add missing initialization part

src/include/isddft.h

@@ -1001,7 +1001,7 @@ typedef struct _SPARC_OBJ{
     int socket_port;            // socket host
     int socket_inet;            // boolean value to indicate whether to use inet socket
     int socket_fd;             // socket file descriptor; This should be initialized to -1
-    int socket_max_niter;           // max number of iterations
+    int socket_max_niter;           // max number of iterations. Default is 10000
 #endif
 }SPARC_OBJ;
 

src/initialization.c

@@ -830,6 +830,19 @@ void set_defaults(SPARC_INPUT_OBJ *pSPARC_Input, SPARC_OBJ *pSPARC) {
 
     /* Default parameter for cyclix */
     pSPARC_Input->twist = 0.0;
+
+    /* Default socket options */
+#ifdef USE_SOCKET
+    // Defaults for pSPARC_Input, if not initialized by the cmdline
+    if (pSPARC_Input->SocketFlag != 1)
+    {
+        pSPARC_Input->SocketFlag = 0; // socket off
+        strncpy(pSPARC_Input->socket_host, "localhost", sizeof(pSPARC_Input->socket_host));
+        pSPARC_Input->socket_port = -1; // socket port
+        pSPARC_Input->socket_inet = 0;  // 0: -> default unix socket, 1: -> inet socket
+    }
+    pSPARC_Input->socket_max_niter = 10000; // Set to a very large number
+#endif   
 }
 
 

src/socket/driver.c

@@ -772,6 +772,10 @@ void main_Socket(SPARC_OBJ *pSPARC)
     status = -1; // -1: not initialized
     init = 1;
     hasdata = 0;
+#ifdef DEBUG
+    if (rank == 0)
+      printf("Status: socket_max_niter %d\n", pSPARC->socket_max_niter);
+#endif // DEBUG
     // TODO: option to specify N_MAXSTEPS (or directly taken from MD / relax?)
     while (pSPARC->SocketSCFCount <= pSPARC->socket_max_niter)
     {