add support for complex pauli

Author: hczhai

pyblock2/driver/core.py

@@ -1391,6 +1391,7 @@ def get_pauli_hamiltonian(self):
         assert SymmetryTypes.SGB in self.symm_type
         GH = self.bw.bs.GeneralHamiltonian
         super_self = self
+        is_cpx = SymmetryTypes.CPX in self.symm_type
         import numpy as np
 
         class PauliHamiltonian(GH):
@@ -1428,6 +1429,8 @@ def init_site_ops(self):
                     "Z": np.array([-1.0, 0.0, 0.0, 1.0]),
                     "N": np.array([0.0, 0.0, 0.0, 1.0]),
                 }
+                if is_cpx:
+                    op_defs['Y'] = op_defs['Y'] * 1j
                 i_alloc = super_self.bw.b.IntVectorAllocator()
                 d_alloc = super_self.bw.b.DoubleVectorAllocator()
                 q = self.vacuum
@@ -4259,7 +4262,7 @@ def get_mpo_any_pauli(self, op_list, ecore=None, **kwargs):
         .. highlight:: python3
 
         Args:
-            op_list : list[tuple[str, float]]
+            op_list : list[tuple[str, float|complex]]
                 A list of Pauli strings and coefficients.
                 Characters in the string can be IXYZ. For example, ::
 
@@ -4281,9 +4284,12 @@ def get_mpo_any_pauli(self, op_list, ecore=None, **kwargs):
         b = self.expr_builder()
         idxs = np.arange(self.n_sites, dtype=int)
         for ops, val in op_list:
-            num_y = ops.count("Y")
-            assert num_y % 2 == 0
-            b.add_term(ops, idxs, val.real * (1 - num_y % 4))
+            if SymmetryTypes.CPX not in self.symm_type:
+                num_y = ops.count("Y")
+                assert num_y % 2 == 0
+                b.add_term(ops, idxs, val.real * (1 - num_y % 4))
+            else:
+                b.add_term(ops, idxs, val)
         if ecore is not None:
             b.add_const(ecore)
         return self.get_mpo(b.finalize(adjust_order=False), **kwargs)

pyproject.toml

@@ -13,8 +13,11 @@ version = "0.5.4"
 license = "GPL-3.0-only"
 license-files = ["LICENSE"]
 readme = "README.md"
+maintainers = [
+    { name = "Huanchen Zhai", email = "hczhai.ok@gmail.com" }
+]
 authors = [
-    { name = "Huanchen Zhai", email = "hczhai.ok@gmail.com" },
+    { name = "Huanchen Zhai" },
     { name = "Henrik R. Larsson" },
     { name = "Seunghoon Lee" },
     { name = "Zhi-Hao Cui" },