change the gamma_only_lcao when nspin=4 (#5322)

Co-authored-by: Mohan Chen <[email protected]>

Author: A-006

source/module_io/read_input_item_elec_stru.cpp

@@ -469,8 +469,7 @@ void ReadInput::item_elec_stru()
                 GlobalV::ofs_warning << " WARNING : gamma_only has not been implemented for pw yet" << std::endl;
                 GlobalV::ofs_warning << "gamma_only is not supported in the pw model" << std::endl;
                 GlobalV::ofs_warning << " the INPUT parameter gamma_only has been reset to 0" << std::endl;
-                GlobalV::ofs_warning << " and a new KPT is generated with "
-                                        "gamma point as the only k point"<< std::endl;
+                GlobalV::ofs_warning << " and a new KPT is generated with gamma point as the only k point"<< std::endl;
                 GlobalV::ofs_warning << " Auto generating k-points file: " << para.input.kpoint_file << std::endl;
                 std::ofstream ofs(para.input.kpoint_file.c_str());
                 ofs << "K_POINTS" << std::endl;
@@ -479,6 +478,13 @@ void ReadInput::item_elec_stru()
                 ofs << "1 1 1 0 0 0" << std::endl;
                 ofs.close();
             }
+            if (para.input.basis_type == "lcao" && para.input.gamma_only)
+            {
+                if (para.input.nspin == 4)
+                {
+                    ModuleBase::WARNING_QUIT("NOTICE", "nspin=4(soc or noncollinear-spin) does not support gamma only calculation");
+                }
+            }
         };
         this->add_item(item);
     }

source/module_io/read_set_globalv.cpp

@@ -63,6 +63,7 @@ void ReadInput::set_globalv(Parameter& para)
         {
             para.sys.deepks_setorb = true;
         }
+        /// set the noncolin and lspinorb from nspin
         switch (para.input.nspin)
         {
         case 4:

source/module_io/test_serial/read_input_item_test.cpp

@@ -820,6 +820,14 @@ TEST_F(InputTest, Item_test)
         ifs.close();
         EXPECT_EQ(line, "K_POINTS");
 
+        param.input.basis_type = "lcao";
+        param.input.gamma_only = true;
+        param.input.nspin = 4;
+        testing::internal::CaptureStdout();
+        EXPECT_EXIT(it->second.reset_value(it->second, param), ::testing::ExitedWithCode(0), "");
+        output = testing::internal::GetCapturedStdout();
+        EXPECT_THAT(output, testing::HasSubstr("NOTICE"));
+
     }
     { // out_mat_r
         auto it = find_label("out_mat_r", readinput.input_lists);