Fix Fortran APIs

sunqm · Feb 14, 2018 · 76061ee · 76061ee
1 parent 9ef49df
commit 76061ee
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Showing 3 changed files with 16 additions and 10 deletions.
diff --git a/ChangeLog b/ChangeLog
@@ -1,4 +1,6 @@
-Version 3.0.7  (2017-01-15):
+Version 3.0.8  (2018-02-14):
+	* Fix Fortran APIs
+Version 3.0.7  (2018-01-15):
 	* Add 3-center SOC integrals
 Version 3.0.6  (2017-12-20):
 	* Add integrals for X2C graidents and hessian

diff --git a/README.md b/README.md
@@ -3,9 +3,9 @@ qcint (quick libcint)
 
 An optimized libcint branch for X86 platform
 
-version 3.0.7
+version 3.0.8
 
-2017-01-15
+2018-02-14
 
 
 What is qcint

diff --git a/src/c2f.h b/src/c2f.h
@@ -20,30 +20,34 @@
 
 #define ALL_CINT_FORTRAN_(NAME) \
 int c##NAME##_sph_(double *out, int *shls, int *atm, int *natm, \
-                    int *bas, int *nbas, double *env, CINTOpt *opt) { \
+                    int *bas, int *nbas, double *env, int64_t optptr_as_integer8) { \
+        CINTOpt **opt = (CINTOpt **)optptr_as_integer8; \
         return NAME##_sph(out, NULL, shls, \
-                          atm, *natm, bas, *nbas, env, opt, NULL); \
+                          atm, *natm, bas, *nbas, env, *opt, NULL); \
 } \
 void c##NAME##_sph_optimizer_(CINTOpt **opt, int *atm, int *natm, \
                               int *bas, int *nbas, double *env) { \
         NAME##_optimizer(opt, atm, *natm, bas, *nbas, env); \
 } \
 int c##NAME##_cart_(double *out, int *shls, int *atm, int *natm, \
-                    int *bas, int *nbas, double *env, CINTOpt *opt) { \
+                    int *bas, int *nbas, double *env, int64_t optptr_as_integer8) { \
+        CINTOpt **opt = (CINTOpt **)optptr_as_integer8; \
         return NAME##_cart(out, NULL, shls, \
-                           atm, *natm, bas, *nbas, env, opt, NULL); \
+                           atm, *natm, bas, *nbas, env, *opt, NULL); \
 } \
 void c##NAME##_cart_optimizer_(CINTOpt **opt, int *atm, int *natm, \
                                int *bas, int *nbas, double *env) { \
         NAME##_optimizer(opt, atm, *natm, bas, *nbas, env); \
 } \
 int c##NAME##_(double *out, int *shls, int *atm, int *natm, \
-               int *bas, int *nbas, double *env, CINTOpt *opt) { \
+               int *bas, int *nbas, double *env, int64_t optptr_as_integer8) { \
+        CINTOpt **opt = (CINTOpt **)optptr_as_integer8; \
         return NAME##_spinor((double complex *)out, NULL, shls, \
-                             atm, *natm, bas, *nbas, env, opt, NULL); \
+                             atm, *natm, bas, *nbas, env, *opt, NULL); \
 } \
-void c##NAME##_optimizer_(CINTOpt **opt, int *atm, int *natm, \
+void c##NAME##_optimizer_(int64_t optptr_as_integer8, int *atm, int *natm, \
                          int *bas, int *nbas, double *env) { \
+        CINTOpt **opt = (CINTOpt **)optptr_as_integer8; \
         NAME##_optimizer(opt, atm, *natm, bas, *nbas, env); \
 }