Fix fortran strings in trexio interface

.github/workflows/test-build.yml

@@ -40,7 +40,9 @@ jobs:
     - name: Build QMCkl
       run: |
         ./autogen.sh
-        ./configure --enable-silent-rules --enable-debug
+        mkdir _build
+        cd _build
+        ../configure --enable-silent-rules --enable-debug
         make -j 4
 
     - name: Run test
@@ -72,7 +74,7 @@ jobs:
     - uses: actions/checkout@v2
     - name: install dependencies
       run: brew install emacs hdf5 automake pkg-config
-      
+
     - name: Symlink gfortran (macOS)
       if: runner.os == 'macOS'
       run: |
@@ -89,6 +91,28 @@ jobs:
         git clone https://github.com/TREX-CoE/trexio.git
         cd trexio
         ./autogen.sh
+        mkdir _build
+        cd _build
+        ../configure --enable-silent-rules
+        make -j 4
+
+    - name: Run test
+      run: make -j 4 check
+
+    - name: Archive test log file
+      if: failure()
+      uses: actions/upload-artifact@v2
+      with:
+        name: test-report-ubuntu
+        path: test-suite.log
+
+    - name: Dist test
+      run: make distcheck
+
+    - name: Archive test log file
+      if: failure()
+      uses: actions/upload-artifact@v2
+      with:
         ./configure --prefix=${PWD}/_install --enable-silent-rules
         make -j 4
         make install

org/qmckl_ao.org

@@ -2822,6 +2822,72 @@ qmckl_get_ao_basis_ao_vgl (qmckl_context context,
   end interface
     #+end_src
 
+    Uses the give array to compute the VGL.
+
+    #+begin_src c :comments org :tangle (eval h_func) :noweb yes
+qmckl_exit_code
+qmckl_get_ao_basis_ao_vgl_inplace (qmckl_context context,
+                                   double* const ao_vgl,
+                                   const int64_t size_max);
+    #+end_src
+
+    #+begin_src c :comments org :tangle (eval c) :noweb yes  :exports none
+qmckl_exit_code
+qmckl_get_ao_basis_ao_vgl_inplace (qmckl_context context,
+                                   double* const ao_vgl,
+                                   const int64_t size_max)
+{
+
+  if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
+    return qmckl_failwith( context,
+                           QMCKL_INVALID_CONTEXT,
+                           "qmckl_get_ao_basis_ao_vgl",
+                           NULL);
+  }
+
+  qmckl_exit_code rc;
+
+  qmckl_context_struct* const ctx = (qmckl_context_struct* const) context;
+  assert (ctx != NULL);
+
+  int64_t sze = ctx->ao_basis.ao_num * 5 * ctx->point.num;
+  if (size_max < sze) {
+    return qmckl_failwith( context,
+                           QMCKL_INVALID_ARG_3,
+                           "qmckl_get_ao_basis_ao_vgl",
+                           "input array too small");
+  }
+
+  rc = qmckl_context_touch(context);
+  if (rc != QMCKL_SUCCESS) return rc;
+
+  double* old_array = ctx->ao_basis.ao_vgl;
+
+  ctx->ao_basis.ao_vgl = ao_vgl;
+
+  rc = qmckl_provide_ao_vgl(context);
+  if (rc != QMCKL_SUCCESS) return rc;
+
+  ctx->ao_basis.ao_vgl = old_array;
+
+  return QMCKL_SUCCESS;
+}
+    #+end_src
+
+    #+begin_src f90 :tangle (eval fh_func) :comments org :exports none
+  interface
+     integer(c_int32_t) function qmckl_get_ao_basis_ao_vgl_inplace (context, &
+          ao_vgl, size_max) bind(C)
+       use, intrinsic :: iso_c_binding
+       import
+       implicit none
+       integer (c_int64_t) , intent(in)  , value :: context
+       double precision,     intent(out)         :: ao_vgl(*)
+       integer (c_int64_t) , intent(in)  , value :: size_max
+     end function qmckl_get_ao_basis_ao_vgl_inplace
+  end interface
+    #+end_src
+
 * Radial part
 
