Add input parameters

Author: Growl1234

docs/advanced/input_files/input-main.md

@@ -431,6 +431,8 @@
     - [vdw\_cutoff\_type](#vdw_cutoff_type)
     - [vdw\_cutoff\_radius](#vdw_cutoff_radius)
     - [vdw\_radius\_unit](#vdw_radius_unit)
+    - [vdw\_cutoff\_smooth\_width\_2b](#vdw_cutoff_smooth_width_2b)
+    - [vdw\_cutoff\_smooth\_width\_3b](#vdw_cutoff_smooth_width_3b)
     - [vdw\_cutoff\_period](#vdw_cutoff_period)
     - [vdw\_cn\_thr](#vdw_cn_thr)
     - [vdw\_cn\_thr\_unit](#vdw_cn_thr_unit)
@@ -4062,6 +4064,24 @@
   - Bohr
 - **Default**: Bohr
 
+### vdw_cutoff_smooth_width_2b
+
+- **Type**: Real
+- **Availability**: *vdw_method is set to d4*
+- **Description**: Width of the smooth switching region for the two-body pairwise dispersion real-space cutoff.
+  A value of zero disables smoothing for the two-body contribution.
+- **Default**: 0.05
+- **Unit**: Bohr
+
+### vdw_cutoff_smooth_width_3b
+
+- **Type**: Real
+- **Availability**: *vdw_method is set to d4*
+- **Description**: Width of the smooth switching region for the three-body Axilrod-Teller-Muto (ATM) dispersion real-space cutoff.
+  A value of zero disables smoothing for the three-body contribution.
+- **Default**: 0.05
+- **Unit**: Bohr
+
 ### vdw_cutoff_period
 
 - **Type**: Integer Integer Integer

docs/parameters.yaml

@@ -4312,6 +4312,24 @@ parameters:
     default_value: Bohr
     unit: ""
     availability: vdw_cutoff_type==radius
+  - name: vdw_cutoff_smooth_width_2b
+    category: vdW correction
+    type: Real
+    description: |
+      Width of the smooth switching region for the two-body pairwise dispersion real-space cutoff.
+      A value of zero disables smoothing for the two-body contribution.
+    default_value: "0.05"
+    unit: Bohr
+    availability: vdw_method is set to d4
+  - name: vdw_cutoff_smooth_width_3b
+    category: vdW correction
+    type: Real
+    description: |
+      Width of the smooth switching region for the three-body Axilrod-Teller-Muto (ATM) dispersion real-space cutoff.
+      A value of zero disables smoothing for the three-body contribution.
+    default_value: "0.05"
+    unit: Bohr
+    availability: vdw_method is set to d4
   - name: vdw_cutoff_period
     category: vdW correction
     type: Integer Integer Integer

source/source_hamilt/module_vdw/vdwd4.cpp

@@ -23,9 +23,6 @@ namespace vdw
 namespace
 {
 
-constexpr double d4_smooth_cutoff_width_2 = 0.05; // Bohr
-constexpr double d4_smooth_cutoff_width_3 = 0.05; // Bohr
-
 std::string to_lower(std::string value)
 {
     std::transform(value.begin(), value.end(), value.begin(), [](unsigned char c) {
@@ -89,6 +86,8 @@ Vdwd4::Vdwd4(const UnitCell& unit_in, const std::string& xc_name, const Input_pa
     cutoff_disp2_ = cutoff_to_bohr(input.vdw_cutoff_radius, input.vdw_radius_unit);
     cutoff_disp3_ = std::min(40.0, cutoff_disp2_);
     cutoff_cn_ = length_to_bohr(input.vdw_cn_thr, input.vdw_cn_thr_unit);
+    smooth_width_2b_ = input.vdw_cutoff_smooth_width_2b;
+    smooth_width_3b_ = input.vdw_cutoff_smooth_width_3b;
 
     double valence_charge = 0.0;
     for (int it = 0; it < ucell_.ntype; ++it)
@@ -199,8 +198,8 @@ void Vdwd4::compute(double& energy_ha,
                                             cutoff_disp2_,
                                             cutoff_disp3_,
                                             cutoff_cn_,
-                                            d4_smooth_cutoff_width_2,
-                                            d4_smooth_cutoff_width_3);
+                                            smooth_width_2b_,
+                                            smooth_width_3b_);
     check_dftd4_error(error, "dftd4_set_model_realspace_cutoff_smooth");
 
     std::vector<char> method(xc_name_.begin(), xc_name_.end());

source/source_hamilt/module_vdw/vdwd4.h

@@ -23,6 +23,8 @@ class Vdwd4 : public Vdw
     double cutoff_disp2_ = 0.0; // Bohr, two-body dispersion cutoff
     double cutoff_disp3_ = 0.0; // Bohr, three-body ATM cutoff
     double cutoff_cn_ = 0.0;    // Bohr, coordination-number cutoff
+    double smooth_width_2b_ = 0.0; // Bohr, two-body cutoff smoothing width
+    double smooth_width_3b_ = 0.0; // Bohr, three-body cutoff smoothing width
     double total_charge_ = 0.0; // e, total system charge (sum zv*na - nelec)
 
     void evaluate_impl(const VdwRequest& request, VdwResult& result) override;

