Merge branch 'master' into jastrow_vj

org/qmckl_ao.org

@@ -1087,7 +1087,7 @@ interface
   end function
 end interface
 interface
-  integer(c_int32_t) function qmckl_set_ao_basis_nucleus_shell_ang_mom(context,shell_ang_mom) &
+  integer(c_int32_t) function qmckl_set_ao_basis_shell_ang_mom(context,shell_ang_mom) &
     bind(C)
     use, intrinsic :: iso_c_binding
     import
@@ -1097,7 +1097,7 @@ interface
   end function
 end interface
 interface
-  integer(c_int32_t) function qmckl_set_ao_basis_nucleus_shell_prim_num(context,shell_prim_num) &
+  integer(c_int32_t) function qmckl_set_ao_basis_shell_prim_num(context,shell_prim_num) &
     bind(C)
     use, intrinsic :: iso_c_binding
     import
@@ -1107,7 +1107,7 @@ interface
   end function
 end interface
 interface
-  integer(c_int32_t) function qmckl_set_ao_basis_nucleus_shell_prim_index(context,shell_prim_index) &
+  integer(c_int32_t) function qmckl_set_ao_basis_shell_prim_index(context,shell_prim_index) &
     bind(C)
     use, intrinsic :: iso_c_binding
     import
@@ -1117,7 +1117,7 @@ interface
   end function
 end interface
 interface
-  integer(c_int32_t) function qmckl_set_ao_basis_nucleus_shell_factor(context,shell_factor) &
+  integer(c_int32_t) function qmckl_set_ao_basis_shell_factor(context,shell_factor) &
     bind(C)
     use, intrinsic :: iso_c_binding
     import
@@ -1127,7 +1127,7 @@ interface
   end function
 end interface
 interface
-  integer(c_int32_t) function qmckl_set_ao_basis_nucleus_exponent(context,exponent) &
+  integer(c_int32_t) function qmckl_set_ao_basis_exponent(context,exponent) &
     bind(C)
     use, intrinsic :: iso_c_binding
     import
@@ -1137,7 +1137,7 @@ interface
   end function
 end interface
 interface
-  integer(c_int32_t) function qmckl_set_ao_basis_nucleus_coefficient(context,coefficient) &
+  integer(c_int32_t) function qmckl_set_ao_basis_coefficient(context,coefficient) &
     bind(C)
     use, intrinsic :: iso_c_binding
     import
@@ -1147,7 +1147,7 @@ interface
   end function
 end interface
 interface
-  integer(c_int32_t) function qmckl_set_ao_basis_nucleus_prim_factor(context,prim_factor) &
+  integer(c_int32_t) function qmckl_set_ao_basis_prim_factor(context,prim_factor) &
     bind(C)
     use, intrinsic :: iso_c_binding
     import
@@ -1848,6 +1848,20 @@ qmckl_exit_code qmckl_get_ao_basis_shell_vgl(qmckl_context context, double* cons
 }
     #+end_src
 
+    #+begin_src f90 :tangle (eval fh_func) :comments org :exports none
+    interface
+      integer(c_int32_t) function qmckl_get_ao_basis_shell_vgl (context, shell_vgl) &
+          bind(C)
+        use, intrinsic :: iso_c_binding
+        import
+        implicit none
+
+        integer (c_int64_t) , intent(in)  , value :: context
+        double precision,     intent(out)         :: shell_vgl(*)
+      end function
+    end interface
+    #+end_src
+
 *** Provide
 
     #+begin_src c :comments org :tangle (eval h_private_func) :noweb yes :exports none
@@ -1987,6 +2001,7 @@ integer function qmckl_compute_ao_basis_shell_gaussian_vgl_f(context, &
   info = QMCKL_SUCCESS
   
   ! Don't compute exponentials when the result will be almost zero.
+  ! TODO : Use numerical precision here
   cutoff = -dlog(1.d-15)
 
   do inucl=1,nucl_num
@@ -2253,7 +2268,6 @@ assert( fabs(shell_vgl[14][4][1][15] - ( 1.572966698871693e-02)) < 1.e-14 );
 }  
      #+end_src
 
-
 * Polynomial part
 ** General functions for Powers of $x-X_i$
    :PROPERTIES:

org/qmckl_electron.org

@@ -607,6 +607,30 @@ qmckl_set_electron_rescale_factor_en(qmckl_context context,
 
   return QMCKL_SUCCESS;
 }
+   #+end_src
+
+   #+begin_src f90 :comments org :tangle (eval fh_func) :noweb yes
+interface
+  integer(c_int32_t) function qmckl_set_electron_num(context, alpha, beta) bind(C)
+    use, intrinsic :: iso_c_binding
+    import
+    implicit none
+
+    integer (c_int64_t) , intent(in)  , value :: context                                  
+    integer (c_int64_t) , intent(in)  , value :: alpha
+    integer (c_int64_t) , intent(in)  , value :: beta 
+  end function
+end interface
+interface
+  integer(c_int32_t) function qmckl_set_electron_walk_num(context, walk_num) bind(C)
+    use, intrinsic :: iso_c_binding
+    import
+    implicit none
+
+    integer (c_int64_t) , intent(in)  , value :: context                                  
+    integer (c_int64_t) , intent(in)  , value :: walk_num
+  end function
+end interface
    #+end_src
 
     The following function sets the electron coordinates of all the
@@ -696,6 +720,20 @@ qmckl_set_electron_coord(qmckl_context context, const char transp, const double*
 }
    #+end_src
 
+   #+begin_src f90 :comments org :tangle (eval fh_func) :noweb yes
+interface
+  integer(c_int32_t) function qmckl_set_electron_coord(context, transp, coord) bind(C)
+    use, intrinsic :: iso_c_binding
+    import
+    implicit none
+
+    integer (c_int64_t) , intent(in)  , value :: context                                  
+    character           , intent(in)  , value :: transp 
+    double precision    , intent(in)          :: coord(*)
+  end function
+end interface
+   #+end_src
+
 ** Test
 
    #+begin_src python :results output :exports none