fix paramter name and function name

deepmodeling · May 26, 2024 · 8929180 · 8929180
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diff --git a/docs/advanced/input_files/input-main.md b/docs/advanced/input_files/input-main.md
@@ -916,6 +916,8 @@ These variables are used to control the numerical atomic orbitals related parame
 enough when the number is bigger then 2.
 - **Default** : "4" 
 
+[back to top](#full-list-of-input-keywords)
+
 ## Electronic structure
 
 These variables are used to control the electronic structure and geometry relaxation

diff --git a/source/module_hamilt_lcao/module_gint/gint.cpp b/source/module_hamilt_lcao/module_gint/gint.cpp
@@ -138,7 +138,7 @@ void Gint::cal_gint(Gint_inout* inout)
                     if (isforce || isstress){
                         std::vector<double> force(nat * 3, 0.0);
                         std::vector<double> stress(6, 0.0);
-                        GintKernel::gint_gamma_force_gpu(this->DMRGint[inout->ispin],
+                        GintKernel::gint_fvl_gamma_gpu(this->DMRGint[inout->ispin],
                                                         ucell.omega
                                                             / this->ncxyz,
                                                         inout->vl,

diff --git a/source/module_hamilt_lcao/module_gint/gint_force.h b/source/module_hamilt_lcao/module_gint/gint_force.h
@@ -44,7 +44,7 @@ typedef struct
     double** matrix_A_device;
     double** matrix_B_device;
     double** matrix_C_device;
-} SGridParameter;
+} grid_para;
 
 typedef struct
 {
@@ -55,14 +55,14 @@ typedef struct
     int* iat_device;
     int* iat_host;
 
-} ForceStressIat;
+} frc_strs_iat;
 
 typedef struct
 {
     double* stress_global;
     double* force_global;
     int* iat_global;
-} ForceStressIatGlobal;
+} frc_strs_iat_gbl;
 
 typedef struct
 {
@@ -84,7 +84,7 @@ typedef struct
  * @param ylmcoef_now Coefficients for spherical harmonics.
  * @param gridt Reference to Grid_Technique object.
  */
-void gint_gamma_force_gpu(hamilt::HContainer<double>* dm,
+void gint_fvl_gamma_gpu(hamilt::HContainer<double>* dm,
                           const double vfactor,
                           const double* vlocal,
                           std::vector<double>& force,
@@ -138,15 +138,15 @@ void gpu_task_generator_force(const Grid_Technique& gridt,
                               int& max_m,
                               int& max_n,
                               int& atom_pair_num,
-                              SGridParameter& para);
+                              grid_para& para);
 /**
  * @brief Density Matrix,force Stress Iat Init
  *
  * Using structure to init the parameter
  *
  * @param denstiy_mat DensityMat,contained the density_mat_dice and
  * destiyMatHost
- * @param f_s_iat_dev ForceStressIatGlobal,contined the Force Stress and
+ * @param f_s_iat_dev frc_strs_iat_gbl,contined the Force Stress and
  * Iat Number
  * @param dm hamilt::HContainer,denstiy stored in the Hcontainer
  * @param gridt Grid_Technique,stored the major method in the the gint.
@@ -156,7 +156,7 @@ void gpu_task_generator_force(const Grid_Technique& gridt,
  * @param atom_num_grid in force calculate,used for Block nums
  */
 void calculateInit(DensityMat& denstiy_mat,
-                   ForceStressIatGlobal& f_s_iat_dev,
+                   frc_strs_iat_gbl& f_s_iat_dev,
                    hamilt::HContainer<double>* dm,
                    const Grid_Technique& gridt,
                    const UnitCell& ucell,
@@ -189,28 +189,28 @@ void allocateDm(double* matrix_host,
  * @param nbz int,stand for the number of Z-axis
  * @param gridt Grid_Technique,stored the major method in the the gint.
  */
-void para_init(SGridParameter& para,
+void para_init(grid_para& para,
                        const int iter_num,
                        const int nbz,
                        const Grid_Technique& gridt);
 /**
- * @brief ForceStressIat on host and device Init
+ * @brief frc_strs_iat on host and device Init
  *
  * GridParameter init
  *
- * @param ForceStressIat ForceStressIat,contains the Force Stree Iat on Host
+ * @param frc_strs_iat frc_strs_iat,contains the Force Stree Iat on Host
  * @param stream_num int , record the stream in GPU
  * @param cuda_block in stress compute,used for Block nums
  * @param atom_num_grid in force calculate,used for Block nums
  * @param max_size Maximum size of atoms on a grid.
- * @param ForceStressIatGlobal ForceStressIatGlobal,contains the Force Stree Iat on Host
+ * @param frc_strs_iat_gbl frc_strs_iat_gbl,contains the Force Stree Iat on Host
  */
-void cal_init(ForceStressIat& f_s_iat,
+void cal_init(frc_strs_iat& f_s_iat,
                         const int stream_num,
                         const int cuda_block,
                         const int atom_num_grid,
                         const int max_size,
-                        ForceStressIatGlobal& f_s_iatg);
+                        frc_strs_iat_gbl& f_s_iatg);
 /**
  * @brief GridParameter memCpy,from Host to Device
  *
@@ -221,45 +221,45 @@ void cal_init(ForceStressIat& f_s_iat,
  * @param nbz int,stand for the number of Z-axis
  * @param atom_num_grid in force calculate,used for Block nums
  */
-void para_mem_copy(SGridParameter& para,
+void para_mem_copy(grid_para& para,
                          const Grid_Technique& gridt,
                          const int nbz,
                          const int atom_num_grid);
 /**
  * @brief Force Stress Force Iat memCpy,from Host to Device
  *
- *  @param ForceStressIat ForceStressIat,contains the Force Stree Iat on Device
+ *  @param frc_strs_iat frc_strs_iat,contains the Force Stree Iat on Device
  * and Host
  *  @param gridt Grid_Technique,stored the major method in the the gint.
  *  @param atom_num_grid in force calculate,used for Block nums
  *  @param cuda_block in stress compute,used for Block nums
  *  @param stream_num int , record the stream in GPU
  */
-void cal_mem_cpy(ForceStressIat& f_s_iat,
+void cal_mem_cpy(frc_strs_iat& f_s_iat,
                           const Grid_Technique& gridt,
                           const int atom_num_grid,
                           const int cuda_block,
                           const int stream_num);
 /**
  * @brief Force Calculate on Host
  *
- * @param ForceStressIat ForceStressIat,contains the Force Stree Iat on Device
+ * @param frc_strs_iat frc_strs_iat,contains the Force Stree Iat on Device
  * and Host
  * @param force stored the force for each atom on each directions
  * @param atom_num_grid in force calculate,used for Block nums
  */
-void cal_force_add(ForceStressIat& f_s_iat,
+void cal_force_add(frc_strs_iat& f_s_iat,
                     std::vector<double>& force,
                     const int atom_num_grid);
 /**
  * @brief Stress Calculate on Host
  *
- * @param ForceStressIat ForceStressIat,contains the Force Stree Iat on Device
+ * @param frc_strs_iat frc_strs_iat,contains the Force Stree Iat on Device
  * and Host
  * @param stress stored the stress for each directions
  * @param cuda_block in stress compute,used for Block nums
  */
-void cal_stress_add(ForceStressIat& f_s_iat,
+void cal_stress_add(frc_strs_iat& f_s_iat,
                      std::vector<double>& stress,
                      const int cuda_block);
 } // namespace GintKernel

