Merge pull request #233 from ltimmerman3/master

Author: phanish-suryanarayana

ChangeLog

@@ -5,14 +5,17 @@
 --------------
 Nov 18, 2024
 Name: Tian Tian, Lucas Timmerman
-Changes: (initialization.c, initialization.h, electronicGroundState.c,
-	include/isddft.h, main.c, main_socket.c, makefile, md.c, relax.c,
+Changes: (initialization.c, readfiles.c, initialization.h, electronicGroundState.c,
+	include/isddft.h, main.c, main_socket.c, makefile, md.c, relax.c, tests/,
 	socket/*.h, socket/*.c, tests/Socket/*, CI workflow, doc)
 1. Add socket communication layer and socket submodule
 2. Unifying MLFF and DFT single point calculations to Calculate_Properties function
 3. Update CI workflow for compiling socket code
 4. Update socket mode simple tests
 5. Update documentation for socket mode
+6. Rewrite of sparc_mlff_interface to allow mlff compatibility with socket and relaxation
+7. Removed extraneous variable hnl_file_name
+8. Modified .inpt files for mlff tests to account for src changes
 
 --------------
 Nov 13, 2024

src/include/isddft.h

@@ -670,7 +670,7 @@ typedef struct _SPARC_OBJ{
     int n_str_max_mlff;
     int n_train_max_mlff;
     int mlff_flag;
-    int last_train_MD_iter;
+    int last_train_iter;
     int kernel_typ_MLFF;
     int descriptor_typ_MLFF;
     int N_rgrid_MLFF;
@@ -688,7 +688,6 @@ typedef struct _SPARC_OBJ{
     double xi_3_SOAP;
     double F_tol_SOAP;
     double F_rel_scale;
-    char hnl_file_name[L_STRING];
     char mlff_data_folder[L_STRING];
     double stress_rel_scale[6];
     int MLFF_DFT_fq;
@@ -1153,7 +1152,6 @@ typedef struct _SPARC_INPUT_OBJ{
     double F_tol_SOAP;
     double F_rel_scale;
     double stress_rel_scale[6];
-    char hnl_file_name[L_STRING];
     char mlff_data_folder[L_STRING];
     int MLFF_DFT_fq;
 

src/initialization.c

@@ -51,7 +51,8 @@
 #define min(x,y) ((x)<(y)?(x):(y))
 #define max(x,y) ((x)>(y)?(x):(y))
 
-#define N_MEMBR 209
+//#define N_MEMBR 209
+#define N_MEMBR 208
 
 
 /**
@@ -1310,8 +1311,7 @@ void SPARC_copy_input(SPARC_OBJ *pSPARC, SPARC_INPUT_OBJ *pSPARC_Input) {
     pSPARC->xi_3_SOAP = pSPARC_Input->xi_3_SOAP;
     pSPARC->F_tol_SOAP = pSPARC_Input->F_tol_SOAP;
     pSPARC->F_rel_scale = pSPARC_Input->F_rel_scale;
-    strncpy(pSPARC->hnl_file_name, pSPARC_Input->hnl_file_name,sizeof(pSPARC->hnl_file_name));
-     strncpy(pSPARC->mlff_data_folder, pSPARC_Input->mlff_data_folder,sizeof(pSPARC->mlff_data_folder));
+    strncpy(pSPARC->mlff_data_folder, pSPARC_Input->mlff_data_folder,sizeof(pSPARC->mlff_data_folder));
     pSPARC->stress_rel_scale[0] = pSPARC_Input->stress_rel_scale[0];
     pSPARC->stress_rel_scale[1] = pSPARC_Input->stress_rel_scale[1];
     pSPARC->stress_rel_scale[2] = pSPARC_Input->stress_rel_scale[2];
@@ -3957,7 +3957,6 @@ void write_output_init(SPARC_OBJ *pSPARC) {
         fprintf(output_fp, "MLFF_FLAG: %d\n", pSPARC->mlff_flag);
         fprintf(output_fp, "MLFF_INITIAL_STEPS_TRAIN: %d\n", pSPARC->begin_train_steps);
 
-        // fprintf(output_fp, "MLFF_hnl_FILE: %s\n", pSPARC->hnl_file_name);
         if (pSPARC->mlff_flag>1){
             fprintf(output_fp, "MLFF_IF_ATOM_DATA_AVAILABLE: %d\n", pSPARC->if_atom_data_available);
             fprintf(output_fp, "MLFF_MODEL_FOLDER: %s\n", pSPARC->mlff_data_folder);
@@ -4326,7 +4325,7 @@ void SPARC_Input_MPI_create(MPI_Datatype *pSPARC_INPUT_MPI) {
                           1, 1, 1, 1, 1,
                           1,  /* double */
                           32, 32, 32, L_STRING, L_STRING, /* char */
-                          L_STRING, L_STRING, L_STRING, L_STRING, L_STRING,
+                          L_STRING, L_STRING, L_STRING, L_STRING,
                           L_STRING};
 
