Feature: Add direct gradient label in DeePKS.

docs/advanced/input_files/input-main.md

@@ -2593,7 +2593,7 @@
 
 - **Type**: Integer
 - **Availability**: *Numerical atomic orbital basis*
-- **Description**: Include V_delta/V_delta_R (Hamiltonian in k/real space) label for DeePKS training. When deepks_out_labels is true and deepks_v_delta > 0 (k space), ABACUS will output deepks_hbase.npy, deepks_vdelta.npy and deepks_htot.npy(htot=hbase+vdelta). When deepks_out_labels is true and deepks_v_delta < 0 (real space), ABACUS will output deepks_hrtot.csr, deepks_hrdelta.csr. Some more files output for different settings. NOTICE: To match the unit Normally used in DeePKS, the unit of Hamiltonian in k space is Hartree. However, currently in R space the unit is still Ry.
+- **Description**: Include V_delta/V_delta_R (Hamiltonian in k/real space) label for DeePKS training. When deepks_out_labels is true and deepks_v_delta > 0 (k space), ABACUS will output deepks_hbase.npy, deepks_vdelta.npy and deepks_htot.npy(htot=hbase+vdelta). When deepks_out_labels is true and deepks_v_delta < 0 (real space), ABACUS will output deepks_hrtot.csr, deepks_hrdelta.csr. All DeePKS energy and Hamiltonian labels are output in Hartree.
   - deepks_v_delta = 1: deepks_vdpre.npy, which is used to calculate V_delta during DeePKS training.
   - deepks_v_delta = 2: deepks_phialpha.npy and deepks_gevdm.npy, which can be used to calculate deepks_vdpre.npy. A recommanded method for memory saving.
   - deepks_v_delta = -1: deepks_vdrpre.npy, which is used to calculate V_delta_R during DeePKS training.

docs/parameters.yaml

@@ -2397,14 +2397,21 @@ parameters:
     category: DeePKS
     type: Integer
     description: |
-      Include V_delta/V_delta_R (Hamiltonian in k/real space) label for DeePKS training. When deepks_out_labels is true and deepks_v_delta > 0 (k space), ABACUS will output deepks_hbase.npy, deepks_vdelta.npy and deepks_htot.npy(htot=hbase+vdelta). When deepks_out_labels is true and deepks_v_delta < 0 (real space), ABACUS will output deepks_hrtot.csr, deepks_hrdelta.csr. Some more files output for different settings. NOTICE: To match the unit Normally used in DeePKS, the unit of Hamiltonian in k space is Hartree. However, currently in R space the unit is still Ry.
+      Include V_delta/V_delta_R (Hamiltonian in k/real space) label for DeePKS training. When deepks_out_labels is true and deepks_v_delta > 0 (k space), ABACUS will output deepks_hbase.npy, deepks_vdelta.npy and deepks_htot.npy(htot=hbase+vdelta). When deepks_out_labels is true and deepks_v_delta < 0 (real space), ABACUS will output deepks_hrtot.csr, deepks_hrdelta.csr. All DeePKS energy and Hamiltonian labels are output in Hartree.
       * deepks_v_delta = 1: deepks_vdpre.npy, which is used to calculate V_delta during DeePKS training.
       * deepks_v_delta = 2: deepks_phialpha.npy and deepks_gevdm.npy, which can be used to calculate deepks_vdpre.npy. A recommanded method for memory saving.
       * deepks_v_delta = -1: deepks_vdrpre.npy, which is used to calculate V_delta_R during DeePKS training.
       * deepks_v_delta = -2: deepks_phialpha_r.npy and deepks_gevdm.npy, which can be used to calculate deepks_vdrpre.npy. A recommanded method for memory saving.
     default_value: "0"
     unit: ""
     availability: Numerical atomic orbital basis
+  - name: deepks_grad
+    category: DeePKS
+    type: Boolean
+    description: ""
+    default_value: "False"
+    unit: ""
+    availability: "NAO basis; requires deepks_out_labels >= 1 and deepks_v_delta < 0"
   - name: deepks_out_unittest
     category: DeePKS
     type: Boolean

