uhf integrals in ghf mode

Author: hczhai

.github/workflows/build.yml

@@ -665,7 +665,7 @@ jobs:
           cmake --version
           python -m pip install wheel delocate==0.10.7
           export _PYTHON_HOST_PLATFORM="macosx-14.0-arm64"
-          export SDKROOT=/Applications/Xcode_14.3.1.app/Contents/Developer/Platforms/MacOSX.platform/Developer/SDKs/MacOSX.sdk
+          export SDKROOT=/Applications/Xcode_15.4.app/Contents/Developer/Platforms/MacOSX.platform/Developer/SDKs/MacOSX.sdk
           export PLAT="arm64"
           python -m pip wheel . -w ./dist --no-deps
           delocate-wheel --require-archs=arm64 -k dist/*.whl

docs/source/tutorial/qc-hamiltonians.ipynb

@@ -349,8 +349,7 @@
       "source": [
         "driver = DMRGDriver(scratch=\"./tmp\", symm_type=SymmetryTypes.SGF, n_threads=4)\n",
         "\n",
-        "driver.n_sites = ncas\n",
-        "g2e = driver.unpack_g2e(g2e)\n",
+        "g2e = driver.unpack_g2e(g2e, n_sites=ncas)\n",
         "orb_sym = [orb_sym[i // 2] for i in range(len(orb_sym) * 2)]\n",
         "n_sites = ncas * 2\n",
         "\n",

pyblock2/driver/core.py

@@ -3514,15 +3514,33 @@ def get_qc_mpo(
             if g2e is not None and isinstance(g2e, np.ndarray) and g2e.ndim == 4:
                 g2e = (g2e, g2e, g2e)
         elif SymmetryTypes.SGF in bw.symm_type or SymmetryTypes.SGB in bw.symm_type:
-            if (
+            if h1e is not None and (
+                (isinstance(h1e, np.ndarray) and h1e.ndim == 3) or
+                (isinstance(h1e, tuple) and len(h1e) == 2)
+            ):
+                gh1e = np.zeros((len(h1e[0]) * 2,) * 2)
+                gh1e[0::2, 0::2] = h1e[0]
+                gh1e[1::2, 1::2] = h1e[1]
+                h1e = gh1e
+            elif (
                 h1e is not None
                 and hasattr(self, "n_sites")
                 and len(h1e) * 2 == self.n_sites
             ):
                 gh1e = np.zeros((len(h1e) * 2,) * 2)
                 gh1e[0::2, 0::2] = gh1e[1::2, 1::2] = h1e
                 h1e = gh1e
-            if (
+            if g2e is not None and (
+                (isinstance(g2e, np.ndarray) and h1e.ndim == 5) or
+                (isinstance(g2e, tuple) and len(g2e) == 3)
+            ):
+                gg2e = np.zeros((len(g2e[0]) * 2,) * 4)
+                gg2e[0::2, 0::2, 0::2, 0::2] = g2e[0]
+                gg2e[0::2, 0::2, 1::2, 1::2] = g2e[1]
+                gg2e[1::2, 1::2, 0::2, 0::2] = g2e[1].transpose(2, 3, 0, 1)
+                gg2e[1::2, 1::2, 1::2, 1::2] = g2e[2]
+                g2e = gg2e
+            elif (
                 g2e is not None
                 and hasattr(self, "n_sites")
                 and len(g2e) * 2 == self.n_sites