Fix(input): reject esolver_type=lr with a self-consistent calculation (#7779)

esolver_type=lr reads the ground state wave function from a separate SCF
run, so it cannot be combined with calculation=scf. Previously the reset
hook silently rewrote calculation to nscf, hiding an invalid user input.

Remove the reset hook and reject the contradictory combination in
check_value with an explicit diagnostic that states the required value.

Co-authored-by: Stardust0831 <169599847+Stardust0831@users.noreply.github.com>
Co-authored-by: Mohan Chen <mohanchen@pku.edu.cn>

Author: Stardust0831

source/source_io/module_parameter/read_input_item_system.cpp

@@ -168,13 +168,15 @@ void ReadInput::item_system()
                     ModuleBase::WARNING_QUIT("ReadInput", "Can not find `pot_file` !");
                 }
             }
-        };
-        item.reset_value = [](const Input_Item& item, Parameter& para) {
+            // LR reads the ground state wave function from a separate SCF run,
+            // so it cannot be combined with a self-consistent calculation.
             if (para.input.esolver_type == "lr" && para.input.calculation == "scf")
-            {   // for LR-only calculation based on the ground-state, set calculation to "nscf"
-                para.input.calculation = "nscf";
+            {
+                ModuleBase::WARNING_QUIT("ReadInput",
+                    "esolver_type=lr requires calculation=nscf (it reads the ground state "
+                    "wave function computed by a separate SCF run); please set calculation=nscf.");
             }
-            };
+        };
         this->add_item(item);
     }
     {

source/source_io/test_serial/read_input_item_test.cpp

@@ -132,8 +132,10 @@ TEST_F(InputTest, Item_test)
         param.input.esolver_type = "lr";
         param.input.calculation = "scf";
         it = find_label("esolver_type", readinput.input_lists);
-        it->second.reset_value(it->second, param);
-        EXPECT_EQ(param.input.calculation, "nscf");
+        testing::internal::CaptureStdout();
+        EXPECT_EXIT(it->second.check_value(it->second, param), ::testing::ExitedWithCode(1), "");
+        output = testing::internal::GetCapturedStdout();
+        EXPECT_THAT(output, testing::HasSubstr("esolver_type=lr requires calculation=nscf"));
     }
     { // nspin
         auto it = find_label("nspin", readinput.input_lists);

source/source_io/test_serial/read_input_test.cpp

@@ -306,6 +306,25 @@ TEST_F(InputTest, ValidateBandParallelization)
                          "bndpar can not exceed the number of MPI processes");
 }
 
+TEST_F(InputTest, ValidateLrRequiresNscf)
+{
+    // esolver_type=lr reads the ground state wave function from a separate SCF run,
+    // so it cannot be combined with a self-consistent calculation.
+    expect_invalid_input("lr_scf_INPUT",
+                         "esolver_type lr\n",
+                         "esolver_type=lr requires calculation=nscf");
+    expect_invalid_input("lr_explicit_scf_INPUT",
+                         "esolver_type lr\ncalculation scf\n",
+                         "esolver_type=lr requires calculation=nscf");
+
+    Parameter valid_param;
+    EXPECT_NO_THROW(read_parameters("lr_nscf_INPUT",
+                                    "esolver_type lr\ncalculation nscf\n",
+                                    valid_param));
+    EXPECT_EQ(valid_param.inp.esolver_type, "lr");
+    EXPECT_EQ(valid_param.inp.calculation, "nscf");
+}
+
 TEST_F(InputTest, ValidateDeepksOutputFrequency)
 {
     Parameter default_param;