some conflicts later...

TREX-CoE · Dec 23, 2024 · 538a929 · 538a929
2 parents 467411c + ac5d553
commit 538a929
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Showing 9 changed files with 4,993 additions and 3,616 deletions.
diff --git a/.github/workflows/test-build.yml b/.github/workflows/test-build.yml
@@ -33,7 +33,7 @@ jobs:
         ./autogen.sh
         mkdir _build
         cd _build
-        ../configure --enable-silent-rules --enable-python
+        ../configure --enable-python
         make -j 4
         sudo make install
 
@@ -45,8 +45,8 @@ jobs:
       if: failure()
       uses: actions/upload-artifact@v4
       with:
-        name: test-report-ubuntu
-        path: test-suite.log
+        name: qmckl-standard
+        path: _build/test-suite.log
 
     - name: Dist test
       run: make distcheck
@@ -94,7 +94,7 @@ jobs:
         ./autogen.sh
         mkdir _build_debug
         cd _build_debug
-        ../configure --enable-debug --enable-silent-rules
+        ../configure --enable-debug --disable-doc
         make -j2
 
     - name: Run test
@@ -105,7 +105,7 @@ jobs:
       if: failure()
       uses: actions/upload-artifact@v4
       with:
-        name: test-report-ubuntu-debug
+        name: qmckl-debug
         path: _build_debug/test-suite.log
 
   hpc:
@@ -124,7 +124,7 @@ jobs:
         git clone https://github.com/TREX-CoE/trexio.git
         cd trexio
         ./autogen.sh
-        ./configure --prefix=/usr
+        ./configure --prefix=/usr 
         make -j 4
         sudo make install
 
@@ -133,7 +133,7 @@ jobs:
         ./autogen.sh
         mkdir _build_hpc
         cd _build_hpc
-        ../configure --enable-hpc
+        ../configure --enable-hpc --disable-doc
         make -j2
 
     - name: Run test
@@ -144,7 +144,7 @@ jobs:
       if: failure()
       uses: actions/upload-artifact@v4
       with:
-        name: test-report-ubuntu-debug
+        name: qmckl-hpc
         path: _build_hpc/test-suite.log
 
   macos:
@@ -189,6 +189,6 @@ jobs:
       if: failure()
       uses: actions/upload-artifact@v4
       with:
-        name: test-report-macos-x86
+        name: qmckl-macos-x86
         path: _build_hpc/test-suite.log
 
diff --git a/Makefile.am b/Makefile.am
@@ -48,6 +48,7 @@ qmckl_h = include/qmckl.h
 qmckl_f = include/qmckl_f.F90
 qmckl_fo = include/qmckl_f.o
 include_HEADERS = $(qmckl_h) $(qmckl_f)
+test_headers = include/chbrclf.h include/n2.h
 
 QMCKL_TEST_DIR = $(abs_srcdir)/share/qmckl/test_data/
 
@@ -76,7 +77,7 @@ ln_s_verbose_0 = @echo "  LN_S     $<";
 
 # Include Guix manifest in the source code distribution tarball
 tools_qmckl_scm = tools/qmckl.scm
-EXTRA_DIST += $(tools_qmckl_scm)
+EXTRA_DIST += $(tools_qmckl_scm) $(test_headers)
 
 # Documentation rules
 if HAVE_DOC

diff --git a/configure.ac b/configure.ac
@@ -55,7 +55,7 @@ AC_ARG_WITH([ifort],
 
 AS_IF([test "x$with_ifort" = "xyes"], [
   FC=ifort
-  FCFLAGS="-march=native -ip -Ofast -ftz -finline -g -mkl=sequential" ])
+  FCFLAGS="-march=native -ip -O3 -finline -g -mkl=sequential" ])
 
 # Intel C compiler
 AC_ARG_WITH([icx],
@@ -66,7 +66,7 @@ AC_ARG_WITH([icx],
 
 AS_IF([test "x$with_icx" = "xyes"], [
   CC=icx
-  CFLAGS="-march=native -Ofast -finline -g -qmkl=sequential" ])
+  CFLAGS="-march=native -O3 -finline -g -qmkl=sequential" ])
 
 AS_IF([test "x$with_icx.$with_ifort" = "xyes.yes"], [
   ax_blas_ok="yes"
@@ -82,7 +82,7 @@ AC_ARG_WITH([icc],
 
 AS_IF([test "x$with_icc" = "xyes"], [
   CC=icc
-  CFLAGS="-march=native -ip -Ofast -ftz -finline -g -mkl=sequential" ])
+  CFLAGS="-march=native -ip -O3 -finline -g -mkl=sequential" ])
 
