add runtime error for wrong point group

block-hczhai · Aug 9, 2022 · 8ae7855 · 8ae7855
1 parent 57b4ca5
commit 8ae7855
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Showing 4 changed files with 19 additions and 7 deletions.
diff --git a/pyblock2/driver/block2main b/pyblock2/driver/block2main
@@ -833,6 +833,9 @@ if pre_run or not no_pre_run:
     n_sites = n_orbs
     if orb_sym is None:
         orb_sym = VectorUInt8(map(swap_pg, fcidump.orb_sym))
+        for x in orb_sym:
+            if x == 8:
+                raise RuntimeError("Wrong point group symmetry : ", dic.get("sym", "d2h"))
     sym_error = fcidump.symmetrize(orb_sym)
     _print("integral sym error = %12.4g" % sym_error)
     if "k_symmetry" in dic:

diff --git a/pyblock2/driver/core.py b/pyblock2/driver/core.py
@@ -124,6 +124,9 @@ def read_fcidump(self, filename, pg='d2h', rescale=None, iprint=1):
         fcidump.read(filename)
         swap_pg = getattr(bw.b.PointGroup, "swap_" + pg)
         self.orb_sym = bw.b.VectorUInt8(map(swap_pg, fcidump.orb_sym))
+        for x in self.orb_sym:
+            if x == 8:
+                raise RuntimeError("Wrong point group symmetry : ", pg)
         self.n_sites = fcidump.n_sites
         self.n_elec = fcidump.n_elec
         self.spin = fcidump.twos

diff --git a/src/core/point_group.hpp b/src/core/point_group.hpp
@@ -47,7 +47,7 @@ struct PointGroup {
     // 0  1  2  3  (XOR)
     // A1 A2 B1 B2
     static int16_t swap_c2v(int16_t isym) {
-        static int16_t arr_swap[] = {8, 0, 2, 3, 1};
+        static int16_t arr_swap[] = {8, 0, 2, 3, 1, 8, 8, 8, 8};
         return arr_swap[isym];
     }
     // C2H
@@ -56,7 +56,7 @@ struct PointGroup {
     // 0  1  2  3  (XOR)
     // Ag Bg Au Bu
     static int16_t swap_c2h(int16_t isym) {
-        static int16_t arr_swap[] = {8, 0, 2, 3, 1};
+        static int16_t arr_swap[] = {8, 0, 2, 3, 1, 8, 8, 8, 8};
         return arr_swap[isym];
     }
     // D2
@@ -65,7 +65,7 @@ struct PointGroup {
     // 0  1  2  3  (XOR)
     // A1 B1 B2 B3
     static int16_t swap_d2(int16_t isym) {
-        static int16_t arr_swap[] = {8, 0, 3, 2, 1};
+        static int16_t arr_swap[] = {8, 0, 3, 2, 1, 8, 8, 8, 8};
         return arr_swap[isym];
     }
     // CS
@@ -74,7 +74,7 @@ struct PointGroup {
     // 0  1  (XOR)
     // A' A''
     static int16_t swap_cs(int16_t isym) {
-        static int16_t arr_swap[] = {8, 0, 1};
+        static int16_t arr_swap[] = {8, 0, 1, 8, 8, 8, 8, 8, 8};
         return arr_swap[isym];
     }
     // C2
@@ -83,7 +83,7 @@ struct PointGroup {
     // 0  1  (XOR)
     // A  B
     static int16_t swap_c2(int16_t isym) {
-        static int16_t arr_swap[] = {8, 0, 1};
+        static int16_t arr_swap[] = {8, 0, 1, 8, 8, 8, 8, 8, 8};
         return arr_swap[isym];
     }
     // CI
@@ -92,7 +92,7 @@ struct PointGroup {
     // 0  1  (XOR)
     // Ag Au
     static int16_t swap_ci(int16_t isym) {
-        static int16_t arr_swap[] = {8, 0, 1};
+        static int16_t arr_swap[] = {8, 0, 1, 8, 8, 8, 8, 8, 8};
         return arr_swap[isym];
     }
     // C1
@@ -101,7 +101,7 @@ struct PointGroup {
     // 0  (XOR)
     // A
     static int16_t swap_c1(int16_t isym) {
-        static int16_t arr_swap[] = {8, 0};
+        static int16_t arr_swap[] = {8, 0, 8, 8, 8, 8, 8, 8, 8};
         return arr_swap[isym];
     }
     static int16_t swap_nopg(int16_t isym) {

diff --git a/src/main.cpp b/src/main.cpp
@@ -210,6 +210,12 @@ template <typename S, typename FL> void run(const map<string, string> &params) {
     vector<uint8_t> orbsym = fcidump->template orb_sym<uint8_t>();
     transform(orbsym.begin(), orbsym.end(), orbsym.begin(),
               PointGroup::swap_pg(pg));
+    for (auto x : orbsym)
+        if (x == 8) {
+            cerr << "wrong point group symmetry irrep: pg is "
+                 << (params.count("pg") != 0 ? params.at("pg") : "c1") << endl;
+            abort();
+        }
     typename FCIDUMP<FL>::FP integral_error = fcidump->symmetrize(orbsym);
     if (integral_error != 0)
         cout << "integral error = " << scientific << setprecision(5)