diff --git a/source/module_hamilt_lcao/module_gint/gint_force_gpu.cu b/source/module_hamilt_lcao/module_gint/gint_force_gpu.cu
@@ -14,7 +14,7 @@ namespace GintKernel
 
 // Function to calculate forces using GPU-accelerated gamma point Gint
 /**
- * @brief Calculate forces and stresses for the `gint_gamma_force_gpu` function.
+ * @brief Calculate forces and stresses for the `gint_fvl_gamma_gpu` function.
  *
  * This function calculates forces and stresses based on given parameters.
  *
@@ -30,7 +30,7 @@ namespace GintKernel
  */
 /**
  * Function to calculate forces using GPU-accelerated gamma point Gint
- * @brief Calculate forces and stresses for the `gint_gamma_force_gpu` function.
+ * @brief Calculate forces and stresses for the `gint_fvl_gamma_gpu` function.
  *
  * This function calculates forces and stresses based on given parameters.
  *
@@ -55,7 +55,7 @@ namespace GintKernel
  * 6. force dot on the GPU.
  * 7. Copy the results back to the host.
  */
-void gint_gamma_force_gpu(hamilt::HContainer<double>* dm,
+void gint_fvl_gamma_gpu(hamilt::HContainer<double>* dm,
                           const double vfactor,
                           const double* vlocal,
                           std::vector<double>& force,
@@ -79,9 +79,9 @@ void gint_gamma_force_gpu(hamilt::HContainer<double>* dm,
         = std::min(64, (gridt.psir_size + cuda_threads - 1) / cuda_threads);
     int iter_num = 0;
     DensityMat denstiy_mat;
-    ForceStressIatGlobal f_s_iat_dev;
-    SGridParameter para;
-    ForceStressIat f_s_iat;
+    frc_strs_iat_gbl f_s_iat_dev;
+    grid_para para;
+    frc_strs_iat f_s_iat;
 
     calculateInit(denstiy_mat,
                   f_s_iat_dev,

diff --git a/source/module_hamilt_lcao/module_gint/gtask_force.cpp b/source/module_hamilt_lcao/module_gint/gtask_force.cpp
@@ -56,7 +56,7 @@ void gpu_task_generator_force(const Grid_Technique& gridt,
                               int& max_m,
                               int& max_n,
                               int& atom_pair_num,
-                              SGridParameter& para)
+                              grid_para& para)
 {
     const int grid_index_ij = i * gridt.nby * gridt.nbzp + j * gridt.nbzp;
     const int nwmax = ucell.nwmax;

