Fix bug in boundary check for CIntOpt

sunqm · Dec 6, 2022 · 317df07 · 317df07
1 parent 9105ce5
commit 317df07
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Showing 4 changed files with 8 additions and 10 deletions.
diff --git a/CMakeLists.txt b/CMakeLists.txt
@@ -2,7 +2,7 @@ cmake_minimum_required (VERSION 3.5)
 project (qcint C)
 set(qcint_VERSION_MAJOR "5")
 set(qcint_VERSION_MINOR "1")
-set(qcint_VERSION_PATCH "6")
+set(qcint_VERSION_PATCH "7")
 set(qcint_VERSION_TWEAK "0")
 set(qcint_VERSION "${qcint_VERSION_MAJOR}.${qcint_VERSION_MINOR}.${qcint_VERSION_PATCH}")
 set(qcint_SOVERSION "${qcint_VERSION_MAJOR}")

diff --git a/ChangeLog b/ChangeLog
@@ -1,4 +1,4 @@
-Version 5.1.6  (2022-12-05):
+Version 5.1.7  (2022-12-06):
 	* Boundary check when initializing CINTOpt
 
 Version 5.1.5  (2022-08-24):

diff --git a/README.md b/README.md
@@ -3,8 +3,8 @@ qcint (quick libcint)
 
 An optimized libcint branch for X86 platform
 
-version 5.1.6
-2022-12-05
+version 5.1.7
+2022-12-06
 
 
 What is qcint

diff --git a/src/optimizer.c b/src/optimizer.c
@@ -134,16 +134,14 @@ static int *_allocate_index_xyz(CINTOpt *opt, int max_l, int order)
         return buf;
 }
 static void gen_idx(CINTOpt *opt, void (*finit)(), void (*findex_xyz)(),
-                    int order, int max_l, int *ng,
+                    int order, int l_allow, int *ng,
                     int *atm, int natm, int *bas, int nbas, double *env)
 {
         int i, j, k, l, ptr;
         int fakebas[BAS_SLOTS*LMAX1];
-        int max_l1 = _make_fakebas(fakebas, bas, nbas, env);
-        if (max_l == 0) {
-                max_l = max_l1;
-        } else {
-                assert(max_l1 < max_l);
+        int max_l = _make_fakebas(fakebas, bas, nbas, env);
+        if (l_allow != 0) {
+                assert(max_l < l_allow);
         }
         int fakenbas = max_l+1;
         int *buf = _allocate_index_xyz(opt, max_l, order);