Merge branch 'master' of https://github.com/EmielSlootman/qmckl

org/qmckl_tests.org

@@ -967,15 +967,16 @@ double chbrclf_basis_prim_factor[chbrclf_prim_num] =
 #+end_src
 
 ** Molecular orbitals
+   The file is too large to be included in org-mode.
+
 #+begin_src c
 #define chbrclf_mo_num ((int64_t) 224)
 double chbrclf_mo_coef[chbrclf_mo_num*chbrclf_ao_num] =
 {
-  ... see tests/chbrclf.h
+  ... see include/chbrclf.h
 }
   #+end_src
 
-
 ** Electron coordinates
 
    Electron coordinates are stored in atomic units in normal format.
@@ -1152,7 +1153,7 @@ N2
 
  Nuclear coordinates are stored in atomic units in transposed format.
 
-#+begin_src c :tangle (concat tests "n2.h")
+#+begin_src c :tangle (concat include "n2.h")
 #define n2_nucl_num ((int64_t) 2)
 
 double n2_charge[n2_nucl_num] = { 5., 5.};
@@ -1168,7 +1169,7 @@ double n2_nucl_coord[3][n2_nucl_num] =
 
    Electron coordinates are stored in atomic units in normal format.
 
-#+begin_src c :tangle (concat tests "n2.h")
+#+begin_src c :tangle (concat include "n2.h")
 #define n2_elec_up_num  ((int64_t) 5)
 #define n2_elec_dn_num  ((int64_t) 5)
 #define n2_elec_num     ((int64_t) 10)
@@ -1193,7 +1194,7 @@ double n2_elec_coord[n2_walk_num][n2_elec_num][3] = { {
   This test is mainly for the Jastrow factor and was supplied by
   Ramon Panades Baruetta.
 
-#+begin_src c :tangle (concat tests "n2.h")
+#+begin_src c :tangle (concat include "n2.h")
 /* Jastrow related */
 
 #define n2_type_nucl_num    ((int64_t) 1)

tools/config_tangle.el

@@ -38,6 +38,7 @@
 
 (setq src (concat top_builddir "/src/"))
 (setq tests (concat top_builddir "/tests/"))
+(setq include (concat top_builddir "/include/"))
 (setq name (file-name-nondirectory (substring buffer-file-name 0 -4)))
 (setq f  (concat src name "_f.F90"))
 (setq fh_func (concat src name "_fh_func.F90"))