docs: fix spin for SGF

block-hczhai · Sep 11, 2024 · fd21c59 · fd21c59
1 parent a27c8b5
commit fd21c59
Showing 1 changed file with 10 additions and 10 deletions.
diff --git a/docs/source/tutorial/qc-hamiltonians.ipynb b/docs/source/tutorial/qc-hamiltonians.ipynb
@@ -354,7 +354,7 @@
         "orb_sym = [orb_sym[i // 2] for i in range(len(orb_sym) * 2)]\n",
         "n_sites = ncas * 2\n",
         "\n",
-        "driver.initialize_system(n_sites=n_sites, n_elec=n_elec, spin=spin, orb_sym=orb_sym)\n",
+        "driver.initialize_system(n_sites=n_sites, n_elec=n_elec, orb_sym=orb_sym)\n",
         "\n",
         "mpo = driver.get_qc_mpo(h1e=h1e, g2e=g2e, ecore=ecore, iprint=1)\n",
         "ket = driver.get_random_mps(tag=\"GS\", bond_dim=250, nroots=1)\n",
@@ -660,7 +660,7 @@
         "    ncore=0, ncas=None, g2e_symm=8)\n",
         "\n",
         "driver = DMRGDriver(scratch=\"./tmp\", symm_type=SymmetryTypes.SGF, n_threads=4)\n",
-        "driver.initialize_system(n_sites=ncas, n_elec=n_elec, spin=spin, orb_sym=orb_sym)\n",
+        "driver.initialize_system(n_sites=ncas, n_elec=n_elec, orb_sym=orb_sym)\n",
         "\n",
         "mpo = driver.get_qc_mpo(h1e=h1e, g2e=g2e, ecore=ecore, iprint=1)\n",
         "ket = driver.get_random_mps(tag=\"GS\", bond_dim=250, nroots=1)\n",
@@ -767,7 +767,7 @@
         "    ncore=0, ncas=None, g2e_symm=8)\n",
         "\n",
         "driver = DMRGDriver(scratch=\"./tmp\", symm_type=SymmetryTypes.SGB, n_threads=4)\n",
-        "driver.initialize_system(n_sites=ncas, n_elec=n_elec, spin=spin, orb_sym=orb_sym, heis_twos=1)\n",
+        "driver.initialize_system(n_sites=ncas, n_elec=n_elec, orb_sym=orb_sym, heis_twos=1)\n",
         "\n",
         "mpo = driver.get_qc_mpo(h1e=h1e, g2e=g2e, ecore=ecore, iprint=1)\n",
         "ket = driver.get_random_mps(tag=\"GS\", bond_dim=250, nroots=1)\n",
@@ -874,7 +874,7 @@
         "    ncore=0, ncas=None, pg_symm=False)\n",
         "\n",
         "driver = DMRGDriver(scratch=\"./tmp\", symm_type=SymmetryTypes.SGFCPX, n_threads=4)\n",
-        "driver.initialize_system(n_sites=ncas, n_elec=n_elec, spin=spin, orb_sym=orb_sym)\n",
+        "driver.initialize_system(n_sites=ncas, n_elec=n_elec, orb_sym=orb_sym)\n",
         "\n",
         "mpo = driver.get_qc_mpo(h1e=h1e, g2e=g2e, ecore=ecore, iprint=1)\n",
         "ket = driver.get_random_mps(tag=\"GS\", bond_dim=250, nroots=1)\n",
@@ -1203,7 +1203,7 @@
         "print(orb_sym_z)\n",
         "\n",
         "driver = DMRGDriver(scratch=\"./tmp\", symm_type=SymmetryTypes.SAnySGFLZ, n_threads=4)\n",
-        "driver.initialize_system(n_sites=ncas, n_elec=n_elec, spin=spin, orb_sym=orb_sym_z, pg_irrep=0)\n",
+        "driver.initialize_system(n_sites=ncas, n_elec=n_elec, orb_sym=orb_sym_z, pg_irrep=0)\n",
         "\n",
         "mpo = driver.get_qc_mpo(h1e=h1e, g2e=g2e, ecore=ecore, iprint=1)\n",