 ** General functions for Gaussian basis functions

org/qmckl_nucleus.org

@@ -668,14 +668,14 @@ assert(!qmckl_nucleus_provided(context));
 rc = qmckl_get_nucleus_coord (context, 'N', nucl_coord2, 3*nucl_num);
 assert(rc == QMCKL_SUCCESS);
 for (size_t k=0 ; k<3 ; ++k) {
-  for (size_t i=0 ; i<nucl_num ; ++i) {
+  for (int64_t i=0 ; i<nucl_num ; ++i) {
     assert( nucl_coord[nucl_num*k+i] == nucl_coord2[3*i+k] );
   }
 }
 
 rc = qmckl_get_nucleus_coord (context, 'T', nucl_coord2, 3*nucl_num);
 assert(rc == QMCKL_SUCCESS);
-for (size_t i=0 ; i<3*nucl_num ; ++i) {
+for (int64_t i=0 ; i<3*nucl_num ; ++i) {
   assert( nucl_coord[i] == nucl_coord2[i] );
 }
 
@@ -689,7 +689,7 @@ assert(rc == QMCKL_SUCCESS);
 
 rc = qmckl_get_nucleus_charge(context, nucl_charge2, nucl_num);
 assert(rc == QMCKL_SUCCESS);
-for (size_t i=0 ; i<nucl_num ; ++i) {
+for (int64_t i=0 ; i<nucl_num ; ++i) {
   assert( nucl_charge[i] == nucl_charge2[i] );
  }
 assert(qmckl_nucleus_provided(context));

org/qmckl_trexio.org

@@ -1055,20 +1055,22 @@ qmckl_trexio_read_mo_X(qmckl_context context, trexio_t* const file)
   #+begin_src c :tangle (eval h_func)
 qmckl_exit_code
 qmckl_trexio_read(const qmckl_context context,
-                  const char* file_name);
+                  const char* file_name,
+                  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_trexio_read &
-          (context, file_name) &
+          (context, file_name, size_max) &
           bind(C)
         use, intrinsic :: iso_c_binding
         import
         implicit none
 
         integer  (c_int64_t) , intent(in)  , value :: context
-        character(c_char   ) , intent(in)          :: file_name(*)
+        integer  (c_int64_t) , intent(in)  , value :: size_max
+        character(c_char   ) , intent(in)          :: file_name(size_max)
 
       end function qmckl_trexio_read
     end interface
@@ -1076,16 +1078,19 @@ qmckl_trexio_read(const qmckl_context context,
 
   #+begin_src c :tangle (eval c)
 qmckl_exit_code
-qmckl_trexio_read(const qmckl_context context, const char* file_name)
+qmckl_trexio_read(const qmckl_context context, const char* file_name, const int64_t size_max)
 {
   if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
     return false;
   }
 
   qmckl_exit_code rc;
+  char file_name_new[size_max+1];
+  strncpy(file_name_new, file_name, size_max+1);
+  file_name_new[size_max] = '\0';
 
 #ifdef HAVE_TREXIO
-  trexio_t* file = qmckl_trexio_open_X(file_name, &rc);
+  trexio_t* file = qmckl_trexio_open_X(file_name_new, &rc);
   if (file == NULL) {
     trexio_close(file);
     return qmckl_failwith( context,
@@ -1164,7 +1169,7 @@ strncat(fname, "/chbrclf", 255);
 printf("Test file: %s\n", fname);
 
 rc = qmckl_set_electron_walk_num(context, walk_num);
-rc = qmckl_trexio_read(context, fname);
+rc = qmckl_trexio_read(context, fname, 255);
 
 if (rc != QMCKL_SUCCESS) {
   printf("%s\n", qmckl_string_of_error(rc));