     // calculating offsets in an architecture independent manner
@@ -4551,7 +4550,6 @@ void SPARC_Input_MPI_create(MPI_Datatype *pSPARC_INPUT_MPI) {
     MPI_Get_address(&sparc_input_tmp.InDensUCubFilename, addr + i++);
     MPI_Get_address(&sparc_input_tmp.InDensDCubFilename, addr + i++);
 
-    MPI_Get_address(&sparc_input_tmp.hnl_file_name, addr + i++);
     MPI_Get_address(&sparc_input_tmp.mlff_data_folder, addr + i++);
     for (i = 0; i < N_MEMBR; i++) {
         disps[i] = addr[i] - base;

src/mlff/covariance_matrix.c

@@ -215,7 +215,7 @@ void copy_descriptors(DescriptorObj *desc_str_MLFF, DescriptorObj *desc_str){
 
 
 /*
-add_firstMD function updates the MLFF_Obj by updating design matrix, b vector etc. for the first MD
+add_firstDFT function updates the MLFF_Obj by updating design matrix, b vector etc. for the first MD
 
 [Input]
 1. desc_str: DescriptorObj structure of the first MD
@@ -229,7 +229,7 @@ add_firstMD function updates the MLFF_Obj by updating design matrix, b vector et
 */
 
 
-void add_firstMD(DescriptorObj *desc_str, NeighList *nlist, MLFF_Obj *mlff_str, double E, double *F, double *stress_sparc) {
+void add_firstDFT(DescriptorObj *desc_str, NeighList *nlist, MLFF_Obj *mlff_str, double E, double *F, double *stress_sparc) {
 
 	int rank, nprocs;
 	MPI_Comm_size(MPI_COMM_WORLD, &nprocs);
@@ -1426,31 +1426,6 @@ void remove_train_cols(MLFF_Obj *mlff_str, int col_ID){
 }
 
 
-/*
-get_N_r_hnl function calculates the number of grid points in hnl_file
-
-[Input]
-1. pSPARC: SPARC structure
-[Output]
-1. pSPARC: SPARC structure
-*/
-void get_N_r_hnl(SPARC_OBJ *pSPARC){
-	int i, j, info;
-	FILE *fp;
-	char line[512];
-	char a1[512], a2[512], a3[512], a4[512];
-	int count1=0, count2=0;
-
-	// fp = fopen("hnl.txt","r");
-	fp = fopen(pSPARC->hnl_file_name,"r");
-
-	fgets(line, sizeof (line), fp);
-	sscanf(line, "%s%s%s%s", a1, a2, a3, a4);
-	int N_r = atoi(a4);
-	pSPARC->N_rgrid_MLFF = N_r;
-	fclose(fp);
-}
-
 // The functions below are outdated. 
 // /*
 // mlff_kernel function computes the SOAP kernel between two descriptors {X2_str, X3_str} and {X2_tr, X3_tr}

src/mlff/covariance_matrix.h

@@ -47,7 +47,7 @@ void copy_descriptors(DescriptorObj *desc_str_MLFF, DescriptorObj *desc_str);
 
 
 /*
-add_firstMD function updates the MLFF_Obj by updating design matrix, b vector etc. for the first MD
+add_firstDFT function updates the MLFF_Obj by updating design matrix, b vector etc. for the first MD
 
 [Input]
 1. desc_str: DescriptorObj structure of the first MD
@@ -59,7 +59,7 @@ add_firstMD function updates the MLFF_Obj by updating design matrix, b vector et
 [Output]
 1. mlff_str: MLFF_Obj structure
 */
-void add_firstMD(DescriptorObj *desc_str, NeighList *nlist, MLFF_Obj *mlff_str, double E, double* F, double* stress_sparc);
+void add_firstDFT(DescriptorObj *desc_str, NeighList *nlist, MLFF_Obj *mlff_str, double E, double* F, double* stress_sparc);
 
 
 /*
@@ -128,16 +128,6 @@ remove_train_cols function removes a given local confiugration from the training
 */
 void remove_train_cols(MLFF_Obj *mlff_str, int col_ID);
 
-/*
-get_N_r_hnl function calculates the number of grid points in hnl_file
-
-[Input]
-1. pSPARC: SPARC structure
-[Output]
-1. pSPARC: SPARC structure
-*/
-void get_N_r_hnl(SPARC_OBJ *pSPARC);
-
 // double mlff_kernel(int kernel_typ, double **X2_str, double **X3_str, double **X2_tr, double **X3_tr, int atom, int atom_tr,
 // 			 double beta_2, double beta_3, double xi_3, int size_X2, int size_X3);