 AS_IF([test "x$with_icc.$with_ifort" = "xyes.yes"], [
   ax_blas_ok="yes"
@@ -359,6 +359,13 @@ AS_IF([test "x$ok" = "xyes"], [
 ])
 
 
+AC_ARG_ENABLE(sanitizer, [AS_HELP_STRING([--enable-sanitizer],[enable sanitizer debug flags])], ok=$enableval, ok=no)
+if test "$ok" = "yes"; then
+  CFLAGS="${CFLAGS} -fsanitize=address -fsanitize=undefined -fsanitize=leak -fsanitize=pointer-compare -fsanitize=pointer-subtract -fsanitize=bounds -fsanitize=bounds-strict"
+  FCFLAGS="${FCFLAGS} -fsanitize=address -fsanitize=undefined -fsanitize=leak -fsanitize=pointer-compare -fsanitize=pointer-subtract -fsanitize=bounds -fsanitize=bounds-strict"
+fi
+
+
 
 ##
 

diff --git a/include/n2.h b/include/n2.h
@@ -10,7 +10,7 @@ double n2_nucl_coord[3][n2_nucl_num] =
 #define n2_elec_up_num  ((int64_t) 5)
 #define n2_elec_dn_num  ((int64_t) 5)
 #define n2_elec_num     ((int64_t) 10)
-#define n2_walk_num     ((int64_t) 1)
+#define n2_walk_num     ((int64_t) 2)
 
 double n2_elec_coord[n2_walk_num][n2_elec_num][3] = { {
     {-0.250655104764153      ,  0.503070975550133      ,  -0.166554344502303},
@@ -22,6 +22,16 @@ double n2_elec_coord[n2_walk_num][n2_elec_num][3] = { {
     {-0.232271834949124      , -1.059321673434182E-002 ,  -0.504862241464867},
     { 1.09360863531826       , -2.036103063808752E-003 ,  -2.702796910818986E-002},
     {-0.108090166832043      ,  0.189161729653261      ,   2.15398313919894},
+    { 0.397978144318712      , -0.254277292595981      ,   2.54553335476344}},{
+    {-0.108090166832043      ,  0.189161729653261      ,   2.15398313919894},
+    { 1.09360863531826       , -2.036103063808752E-003 ,  -2.702796910818986E-002},
+    {-0.232271834949124      , -1.059321673434182E-002 ,  -0.504862241464867},
+    {-0.127732483187947      , -0.138975497694196      ,  -8.669850480215846E-002},
+    { 0.766647499681200      , -0.293515395797937      ,   3.66454589201239 },
+    {-4.901239896295210E-003 , -1.120440036458986E-002 ,   1.99761909330422 },
+    { 1.61335569047166       , -0.615556732874863      ,  -1.43165470979934 },
+    {-0.587812193472177      , -0.128751981129274      ,   0.187773606533075},
+    {-0.250655104764153      ,  0.503070975550133      ,  -0.166554344502303},
     { 0.397978144318712      , -0.254277292595981      ,   2.54553335476344}}};
 
 /* Jastrow related */

diff --git a/org/qmckl_electron.org b/org/qmckl_electron.org
@@ -678,25 +678,32 @@ for (int64_t i=0 ; i<3*elec_num*walk_num ; ++i) {
 *** Get
 
     #+begin_src c :comments org :tangle (eval h_func) :noweb yes
-qmckl_exit_code qmckl_get_electron_ee_distance(qmckl_context context, double* const distance);
+qmckl_exit_code
+qmckl_get_electron_ee_distance(qmckl_context context,
+                               double* const distance,
+                               const int64_t size_max);
     #+end_src
 
     #+begin_src f90 :tangle (eval fh_func) :comments org :exports none
 interface
-  integer(c_int32_t) function qmckl_get_electron_ee_distance(context, distance) &
+  integer(c_int32_t) function qmckl_get_electron_ee_distance(context, distance, size_max) &
     bind(C)
     use, intrinsic :: iso_c_binding
     import
     implicit none
     integer (c_int64_t) , intent(in)  , value :: context
     real    (c_double ) , intent(out)         :: distance(*)
+    integer (c_int64_t) , intent(in)          :: size_max
   end function
 end interface
     #+end_src
 