source/Makefile.Objects

@@ -223,6 +223,7 @@ OBJS_DEEPKS=LCAO_deepks.o\
         deepks_vdelta.o\
         deepks_vdpre.o\
         deepks_vdrpre.o\
+        deepks_grad.o\
         deepks_pdm.o\
         deepks_phialpha.o\
         LCAO_deepks_io.o\

source/source_hamilt/module_hcontainer/output_hcontainer.cpp

@@ -15,8 +15,13 @@ template <typename T>
 Output_HContainer<T>::Output_HContainer(hamilt::HContainer<T>* hcontainer,
                                         std::ostream& ofs,
                                         double sparse_threshold,
-                                        int precision)
-    : _hcontainer(hcontainer), _ofs(ofs), _sparse_threshold(sparse_threshold), _precision(precision)
+                                        int precision,
+                                        double value_scale)
+    : _hcontainer(hcontainer),
+      _ofs(ofs),
+      _sparse_threshold(sparse_threshold),
+      _precision(precision),
+      _value_scale(value_scale)
 {
     if (this->_sparse_threshold == -1)
     {
@@ -133,7 +138,7 @@ void Output_HContainer<T>::write_single_R(int rx, int ry, int rz)
         {
             for (int icol = tmp_index[2]; icol < tmp_index[2] + tmp_index[3]; ++icol)
             {
-                sparse_matrix.insert(irow, icol, *tmp_data);
+                sparse_matrix.insert(irow, icol, *tmp_data * this->_value_scale);
                 tmp_data++;
                 // to do: consider 2D block-cyclic distribution
             }

source/source_hamilt/module_hcontainer/output_hcontainer.h

@@ -13,10 +13,11 @@ template <typename T>
 class Output_HContainer
 {
   public:
-    Output_HContainer(hamilt::HContainer<T>* hcontainer, 
-		      std::ostream& ofs, 
-		      double sparse_threshold = -1, 
-		      int precision = -1);
+    Output_HContainer(hamilt::HContainer<T>* hcontainer,
+                      std::ostream& ofs,
+                      double sparse_threshold = -1,
+                      int precision = -1,
+                      double value_scale = 1.0);
 
     // write the matrices of all R vectors to the output stream
     void write(bool write_empty = false);
@@ -38,6 +39,7 @@ class Output_HContainer
     std::ostream& _ofs;
     double _sparse_threshold;
     int _precision;
+    double _value_scale;
 };
 
 } // namespace hamilt

source/source_hamilt/module_hcontainer/test/test_hcontainer_output.cpp

@@ -158,4 +158,12 @@ TEST_F(OutputHContainerTest, Write)
     EXPECT_THAT(output, testing::HasSubstr(" 5.00e+00 6.00e+00 1.00e+01"));
     EXPECT_THAT(output, testing::HasSubstr(" 2 3 3"));
     EXPECT_THAT(output, testing::HasSubstr(" 0 0 0 2 3"));
+
+    // Output-only scaling converts units without modifying the HContainer.
+    hamilt::Output_HContainer<double> scaled_output_HR(&HR, std::cout, sparse_threshold, 2, 0.5);
+    testing::internal::CaptureStdout();
+    scaled_output_HR.write(0, 0, 0);
+    output = testing::internal::GetCapturedStdout();
+    EXPECT_THAT(output, testing::HasSubstr(" 2.50e+00 3.00e+00 5.00e+00"));
+    EXPECT_DOUBLE_EQ(HR.find_matrix(1, 1, 0, 0, 0)->get_pointer()[0], 5.0);
 }

