mirror of
https://github.com/TREX-CoE/qmckl.git
synced 2025-01-03 01:56:18 +01:00
Started adding the pedagogical kernels for the HAVE_DOC builds.
This commit is contained in:
Francois Coppens
parent
2e45927e04
commit
d3aebe52ff
@ -9,18 +9,18 @@
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* Headers
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#+begin_src elisp :noexport :results none :exports none
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(org-babel-lob-ingest "../tools/lib.org")
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#+end_src
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(org-babel-lob-ingest "../tools/lib.org")
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#+end_src
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#+begin_src c :comments link :tangle (eval c_test) :noweb yes
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#include "qmckl.h"
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#include "assert.h"
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#ifdef HAVE_CONFIG_H
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#include "config.h"
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#endif
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#include <math.h>
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#include "qmckl.h"
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#include "assert.h"
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#ifdef HAVE_CONFIG_H
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#include "config.h"
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#endif
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#include <math.h>
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int main() {
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int main() {
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qmckl_context context;
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context = qmckl_context_create();
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qmckl_exit_code rc;
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@ -28,11 +28,10 @@ int main() {
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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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range(2, 22)
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#+end_src
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* Naïve Sherman-Morrison
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** ~qmckl_sherman_morrison_naive~
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:PROPERTIES:
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:Name: qmckl_sherman_morrison_naive
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@ -90,6 +89,31 @@ range(2, 22)
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* ~breakdown~ is a small number such that $0 < breakdown << 1$
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* ~Slater_inv~ is allocated with $Dim \times Dim$ elements
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*** Fortran source
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#+begin_src f90 :tangle (eval f)
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integer function qmckl_sherman_morrison_naive_doc_f &
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(context, Dim, N_updates, Updates, Updates_index, breakdown, Slater_inv, determinant) &
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bind(C)
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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 :: Dim
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integer (c_int64_t) , intent(in) , value :: N_updates
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real (c_double ) , intent(in) :: Updates(N_updates*Dim)
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integer (c_int64_t) , intent(in) :: Updates_index(N_updates)
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real (c_double ) , intent(in) , value :: breakdown
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real (c_double ) , intent(inout) :: Slater_inv(Dim*Dim)
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real (c_double ) , intent(inout) :: determinant
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write(*,*) "Function 'qmckl_sherman_morrison_naive_doc_f' does nothing for now..."
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end function qmckl_sherman_morrison_naive_doc_f
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#+end_src
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*** C header
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#+CALL: generate_c_header(table=qmckl_sherman_morrison_naive_args,rettyp=get_value("CRetType"),fname=get_value("Name"))
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@ -108,34 +132,44 @@ range(2, 22)
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double* determinant);
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#+end_src
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#+begin_src c :tangle (eval h_func) :comments org
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qmckl_exit_code qmckl_sherman_morrison_naive_doc(
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const qmckl_context context,
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const uint64_t Dim,
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const uint64_t N_updates,
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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 source
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#+begin_src c :tangle (eval c) :comments org
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#include <stdbool.h>
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#include <math.h>
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#include "qmckl.h"
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#include "config.h"
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#include <stdbool.h>
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#include <math.h>
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#include "qmckl.h"
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#include "config.h"
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// Order important because
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// __GNUC__ also set in ICC, ICX and CLANG
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// __clang__ also set in ICX
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#if defined(__INTEL_COMPILER)
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// Order important because
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// __GNUC__ also set in ICC, ICX and CLANG
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// __clang__ also set in ICX
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#if defined(__INTEL_COMPILER)
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#define IVDEP _Pragma("ivdep")
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#define ALIGNED _Pragma("vector aligned")
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#elif defined(__INTEL_LLVM_COMPILER)
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#elif defined(__INTEL_LLVM_COMPILER)
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#define IVDEP _Pragma("ivdep")
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#define ALIGNED _Pragma("vector aligned")
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#elif defined(__clang__)
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#elif defined(__clang__)
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#define IVDEP _Pragma("clang loop vectorize(enable)")
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#define ALIGNED
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#elif defined(__GNUC__)
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#elif defined(__GNUC__)
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#define IVDEP _Pragma("GCC ivdep")
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#define ALIGNED
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#endif
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#endif
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qmckl_exit_code qmckl_sherman_morrison_naive_hpc(
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qmckl_exit_code qmckl_sherman_morrison_naive_hpc(
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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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@ -173,9 +207,9 @@ qmckl_exit_code qmckl_sherman_morrison_naive_hpc(
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const int cui = Updates_index[l] - 1;
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double den = 1.0f + C[cui];
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if (fabs(den) < breakdown) {
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if (fabs(den) < breakdown)
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return QMCKL_FAILURE;
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}
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double iden = 1.0f / den;
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// Update det(A)
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@ -201,16 +235,12 @@ qmckl_exit_code qmckl_sherman_morrison_naive_hpc(