 
     #+begin_src c :comments org :tangle (eval c) :noweb yes  :exports none
-qmckl_exit_code qmckl_get_electron_ee_distance(qmckl_context context, double* const distance)
+qmckl_exit_code
+qmckl_get_electron_ee_distance(qmckl_context context,
+                               double* const distance,
+                               const int64_t size_max)
 {
   if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
     return QMCKL_NULL_CONTEXT;
@@ -707,10 +714,23 @@ qmckl_exit_code qmckl_get_electron_ee_distance(qmckl_context context, double* co
   rc = qmckl_provide_ee_distance(context);
   if (rc != QMCKL_SUCCESS) return rc;
 
+  if (distance == NULL) {
+    return qmckl_failwith( context,
+                           QMCKL_INVALID_ARG_2,
+                           "qmckl_get_electron_ee_distance",
+                           "distance is a null pointer");
+  }
+
   qmckl_context_struct* const ctx = (qmckl_context_struct*) context;
   assert (ctx != NULL);
 
-  size_t sze = ctx->electron.num * ctx->electron.num * ctx->electron.walker.num;
+  const int64_t sze = ctx->electron.num * ctx->electron.num * ctx->electron.walker.num;
+  if (size_max < sze) {
+    return qmckl_failwith( context,
+                           QMCKL_INVALID_ARG_3,
+                           "qmckl_get_electron_ee_distance",
+                           "size_max < num*num*walk_num");
+  }
   memcpy(distance, ctx->electron.ee_distance, sze * sizeof(double));
 
   return QMCKL_SUCCESS;
@@ -901,7 +921,7 @@ assert(qmckl_electron_provided(context));
 
 
 double ee_distance[walk_num * elec_num * elec_num];
-rc = qmckl_get_electron_ee_distance(context, ee_distance);
+rc = qmckl_get_electron_ee_distance(context, ee_distance, walk_num * elec_num * elec_num);
 
 // (e1,e2,w)
 // (0,0,0) == 0.
@@ -1133,24 +1153,31 @@ qmckl_check(context, rc);
 *** Get
 
     #+begin_src c :comments org :tangle (eval h_func) :noweb yes
-qmckl_exit_code qmckl_get_electron_en_distance(qmckl_context context, double* distance);
+qmckl_exit_code
+qmckl_get_electron_en_distance(qmckl_context context,
+                               double* const distance,
+                               const int64_t size_max);
     #+end_src
 
     #+begin_src f90 :tangle (eval fh_func) :comments org :exports none
 interface
-  integer(c_int32_t) function qmckl_get_electron_en_distance(context, distance) &
+  integer(c_int32_t) function qmckl_get_electron_en_distance(context, distance, size_max) &
     bind(C)
     use, intrinsic :: iso_c_binding
     import
     implicit none
     integer (c_int64_t) , intent(in)  , value :: context
     real    (c_double ) , intent(out)         :: distance(*)
+    integer (c_int64_t) , intent(in)          :: size_max
   end function
 end interface
     #+end_src
 
     #+begin_src c :comments org :tangle (eval c) :noweb yes  :exports none
-qmckl_exit_code qmckl_get_electron_en_distance(qmckl_context context, double* distance)
+qmckl_exit_code
+qmckl_get_electron_en_distance(qmckl_context context,
+                               double* const distance,
+                               const int64_t size_max)
 {
 
   if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
@@ -1165,7 +1192,20 @@ qmckl_exit_code qmckl_get_electron_en_distance(qmckl_context context, double* di
   qmckl_context_struct* const ctx = (qmckl_context_struct*) context;
   assert (ctx != NULL);
 
+  if (distance == NULL) {
+    return qmckl_failwith( context,
+                           QMCKL_INVALID_ARG_2,
+                           "qmckl_get_electron_en_distance",
+                           "distance is a null pointer");
+  }
+
   size_t sze = ctx->point.num * ctx->nucleus.num;
+  if (size_max < sze) {
+    return qmckl_failwith( context,
+                           QMCKL_INVALID_ARG_3,
+                           "qmckl_get_electron_en_distance",
+                           "size_max < num*nucl_num");
+  }
   memcpy(distance, ctx->electron.en_distance, sze * sizeof(double));
 
   return QMCKL_SUCCESS;
@@ -1385,7 +1425,7 @@ assert(qmckl_nucleus_provided(context));
 
 double en_distance[walk_num][elec_num][nucl_num];
 
-rc = qmckl_get_electron_en_distance(context, &(en_distance[0][0][0]));
+rc = qmckl_get_electron_en_distance(context, &(en_distance[0][0][0]), walk_num * elec_num * nucl_num);
 qmckl_check(context, rc);
 
 // (e,n,w) in Fortran notation