gen_dcaspt2_restart test: add multi cirtoos test

test/unit_test/gen_dcapst2_restart/expected_test_pass_multi_ciroots_2_1

@@ -0,0 +1,11 @@
+totsym: 2
+selectroot: 1
+Next subspace: I
+Subspace: A Sumc2: 1.18745492650451e-08 Energy: -1.8341565541328e-08
+Subspace: B Sumc2: 9.73101597556623e-05 Energy: -0.000252379102333566
+Subspace: C Sumc2: 3.89922224486996e-05 Energy: -0.000136569356566604
+Subspace: D Sumc2: 0.000681765498284919 Energy: -0.0024092126529112
+Subspace: E Sumc2: 0.00133896840395821 Energy: -0.00513415984298757
+Subspace: F Sumc2: 0.00208341219392722 Energy: -0.00929205851761709
+Subspace: G Sumc2: 0.00761383970080123 Energy: -0.0375547863590626
+Subspace: H Sumc2: 0.0110952001597402 Energy: -0.0724952047733335

test/unit_test/gen_dcapst2_restart/expected_test_pass_multi_ciroots_2_2

@@ -0,0 +1,9 @@
+totsym: 2
+selectroot: 2
+Next subspace: G
+Subspace: A Sumc2: 0.00114749747320073 Energy: -0.0018245789474798
+Subspace: B Sumc2: 5.6989371416954e-10 Energy: -1.09141354947307e-09
+Subspace: C Sumc2: 0.0160604167447912 Energy: -0.0203356728115594
+Subspace: D Sumc2: 0.0286587956131426 Energy: -0.0458180570006012
+Subspace: E Sumc2: 0.0054397827608431 Energy: -0.0169001778170485
+Subspace: F Sumc2: 0.000898046678792155 Energy: -0.0019259253958069

test/unit_test/gen_dcapst2_restart/test_gen_dcaspt2_restart.py

@@ -49,6 +49,26 @@ def test_pass_in_the_middle_subspace_broken(env_setup_gen_restart_file) -> None:
         assert ref == result
 
 
+@pytest.mark.dev
+def test_pass_multi_ciroots(env_setup_gen_restart_file) -> None:
+    (gen_restart_path, test_path, input_path, expected_path) = env_setup_gen_restart_file
+    os.chdir(test_path)
+    print(f"input_path: {input_path}")
+    command = f"{gen_restart_path} {input_path}"
+    subprocess.run(command.split(), check=True)
+
+    for trailing_file_str in ["_2_1", "_2_2"]:
+        string_ref = get_split_string_list_from_output_file(f"{expected_path}{trailing_file_str}")
+        string_result = get_split_string_list_from_output_file(f"caspt2_restart{trailing_file_str}")
+
+        for ref, result in zip(string_ref, string_result):
+            assert ref == result
+    # string_ref = get_split_string_list_from_output_file(expected_path)
+    # string_result = get_split_string_list_from_output_file("caspt2_restart_4_1")
+
+    # for ref, result in zip(string_ref, string_result):
+    #     assert ref == result
+
 @pytest.mark.dev
 def test_no_output(env_setup_gen_restart_file) -> None:
     (gen_restart_path, test_path, input_path, expected_path) = env_setup_gen_restart_file