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l += 1;
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}
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return QMCKL_SUCCESS;
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}
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}
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#+end_src
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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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static inline qmckl_exit_code qmckl_sherman_morrison_naive_{Dim}(
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const qmckl_context context,
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const uint64_t N_updates,
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const double* __restrict Updates,
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@ -220,7 +250,7 @@ static inline qmckl_exit_code qmckl_sherman_morrison_naive_{Dim}(
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double* __restrict determinant) {
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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(context,
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QMCKL_NULL_CONTEXT,
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"qmckl_sherman_morrison_naive_{Dim}",
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NULL);
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@ -278,13 +308,9 @@ static inline qmckl_exit_code qmckl_sherman_morrison_naive_{Dim}(
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}
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return QMCKL_SUCCESS;
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}
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}
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#+end_src
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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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@ -298,10 +324,6 @@ for Dim in <<kernel_generator_range>>:
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return '\n'.join(result)
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#+end_src
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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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@ -322,10 +344,6 @@ for Dim in <<kernel_generator_range>>:
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return '\n'.join(result)
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#+end_src
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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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@ -346,6 +364,7 @@ qmckl_exit_code qmckl_sherman_morrison_naive(const qmckl_context context,
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NULL);
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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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switch (Dim) {
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<<naive_switch-case_generator()>>
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@ -363,20 +382,115 @@ qmckl_exit_code qmckl_sherman_morrison_naive(const qmckl_context context,
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determinant);
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}
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#else
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return qmckl_sherman_morrison_naive_doc(context,
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Dim,
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N_updates,
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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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}
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#+end_src
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*** Test :noexport:
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The tests for the kernels are executed on datasets that are extracted from a run of
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QMC=Chem on Benzene (21 spin-up/21 spin down electrons) using 329 unique alpha determinants.
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The tests are run such that the kernels reject the computed inverse whenever the computed
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intermediate determinants or denominators are smaller than 1e-3. This is the default value in
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QMC=Chem. The tests will return QMCKL_SUCCESS whenever all the elements of the final matrix
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$R=S.S^-1 - 1$ are smaller than the given tolerance value of 1e-3, and will return
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QMCKL_FAILURE if the values are larger than this tolerance value.
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#+begin_src c :tangle (eval c_test)
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const uint64_t Dim = 21;
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const uint64_t LDS = (1+(Dim-1)/SIMD_LENGTH)*SIMD_LENGTH;
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const double breakdown = 1e-3;
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const double tolerance = 1e-3;
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double res[441];
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#include "sm_test.h"
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*** Performance
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assert(Updates1 != NULL);
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assert(Updates_index1 != NULL);
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assert(Slater_inv1 != NULL);
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This function performs best when there is only 1 rank-1 update in the update cycle. It is not useful to
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use Sherman-Morrison with update splitting for these cycles since splitting can never resolve a situation
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where applying the update causes singular behaviour.
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// original determinant of Slater1 (before applying updates)
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double det = 3.407025646103221e-10;
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rc = qmckl_sherman_morrison_naive(context,
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LDS,
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Dim,
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N_updates1,
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Updates1,
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Updates_index1,
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breakdown,
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Slater_inv1,
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&det);
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// Check that the determinant is updated properly
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assert(fabs(det + 4.120398385068217e-10) < 1e-15);
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for (unsigned int i = 0; i < Dim; i++) {
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for (unsigned int j = 0; j < Dim; j++) {
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res[i * Dim + j] = 0;
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for (unsigned int k = 0; k < Dim; k++) {
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res[i * Dim + j] += Slater1[i * Dim + k] * Slater_inv1[k * LDS + j];
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}
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}
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}
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rc = QMCKL_SUCCESS;
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for (unsigned int i = 0; i < Dim; i++) {
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for (unsigned int j = 0; j < Dim; j++) {
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if (i == j && fabs(res[i * Dim + j] - 1) > tolerance) {
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rc = QMCKL_FAILURE;
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}
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if (i != j && fabs(res[i * Dim + j]) > tolerance) {
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rc = QMCKL_FAILURE;
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}
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}
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}
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assert(rc == QMCKL_SUCCESS);
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#+end_src
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** Performance
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This function performs best when there is only 1 rank-1 update in the update cycle. It is
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not useful to use Sherman-Morrison with update splitting for these cycles since splitting
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can never resolve a situation where applying the update causes singular behaviour.