         "ket = driver.get_random_mps(tag=\"GS\", bond_dim=250, nroots=1)\n",
@@ -2088,7 +2088,7 @@
         "occs = occs + bias * (occs < 0.5) - bias * (occs > 0.5)\n",
         "\n",
         "driver = DMRGDriver(scratch=\"./tmp\", symm_type=SymmetryTypes.SGF, n_threads=4)\n",
-        "driver.initialize_system(n_sites=ncas, n_elec=n_elec, spin=spin, orb_sym=orb_sym)\n",
+        "driver.initialize_system(n_sites=ncas, n_elec=n_elec, orb_sym=orb_sym)\n",
         "\n",
         "mpo = driver.get_qc_mpo(h1e=h1e, g2e=g2e, ecore=ecore, iprint=0)\n",
         "ket = driver.get_random_mps(tag=\"GS\", bond_dim=250, occs=occs, nroots=1)\n",
@@ -2582,7 +2582,7 @@
         "    ncore=0, ncas=None, g2e_symm=8)\n",
         "\n",
         "driver = DMRGDriver(scratch=\"./tmp\", symm_type=SymmetryTypes.SGF, n_threads=4)\n",
-        "driver.initialize_system(n_sites=ncas, n_elec=n_elec, spin=spin, orb_sym=orb_sym)\n",
+        "driver.initialize_system(n_sites=ncas, n_elec=n_elec, orb_sym=orb_sym)\n",
         "\n",
         "mpo = driver.get_qc_mpo(h1e=h1e, g2e=g2e, ecore=ecore, iprint=0)\n",
         "ket = driver.get_random_mps(tag=\"GS\", bond_dim=250, nroots=1)\n",
@@ -2813,7 +2813,7 @@
         "    ncore=0, ncas=None, g2e_symm=8)\n",
         "\n",
         "driver = DMRGDriver(scratch=\"./tmp\", symm_type=SymmetryTypes.SGF, n_threads=4)\n",
-        "driver.initialize_system(n_sites=ncas, n_elec=n_elec, spin=spin, orb_sym=orb_sym)\n",
+        "driver.initialize_system(n_sites=ncas, n_elec=n_elec, orb_sym=orb_sym)\n",
         "\n",
         "mpo = driver.get_qc_mpo(h1e=h1e, g2e=g2e, ecore=ecore, iprint=0)\n",
         "ket = driver.get_random_mps(tag=\"GS\", bond_dim=250, nroots=1)\n",
@@ -3083,7 +3083,7 @@
         "    g2e = g2e_orig[idx][:, idx][:, :, idx][:, :, :, idx]\n",
         "    orb_sym = np.array(orb_sym_orig)[idx]\n",
         "\n",
-        "    driver.initialize_system(n_sites=ncas, n_elec=n_elec, spin=spin, orb_sym=orb_sym)\n",
+        "    driver.initialize_system(n_sites=ncas, n_elec=n_elec, orb_sym=orb_sym)\n",
         "    mpo = driver.get_qc_mpo(h1e=h1e, g2e=g2e, ecore=ecore, iprint=0)\n",
         "    ket = driver.get_random_mps(tag=\"GS\", bond_dim=250, nroots=1)\n",
         "    energy = driver.dmrg(mpo, ket, n_sweeps=20, bond_dims=bond_dims, noises=noises,\n",
@@ -3319,7 +3319,7 @@
         "g2e_orig = driver.unpack_g2e(g2e_orig, n_sites=ncas)\n",
         "\n",
         "# approx DMRG to get orbital_interaction_matrix\n",
-        "driver.initialize_system(n_sites=ncas, n_elec=n_elec, spin=spin, orb_sym=orb_sym_orig)\n",
+        "driver.initialize_system(n_sites=ncas, n_elec=n_elec, orb_sym=orb_sym_orig)\n",
         "mpo = driver.get_qc_mpo(h1e=h1e_orig, g2e=g2e_orig, ecore=ecore, iprint=0)\n",
         "ket = driver.get_random_mps(tag=\"GS\", bond_dim=50, nroots=1)\n",
         "energy = driver.dmrg(mpo, ket, n_sweeps=10, bond_dims=[50] * 8, noises=noises,\n",