upds, s_inv, Updates, Inverse, int(2,8), lds, dim)
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! Copy updated inverse and later updates
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! back to s_inv and later_upds
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call copy_back_inv(Inverse, s_inv, lds, dim)
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info = QMCKL_SUCCESS
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end function qmckl_woodbury_2x2_doc_f
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#+end_src
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**** C interface (not directly exposed)
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**** C interface (not directly exposed)
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The function ~qmckl_sm_splitting_core_doc~ makes sure that
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~qmckl_sm_splitting_core_doc_f~ can be called from C using the
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~ISO_C_BINDING~. Function ~qmckl_sm_splitting_core_doc~ will be
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exposed in ~qmckl.h~ and ~qmckl_f.F90~, but
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~qmckl_sm_splitting_core_doc_f~ will not.
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#+CALL: generate_c_interface(table=qmckl_woodbury_2x2_args,rettyp=get_value("CRetType"),fname="qmckl_woodbury_2x2_doc")
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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_woodbury_2x2_doc &
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(context, LDS, Dim, Updates, Updates_index, breakdown, Slater_inv, determinant) &
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bind(C) result(info)
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use, intrinsic :: iso_c_binding
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implicit none
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integer (c_int64_t) , intent(in) , value :: context
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integer (c_int64_t) , intent(in) , value :: LDS
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integer (c_int64_t) , intent(in) , value :: Dim
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real (c_double ) , intent(in) :: Updates(2*Dim)
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integer (c_int64_t) , intent(in) :: Updates_index(2)
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real (c_double ) , intent(in) , value :: breakdown
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real (c_double ) , intent(inout) :: Slater_inv(LDS*Dim)
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real (c_double ) , intent(inout) :: determinant
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integer(c_int32_t), external :: qmckl_woodbury_2x2_doc_f
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info = qmckl_woodbury_2x2_doc_f &
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(context, LDS, Dim, Updates, Updates_index, breakdown, Slater_inv, determinant)
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end function qmckl_woodbury_2x2_doc
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#+end_src
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*** C headers (exposed in qmckl.h)
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*** C headers (exposed in qmckl.h)
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#+CALL: generate_c_header(table=qmckl_woodbury_2x2_args,rettyp=get_value("CRetType"),fname=get_value("Name"))
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#+CALL: generate_c_header(table=qmckl_woodbury_2x2_args,rettyp=get_value("CRetType"),fname=get_value("Name"))
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@ -1483,6 +1569,21 @@ qmckl_exit_code qmckl_woodbury_2x2 (
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double* determinant );
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double* determinant );
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#+end_src
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#+end_src
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#+CALL: generate_c_header(table=qmckl_woodbury_2x2_args,rettyp=get_value("CRetType"),fname="qmckl_woodbury_2x2_doc")
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#+RESULTS:
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#+begin_src c :tangle (eval h_func) :comments org
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qmckl_exit_code qmckl_woodbury_2x2_doc (
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const qmckl_context context,
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const uint64_t LDS,
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const uint64_t Dim,
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const double* Updates,
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const uint64_t* Updates_index,
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const double breakdown,
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double* Slater_inv,
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double* determinant );
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#+end_src
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*** C sources
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*** C sources
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#+begin_src c :tangle (eval c) :comments org
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#+begin_src c :tangle (eval c) :comments org
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qmckl_exit_code qmckl_woodbury_2x2_hpc(const qmckl_context context,
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qmckl_exit_code qmckl_woodbury_2x2_hpc(const qmckl_context context,
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@ -1689,40 +1790,55 @@ return ''.join(result)
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#+begin_src c :tangle (eval c) :comments org :noweb yes
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#+begin_src c :tangle (eval c) :comments org :noweb yes
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<<woodbury_2x2_kernel_generator()>>
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<<woodbury_2x2_kernel_generator()>>
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#+end_src
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#+begin_src c :tangle (eval c) :comments org :noweb yes
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qmckl_exit_code qmckl_woodbury_2x2(const qmckl_context context,
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qmckl_exit_code qmckl_woodbury_2x2(const qmckl_context context,
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const uint64_t LDS,
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const uint64_t LDS,
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const uint64_t Dim,
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const uint64_t Dim,
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const double* Updates,
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const double* Updates,
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const uint64_t* Updates_index,
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const uint64_t* Updates_index,
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const double breakdown,
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const double breakdown,
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double* Slater_inv,
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double* Slater_inv,
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double* determinant) {
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double* determinant) {
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if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
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if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
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return qmckl_failwith(context,
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return qmckl_failwith(
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QMCKL_NULL_CONTEXT,
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context,
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"qmckl_woodbury_2x2",
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QMCKL_NULL_CONTEXT,
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NULL);
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"qmckl_woodbury_2x2",
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NULL);
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}
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}
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#ifdef HAVE_HPC
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if (LDS == (1+(Dim-1)/SIMD_LENGTH)*SIMD_LENGTH) { // Most cases
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if (LDS == (1+(Dim-1)/SIMD_LENGTH)*SIMD_LENGTH) { // Most cases
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switch (Dim) {
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switch (Dim) {
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<<woodbury_2x2_switch-case_generator()>>
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<<woodbury_2x2_switch-case_generator()>>
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}
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}
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}
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}
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else { // When SIMD_LENGTH > 1, called with LDS == Dim AND Dim != (1+(Dim-1)/SIMD_LENGTH)*SIMD_LENGTH)
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else { // Updating smaller sub-matrix
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return qmckl_woodbury_2x2_hpc(context,
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return qmckl_woodbury_2x2_hpc(
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LDS,
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context,
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Dim,
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LDS,
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Updates,
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Dim,
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Updates_index,
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Updates,
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breakdown,
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Updates_index,
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Slater_inv,
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breakdown,
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determinant);
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Slater_inv,
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determinant);
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}
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}
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#else
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return qmckl_woodbury_2x2_doc(
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context,
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LDS,
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Dim,
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Updates,
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Updates_index,
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breakdown,
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Slater_inv,
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determinant);
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#endif
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return QMCKL_FAILURE;
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return QMCKL_FAILURE;
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}
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}
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#+end_src
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#+end_src
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