diff --git a/source/module_hamilt_lcao/module_gint/kernels/cuda/gint_force.cu b/source/module_hamilt_lcao/module_gint/kernels/cuda/gint_force.cu
@@ -253,7 +253,7 @@ __global__ void dot_product_force(double* psir_lx,
     }
 }
 void calculateInit(DensityMat& denstiy_mat,
-                   ForceStressIatGlobal& f_s_iat_dev,
+                   frc_strs_iat_gbl& f_s_iat_dev,
                    hamilt::HContainer<double>* dm,
                    const Grid_Technique& gridt,
                    const UnitCell& ucell,
@@ -300,7 +300,7 @@ void calculateInit(DensityMat& denstiy_mat,
  * @param nbz int,stand for the number of Z-axis
  * @param gridt Grid_Technique,stored the major method in the the gint.
  */
-void para_init(SGridParameter& para,
+void para_init(grid_para& para,
                        int iter_num,
                        int nbz,
                        const Grid_Technique& gridt)
@@ -377,23 +377,23 @@ void para_init(SGridParameter& para,
         = &gridt.ap_output_gbl_g[gridt.atom_pair_nbz * para.stream_num];
 }
 /**
- * @brief ForceStressIat on host and device Init
+ * @brief frc_strs_iat on host and device Init
  *
  * GridParameter init
  *
- * @param ForceStressIat ForceStressIat,contains the Force Stree Iat on Host
+ * @param frc_strs_iat frc_strs_iat,contains the Force Stree Iat on Host
  * @param stream_num int , record the stream in GPU
  * @param cuda_block in stress compute,used for Block nums
  * @param atom_num_grid in force calculate,used for Block nums
  * @param max_size Maximum size of atoms on a grid.
- * @param ForceStressIatGlobal ForceStressIatGlobal,contains the Force Stree Iat on Host
+ * @param frc_strs_iat_gbl frc_strs_iat_gbl,contains the Force Stree Iat on Host
  */
-void cal_init(ForceStressIat& f_s_iat,
+void cal_init(frc_strs_iat& f_s_iat,
                         const int stream_num,
                         const int cuda_block,
                         const int atom_num_grid,
                         const int max_size,
-                        ForceStressIatGlobal& f_s_iat_dev)
+                        frc_strs_iat_gbl& f_s_iat_dev)
 {
     const int iat_min = -max_size - 1;
     f_s_iat.stress_host = new double[6 * cuda_block];
@@ -423,7 +423,7 @@ void cal_init(ForceStressIat& f_s_iat,
  * @param nbz int,stand for the number of Z-axis
  * @param atom_num_grid in force calculate,used for Block nums
  */
-void para_mem_copy(SGridParameter& para,
+void para_mem_copy(grid_para& para,
                          const Grid_Technique& gridt,
                          const int nbz,
                          const int atom_num_grid)
@@ -536,14 +536,14 @@ void para_mem_copy(SGridParameter& para,
 /**
  * @brief Force Stress Force Iat memCpy,from Host to Device
  *
- *  @param ForceStressIat ForceStressIat,contains the Force Stree Iat on Device
+ *  @param frc_strs_iat frc_strs_iat,contains the Force Stree Iat on Device
  * and Host
  *  @param gridt Grid_Technique,stored the major method in the the gint.
  *  @param atom_num_grid in force calculate,used for Block nums
  *  @param cuda_block in stress compute,used for Block nums
  *  @param stream_num int , record the stream in GPU
  */
-void cal_mem_cpy(ForceStressIat& f_s_iat,
+void cal_mem_cpy(frc_strs_iat& f_s_iat,
                           const Grid_Technique& gridt,
                           const int atom_num_grid,
                           const int cuda_block,
@@ -566,12 +566,12 @@ void cal_mem_cpy(ForceStressIat& f_s_iat,
 /*
  * @brief Force Calculate on Host
  *
- * @param ForceStressIat ForceStressIat,contains the Force Stree Iat on Device
+ * @param frc_strs_iat frc_strs_iat,contains the Force Stree Iat on Device
  * and Host
  * @param force stored the force for each atom on each directions
  * @param atom_num_grid in force calculate,used for Block nums
  */
-void cal_force_add(ForceStressIat& f_s_iat,
+void cal_force_add(frc_strs_iat& f_s_iat,
                      std::vector<double>& force,
                     const int atom_num_grid)
 {
@@ -595,12 +595,12 @@ void cal_force_add(ForceStressIat& f_s_iat,
 /**
  * @brief Stress Calculate on Host
  *
- * @param ForceStressIat ForceStressIat,contains the Force Stree Iat on Device
+ * @param frc_strs_iat frc_strs_iat,contains the Force Stree Iat on Device
  * and Host
  * @param stress stored the stress for each directions
  * @param cuda_block in stress compute,used for Block nums
  */
-void cal_stress_add(ForceStressIat& f_s_iat,
+void cal_stress_add(frc_strs_iat& f_s_iat,
                      std::vector<double>& stress,
                      const int cuda_block)
 {