Feature : deepks_out_labels = 2 for label preperation in deepks training

docs/advanced/input_files/input-main.md

@@ -2027,10 +2027,13 @@ Warning: this function is not robust enough for the current version. Please try
 
 ### deepks_out_labels
 
-- **Type**: Boolean
+- **Type**: Integer
 - **Availability**: numerical atomic orbital basis
-- **Description**: Print labels and descriptors for DeePKS training in OUT.${suffix}. The names of these files start with "deepks".
-- **Note**: In `LCAO` calculation, the path of a numerical descriptor (an `orb` file) is needed to be specified under the `NUMERICAL_DESCRIPTOR` tag in the `STRU` file. For example:
+- **Description**: Print labels and descriptors for DeePKS in OUT.${suffix}. The names of these files start with "deepks".
+  - 0 : No output.
+  - 1 : Output intermediate files needed during DeePKS training.
+  - 2 : Output target labels for label preperation. The label files are named as `deepks_<property>.npy`, where the units and formats are the same as label files `<property>.npy` required for training, except that the first dimension (`nframes`) is excluded. System structrue files are also given in `deepks_atom.npy` and `deepks_box.npy` in the unit of *Bohr*, which means `lattice_constant` should be set to 1 when training. 
+- **Note**: When `deepks_out_labels` equals **1**, the path of a numerical descriptor (an `orb` file) is needed to be specified under the `NUMERICAL_DESCRIPTOR` tag in the `STRU` file. For example:
 
   ```text
   NUMERICAL_ORBITAL
@@ -2040,8 +2043,8 @@ Warning: this function is not robust enough for the current version. Please try
   NUMERICAL_DESCRIPTOR
   jle.orb
   ```
-
-- **Default**: False
+  This is not needed when `deepks_out_labels` equals 2. 
+- **Default**: 0
 
 ### deepks_scf
 

source/module_hamilt_lcao/hamilt_lcaodft/FORCE_STRESS.cpp

@@ -504,17 +504,21 @@ void Force_Stress_LCAO<T>::getForceStress(UnitCell& ucell,
         // DeePKS force
         if (PARAM.inp.deepks_out_labels) // not parallelized yet
         {
-            const std::string file_ftot = PARAM.globalv.global_out_dir + "deepks_ftot.npy";
-            LCAO_deepks_io::save_matrix2npy(file_ftot, fcs, GlobalV::MY_RANK); // Ry/Bohr, F_tot
+            const std::string file_ftot = PARAM.globalv.global_out_dir +
+                                         (PARAM.inp.deepks_out_labels == 1 ? "deepks_ftot.npy" : "deepks_force.npy");
+            LCAO_deepks_io::save_matrix2npy(file_ftot, fcs, GlobalV::MY_RANK); // Hartree/Bohr, F_tot
 
-            const std::string file_fbase = PARAM.globalv.global_out_dir + "deepks_fbase.npy";
-            if (PARAM.inp.deepks_scf)
+            if (PARAM.inp.deepks_out_labels==1)
             {
-                LCAO_deepks_io::save_matrix2npy(file_fbase, fcs - fvnl_dalpha, GlobalV::MY_RANK); // Ry/Bohr, F_base
-            }
-            else
-            {
-                LCAO_deepks_io::save_matrix2npy(file_fbase, fcs, GlobalV::MY_RANK); // no scf, F_base=F_tot
+                const std::string file_fbase = PARAM.globalv.global_out_dir + "deepks_fbase.npy";
+                if (PARAM.inp.deepks_scf)
+                {
+                    LCAO_deepks_io::save_matrix2npy(file_fbase, fcs - fvnl_dalpha, GlobalV::MY_RANK); // Hartree/Bohr, F_base
+                }
+                else
+                {
+                    LCAO_deepks_io::save_matrix2npy(file_fbase, fcs, GlobalV::MY_RANK); // no scf, F_base=F_tot
+                }
             }
         }
 #endif
@@ -686,25 +690,37 @@ void Force_Stress_LCAO<T>::getForceStress(UnitCell& ucell,
 #ifdef __DEEPKS
         if (PARAM.inp.deepks_out_labels) // not parallelized yet
         {
-            const std::string file_stot = PARAM.globalv.global_out_dir + "deepks_stot.npy";
-            LCAO_deepks_io::save_matrix2npy(file_stot,
-                                            scs,
-                                            GlobalV::MY_RANK,
-                                            ucell.omega,
-                                            'U'); // change to energy unit Ry when printing, S_tot;
-
-            const std::string file_sbase = PARAM.globalv.global_out_dir + "deepks_sbase.npy";
-            if (PARAM.inp.deepks_scf)
+            if (PARAM.inp.deepks_out_labels==1)
             {
-                LCAO_deepks_io::save_matrix2npy(file_sbase,
-                                                scs - svnl_dalpha,
+                const std::string file_stot = PARAM.globalv.global_out_dir + "deepks_stot.npy";
+                LCAO_deepks_io::save_matrix2npy(file_stot,
+                                                scs,
                                                 GlobalV::MY_RANK,
                                                 ucell.omega,
-                                                'U'); // change to energy unit Ry when printing, S_base;
+                                                'U'); // change to energy unit Ry when printing, S_tot;
+
+                const std::string file_sbase = PARAM.globalv.global_out_dir + "deepks_sbase.npy";
+                if (PARAM.inp.deepks_scf)
+                {
+                    LCAO_deepks_io::save_matrix2npy(file_sbase,
+                                                    scs - svnl_dalpha,
+                                                    GlobalV::MY_RANK,
+                                                    ucell.omega,
+                                                    'U'); // change to energy unit Ry when printing, S_base;
+                }
+                else
+                {
+                    LCAO_deepks_io::save_matrix2npy(file_sbase, scs, GlobalV::MY_RANK, ucell.omega, 'U'); // sbase = stot
+                }
             }
-            else
+            else if (PARAM.inp.deepks_out_labels==2)
             {
-                LCAO_deepks_io::save_matrix2npy(file_sbase, scs, GlobalV::MY_RANK, ucell.omega, 'U'); // sbase = stot
+                const std::string file_stot = PARAM.globalv.global_out_dir + "deepks_stress.npy";
+                LCAO_deepks_io::save_matrix2npy(file_stot,
+                                                scs,
+                                                GlobalV::MY_RANK,
+                                                ucell.omega,
+                                                'F'); // flat mode
             }
         }
 #endif

source/module_hamilt_lcao/hamilt_lcaodft/LCAO_allocate.cpp

@@ -18,7 +18,7 @@ void DeePKS_init(const UnitCell& ucell,
 {
     ModuleBase::TITLE("LCAO_domain", "DeePKS_init");
     // preparation for DeePKS
-    if (PARAM.inp.deepks_out_labels || PARAM.inp.deepks_scf)
+    if (PARAM.inp.deepks_out_labels==1 || PARAM.inp.deepks_scf)
     {
         // allocate relevant data structures for calculating descriptors
         std::vector<int> na;