source/source_io/module_parameter/input_parameter.h

@@ -283,6 +283,7 @@ struct Input_para
     int deepks_bandgap = 0;       ///< for bandgap label. QO added 2021-12-15
     std::vector<int> deepks_band_range = {-1, 0}; ///< the range of bands to calculate bandgap
     int deepks_v_delta = 0;            ///< for v_delta label. xuan added
+    bool deepks_grad = false;          ///< output descriptor-gradient label intermediates for DeePKS training
     bool deepks_equiv = false;         ///< whether to use equivariant version of DeePKS
     bool deepks_out_unittest = false;  ///< if set to true, prints intermediate quantities that shall
                                        ///< be used for making unit test

source/source_io/module_parameter/read_input_item_deepks.cpp

@@ -290,7 +290,7 @@ void ReadInput::item_deepks()
                           " -1 for vdrpre, -2 for phialpha_r and gevdm (can save memory)";
         item.category = "DeePKS";
         item.type = "Integer";
-        item.description = R"(Include V_delta/V_delta_R (Hamiltonian in k/real space) label for DeePKS training. When deepks_out_labels is true and deepks_v_delta > 0 (k space), ABACUS will output deepks_hbase.npy, deepks_vdelta.npy and deepks_htot.npy(htot=hbase+vdelta). When deepks_out_labels is true and deepks_v_delta < 0 (real space), ABACUS will output deepks_hrtot.csr, deepks_hrdelta.csr. Some more files output for different settings. NOTICE: To match the unit Normally used in DeePKS, the unit of Hamiltonian in k space is Hartree. However, currently in R space the unit is still Ry.
+        item.description = R"(Include V_delta/V_delta_R (Hamiltonian in k/real space) label for DeePKS training. When deepks_out_labels is true and deepks_v_delta > 0 (k space), ABACUS will output deepks_hbase.npy, deepks_vdelta.npy and deepks_htot.npy(htot=hbase+vdelta). When deepks_out_labels is true and deepks_v_delta < 0 (real space), ABACUS will output deepks_hrtot.csr, deepks_hrdelta.csr. All DeePKS energy and Hamiltonian labels are output in Hartree.
 * deepks_v_delta = 1: deepks_vdpre.npy, which is used to calculate V_delta during DeePKS training.
 * deepks_v_delta = 2: deepks_phialpha.npy and deepks_gevdm.npy, which can be used to calculate deepks_vdpre.npy. A recommanded method for memory saving.
 * deepks_v_delta = -1: deepks_vdrpre.npy, which is used to calculate V_delta_R during DeePKS training.
@@ -307,6 +307,24 @@ void ReadInput::item_deepks()
         };
         this->add_item(item);
     }
+    {
+        Input_Item item("deepks_grad");
+        item.annotation = "output descriptor-gradient label intermediates for DeePKS training";
+        item.category = "DeePKS";
+        item.type = "Boolean";
+        item.default_value = "False";
+        item.unit = "";
+        item.availability = "NAO basis; requires deepks_out_labels >= 1 and deepks_v_delta < 0";
+        read_sync_bool(input.deepks_grad);
+        item.check_value = [](const Input_Item& item, const Parameter& para) {
+            if (para.input.deepks_grad && para.input.deepks_out_labels == 0)
+            {
+                ModuleBase::WARNING_QUIT("ReadInput",
+                    "deepks_grad requires deepks_out_labels 1");
+            }
+        };
+        this->add_item(item);
+    }
     {
         Input_Item item("deepks_out_unittest");
         item.annotation = "if set 1, prints intermediate quantities that shall "

source/source_lcao/module_deepks/CMakeLists.txt

@@ -13,6 +13,7 @@ if(ENABLE_MLALGO)
       deepks_vdelta.cpp
       deepks_vdpre.cpp
       deepks_vdrpre.cpp
+      deepks_grad.cpp
       deepks_pdm.cpp
       deepks_phialpha.cpp
       LCAO_deepks_io.cpp