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** C interface
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#+begin_src f90 :tangle (eval f) :comments org :exports none
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interface
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integer(c_int32_t) function qmckl_sherman_morrison_naive_doc &
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(context, Dim, N_updates, Updates, Updates_index, breakdown, Slater_inv, determinant) &
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bind(C)
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use, intrinsic :: iso_c_binding
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import
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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 :: Dim
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integer (c_int64_t) , intent(in) , value :: N_updates
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real (c_double ) , intent(in) :: Updates(N_updates*Dim)
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integer (c_int64_t) , intent(in) :: Updates_index(N_updates)
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real (c_double ) , intent(in) , value :: breakdown
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real (c_double ) , intent(inout) :: Slater_inv(Dim*Dim)
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real (c_double ) , intent(inout) :: determinant
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integer(c_int32_t), external :: qmckl_sherman_morrison_naive_doc_f
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info = qmckl_sherman_morrison_naive_doc_f &
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(context, Dim, N_updates, Updates, &
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Updates_index, breakdown, Slater_inv, determinant)
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end function qmckl_sherman_morrison_naive_doc
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end interface
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#+end_src
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** Fortran interface :noexport:
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:PROPERTIES:
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@ -412,63 +526,31 @@ qmckl_exit_code qmckl_sherman_morrison_naive(const qmckl_context context,
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end interface
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#+end_src
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*** Test :noexport:
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#+begin_src f90 :tangle (eval fh_func) :comments org :exports none
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interface
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integer(c_int32_t) function qmckl_sherman_morrison_naive_doc &
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(context, Dim, N_updates, Updates, Updates_index, breakdown, Slater_inv, determinant) &
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bind(C)
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The tests for the kernels are executed on datasets that are extracted from a run of QMC=Chem on Benzene (21 spin-up/21 spin down electrons) using 329 unique alpha determinants. The tests are run such that the kernels reject the computed inverse whenever the computed intermediate determinants or denominators are smaller than 1e-3. This is the default value in QMC=Chem. The tests will return QMCKL_SUCCESS whenever all the elements of the final matrix $R=S.S^-1 - 1$ are smaller than the given tolerance value of 1e-3, and will return QMCKL_FAILURE if the values are larger than this tolerance value.
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use, intrinsic :: iso_c_binding
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import
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implicit none
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#+begin_src c :tangle (eval c_test)
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const uint64_t Dim = 21;
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const uint64_t LDS = (1+(Dim-1)/SIMD_LENGTH)*SIMD_LENGTH;
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const double breakdown = 1e-3;
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const double tolerance = 1e-3;
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double res[441];
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integer (c_int64_t) , intent(in) , value :: context
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integer (c_int64_t) , intent(in) , value :: Dim
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integer (c_int64_t) , intent(in) , value :: N_updates
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real (c_double ) , intent(in) :: Updates(N_updates*Dim)
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integer (c_int64_t) , intent(in) :: Updates_index(N_updates)
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real (c_double ) , intent(in) , value :: breakdown
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real (c_double ) , intent(inout) :: Slater_inv(Dim*Dim)
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real (c_double ) , intent(inout) :: determinant
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#include "sm_test.h"
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assert(Updates1 != NULL);
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assert(Updates_index1 != NULL);
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assert(Slater_inv1 != NULL);
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// original determinant of Slater1 (before applying updates)
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double det = 3.407025646103221e-10;
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rc = qmckl_sherman_morrison_naive(context,
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LDS,
