H with pseudo doesnt segfault

scripts/ezfio_interface/ezfio_generate_provider.py

@@ -22,6 +22,7 @@ BEGIN_PROVIDER [ %(type)s, %(name)s %(size)s ]
 
   logical                        :: has
   PROVIDE ezfio_filename
+  %(test_null_size)s
   call ezfio_has_%(ezfio_dir)s_%(ezfio_name)s(has)
   if (has) then
     call ezfio_get_%(ezfio_dir)s_%(ezfio_name)s(%(name)s)
@@ -44,6 +45,7 @@ END_PROVIDER
 
     def __repr__(self):
         self.set_write()
+        self.set_test_null_size()
         for v in self.values:
             if not v:
                 msg = "Error : %s is not set in EZFIO.cfg" % (v)
@@ -54,22 +56,31 @@ END_PROVIDER
 
         return self.data % self.__dict__
 
+    def set_test_null_size(self):
+        if "size" not in self.__dict__:
+            self.__dict__["size"] = ""
+        if self.size != "":
+            self.test_null_size = "if (size(%s) == 0) return\n" % ( self.name )
+        else:
+            self.test_null_size = ""
+
     def set_write(self):
         self.write = ""
         if "size" in self.__dict__:
             return
-        if self.type in self.write_correspondance:
-            write = self.write_correspondance[self.type]
-            output = self.output
-            name = self.name
+        else:
+            if self.type in self.write_correspondance:
+                write = self.write_correspondance[self.type]
+                output = self.output
+                name = self.name
 
-            l_write = ["",
-                       "  call write_time(%(output)s)",
-                       "  call %(write)s(%(output)s, %(name)s, &",
-                       "     '%(name)s')",
-                       ""]
+                l_write = ["",
+                          "  call write_time(%(output)s)",
+                          "  call %(write)s(%(output)s, %(name)s, &",
+                          "     '%(name)s')",
+                          ""]
 
-            self.write = "\n".join(l_write) % locals()
+                self.write = "\n".join(l_write) % locals()
 
     def set_type(self, t):
         self.type = t.lower()

src/Integrals_Monoelec/pot_ao_pseudo_ints.irp.f

@@ -3,10 +3,14 @@ BEGIN_PROVIDER [ double precision, ao_pseudo_integral, (ao_num_align,ao_num)]
   BEGIN_DOC
 ! Pseudo-potential
   END_DOC
+  ao_pseudo_integral = 0.d0
   if (do_pseudo) then
-    ao_pseudo_integral = ao_pseudo_integral_local + ao_pseudo_integral_non_local 
-  else
-    ao_pseudo_integral = 0.d0
+    if (pseudo_klocmax > 0) then
+      ao_pseudo_integral += ao_pseudo_integral_local
+    endif
+    if (pseudo_kmax > 0) then
+      ao_pseudo_integral += ao_pseudo_integral_non_local 
+    endif
   endif
 END_PROVIDER