source/source_io/module_parameter/input_parameter.h

@@ -569,6 +569,8 @@ struct Input_para
                                                             ///< structure, radius or period
     std::string vdw_cutoff_radius = "default";              ///< radius cutoff for periodic structure
     std::string vdw_radius_unit = "Bohr";                   ///< unit of radius cutoff for periodic structure
+    double vdw_cutoff_smooth_width_2b = 0.05;               ///< smooth cutoff width for two-body dispersion, Bohr
+    double vdw_cutoff_smooth_width_3b = 0.05;               ///< smooth cutoff width for three-body dispersion, Bohr
     double vdw_cn_thr = 40.0;                               ///< radius cutoff for cn
     std::string vdw_cn_thr_unit = "Bohr";                   ///< unit of cn_thr, Bohr or Angstrom
     std::string vdw_d4_xc = "default";                      ///< functional name passed to DFT-D4

source/source_io/module_parameter/read_inp_model.cpp

@@ -572,6 +572,44 @@ Namely, each line contains the element name and the corresponding parameter.)";
         };
         this->add_item(item);
     }
+    {
+        Input_Item item("vdw_cutoff_smooth_width_2b");
+        item.annotation = "smooth cutoff width for two-body dispersion";
+        item.category = "vdW correction";
+        item.type = "Real";
+        item.description = R"(Width of the smooth switching region for the two-body pairwise dispersion real-space cutoff.
+A value of zero disables smoothing for the two-body contribution.)";
+        item.default_value = "0.05";
+        item.unit = "Bohr";
+        item.availability = "vdw_method==d4";
+        read_sync_double(input.vdw_cutoff_smooth_width_2b);
+        item.check_value = [](const Input_Item& item, const Parameter& para) {
+            if (para.input.vdw_cutoff_smooth_width_2b < 0.0)
+            {
+                ModuleBase::WARNING_QUIT("ReadInput", "vdw_cutoff_smooth_width_2b must be non-negative");
+            }
+        };
+        this->add_item(item);
+    }
+    {
+        Input_Item item("vdw_cutoff_smooth_width_3b");
+        item.annotation = "smooth cutoff width for three-body dispersion";
+        item.category = "vdW correction";
+        item.type = "Real";
+        item.description = R"(Width of the smooth switching region for the three-body Axilrod-Teller-Muto (ATM) dispersion real-space cutoff.
+A value of zero disables smoothing for the three-body contribution.)";
+        item.default_value = "0.05";
+        item.unit = "Bohr";
+        item.availability = "vdw_method==d4";
+        read_sync_double(input.vdw_cutoff_smooth_width_3b);
+        item.check_value = [](const Input_Item& item, const Parameter& para) {
+            if (para.input.vdw_cutoff_smooth_width_3b < 0.0)
+            {
+                ModuleBase::WARNING_QUIT("ReadInput", "vdw_cutoff_smooth_width_3b must be non-negative");
+            }
+        };
+        this->add_item(item);
+    }
     {
         Input_Item item("vdw_cutoff_period");
         item.annotation = "periods of periodic structure";

source/source_io/test/read_input_ptest.cpp

@@ -274,6 +274,8 @@ TEST_F(InputParaTest, ParaRead)
     EXPECT_FALSE(param.inp.vdw_abc);
     EXPECT_EQ(std::stod(param.inp.vdw_cutoff_radius), 56.6918);
     EXPECT_EQ(param.inp.vdw_radius_unit, "Bohr");
+    EXPECT_DOUBLE_EQ(param.inp.vdw_cutoff_smooth_width_2b, 0.05);
+    EXPECT_DOUBLE_EQ(param.inp.vdw_cutoff_smooth_width_3b, 0.05);
     EXPECT_DOUBLE_EQ(param.inp.vdw_cn_thr, 40.0);
     EXPECT_EQ(param.inp.vdw_cn_thr_unit, "Bohr");
     EXPECT_EQ(param.inp.vdw_C6_file, "default");

source/source_io/test_serial/read_input_item_test.cpp

@@ -1440,6 +1440,22 @@ TEST_F(InputTest, Item_test2)
         output = testing::internal::GetCapturedStdout();
         EXPECT_THAT(output, testing::HasSubstr("NOTICE"));
     }
+    { // vdw_cutoff_smooth_width_2b
+        auto it = find_label("vdw_cutoff_smooth_width_2b", readinput.input_lists);
+        param.input.vdw_cutoff_smooth_width_2b = -1.0;
+        testing::internal::CaptureStdout();
+        EXPECT_EXIT(it->second.check_value(it->second, param), ::testing::ExitedWithCode(1), "");
+        output = testing::internal::GetCapturedStdout();
+        EXPECT_THAT(output, testing::HasSubstr("NOTICE"));
+    }
+    { // vdw_cutoff_smooth_width_3b
+        auto it = find_label("vdw_cutoff_smooth_width_3b", readinput.input_lists);
+        param.input.vdw_cutoff_smooth_width_3b = -1.0;
+        testing::internal::CaptureStdout();
+        EXPECT_EXIT(it->second.check_value(it->second, param), ::testing::ExitedWithCode(1), "");
+        output = testing::internal::GetCapturedStdout();
+        EXPECT_THAT(output, testing::HasSubstr("NOTICE"));
+    }
     { // vdw_cn_thr
         auto it = find_label("vdw_cn_thr", readinput.input_lists);
         param.input.vdw_cn_thr = -1;