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Dim,
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N_updates1,
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Updates1,
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Updates_index1,
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breakdown,
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Slater_inv1,
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&det);
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// Check that the determinant is updated properly
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assert(fabs(det + 4.120398385068217e-10) < 1e-15);
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for (unsigned int i = 0; i < Dim; i++) {
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for (unsigned int j = 0; j < Dim; j++) {
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res[i * Dim + j] = 0;
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for (unsigned int k = 0; k < Dim; k++) {
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res[i * Dim + j] += Slater1[i * Dim + k] * Slater_inv1[k * LDS + j];
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}
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}
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}
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rc = QMCKL_SUCCESS;
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for (unsigned int i = 0; i < Dim; i++) {
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for (unsigned int j = 0; j < Dim; j++) {
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if (i == j && fabs(res[i * Dim + j] - 1) > tolerance) {
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rc = QMCKL_FAILURE;
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}
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if (i != j && fabs(res[i * Dim + j]) > tolerance) {
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rc = QMCKL_FAILURE;
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}
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}
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}
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assert(rc == QMCKL_SUCCESS);
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end function qmckl_sherman_morrison_naive_doc
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end interface
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#+end_src
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* Woodbury 2x2
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** ~qmckl_woodbury_2x2~
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** ~qmckl_woodbury_2x2~
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:PROPERTIES:
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:Name: qmckl_woodbury_2x2
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:CRetType: qmckl_exit_code
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@ -790,13 +872,12 @@ qmckl_exit_code qmckl_woodbury_2x2(const qmckl_context context,
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*** Performance
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This function is most efficient when used in cases where there are only 2 rank-1 updates and
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it is sure they will not result in a singular matrix.
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** Fortran interface :noexport:
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** Fortran interface :noexport:
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:PROPERTIES:
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:Name: qmckl_woodbury_2x2
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:CRetType: qmckl_exit_code
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@ -860,7 +941,6 @@ assert(rc == QMCKL_SUCCESS);
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#+end_src
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* Woodbury 3x3
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** ~qmckl_woodbury_3x3~
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:PROPERTIES:
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:Name: qmckl_woodbury_3x3
|
||||
@ -1209,13 +1289,12 @@ qmckl_exit_code qmckl_woodbury_3x3(const qmckl_context context,
|
||||
#+end_src
|
||||
|
||||
|
||||
|
||||
*** Performance...
|
||||
|
||||
This function is most efficient when used in cases where there are only 3 rank-1 updates and
|
||||
it is sure they will not result in a singular matrix.
|
||||
|
||||
** Fortran interface :noexport:
|
||||
** Fortran interface :noexport:
|
||||
:PROPERTIES:
|
||||
:Name: qmckl_woodbury_3x3
|
||||
:CRetType: qmckl_exit_code
|
||||
@ -1279,7 +1358,6 @@ assert(rc == QMCKL_SUCCESS);
|
||||
#+end_src
|
||||
|
||||
* Sherman-Morrison with update splitting
|
||||
|
||||
** ~qmckl_sherman_morrison_splitting~
|
||||
:PROPERTIES:
|
||||
:Name: qmckl_sherman_morrison_splitting
|
||||
@ -1314,7 +1392,6 @@ assert(rc == QMCKL_SUCCESS);
|
||||
If the determinant of the Slater-matrix is passed, it will be updated to the determinant resulting
|
||||
from applying the updates to the original matrix.
|
||||
|
||||
|
||||
*** Requirements
|
||||
|
||||
* ~context~ is not ~QMCKL_NULL_CONTEXT~
|
||||
@ -1454,8 +1531,7 @@ assert(rc == QMCKL_SUCCESS);
|
||||
#+end_src
|
||||
|
||||
* Woodbury 3x3 and 2x2 with Sherman-Morrison and update splitting
|
||||
|
||||
** ~qmckl_sherman_morrison_smw32s~
|
||||
** ~qmckl_sherman_morrison_smw32s~
|
||||
:PROPERTIES:
|
||||
:Name: qmckl_sherman_morrison_smw32s
|
||||
:CRetType: qmckl_exit_code
|
||||
@ -1639,7 +1715,7 @@ qmckl_exit_code qmckl_sherman_morrison_smw32s(const qmckl_context context,
|
||||
|
||||
This kernel performs best for update cycles with 2 or more rank-1 updates and the fail-rate is low.
|
||||
|
||||
** Fortran interface :noexport:
|
||||
** Fortran interface :noexport:
|
||||
:PROPERTIES:
|
||||
:Name: qmckl_sherman_morrison_smw32s
|
||||
:CRetType: qmckl_exit_code
|
||||
|
||||
Loading…
Reference in New Issue
Block a user