Give funeval more flexibility

aspgomes · Oct 27, 2010 · c451e90 · c451e90
1 parent 6e70bd3
commit c451e90
Showing 1 changed file with 81 additions and 45 deletions.
diff --git a/test/funeval.c b/test/funeval.c
@@ -3,8 +3,6 @@
 #include <string.h>
 #include "xcfun.h"
 
-#define TEST_ORDER 2
-
 // Started with m = {0,0, .. 0} (nvar zeros) this function
 // will increment the exponents in the m array to give the
 // next derivative "exponents" for the coefficients in the 
@@ -50,55 +48,79 @@ int main(int argc, char *argv[])
   xc_functional fun = xc_new_functional();
   int nvar, mode = XC_VARS_AB;
   int dobench = 0;
-  printf("XCFun version: %g\n",xcfun_version());
+  int quiet = 0;
+  int order = 1;
   if (argc > 1)
     {
       int i,j;
-      for (i=1;i+1<argc;i+=2)
+      for (i=1;i<argc;i++)
 	{
 	  double w;
 	  int param = -1;
 	  if (strcmp(argv[i],"--benchmark") == 0)
 	    {
 	      dobench = 1;
-	      i++;
 	    }
-	  if (strcmp(argv[i],"--ns") == 0)
+	  else if (strcmp(argv[i],"--quiet") == 0)
+	    {
+	      quiet = 1;
+	    }
+	  else if (strcmp(argv[i],"--ns") == 0)
 	    {
 	      mode = XC_VARS_NS;
-	      i++;
 	    }
-	  if (strcmp(argv[i],"--n") == 0)
+	  else if (strcmp(argv[i],"--n") == 0)
 	    {
 	      mode = XC_VARS_N;
-	      i++;
 	    }
-	  if (strcmp(argv[i],"--ab") == 0)
+	  else if (strcmp(argv[i],"--ab") == 0)
 	    {
 	      mode = XC_VARS_AB;
-	      i++;
 	    }
-	  // Find a setting with name argv[i]
-	  for (j=0;j<XC_NR_PARAMS;j++)
-	    if (xc_name(j) && (strcmp(xc_name(j),argv[i]) == 0))
-	      {
-		param = j;
-		break;
-	      }
-	  if (param == -1)
+	  else if (strcmp(argv[i],"--order") == 0)
 	    {
-	      fprintf(stderr,"Invalid setting '%s', quitting.\n",argv[i]);
-	      return EXIT_FAILURE;
+	      if (!argv[i+1])
+		{
+		  fprintf(stderr,"Expected integer after --order, quitting.\n");
+		  return EXIT_FAILURE;
+		}
+	      if (sscanf(argv[i+1],"%i",&order) != 1)
+		{
+		  fprintf(stderr,"Error reading the order from '%s', quitting.\n",argv[i+1]);
+		  return EXIT_FAILURE;
+		}
+	      i++;
 	    }
-	  // Parse the value of the setting
-	  if (sscanf(argv[i+1],"%lf",&w) != 1)
+	  // Find a setting with name argv[i]
+	  else
 	    {
-	      fprintf(stderr,
-		      "Error parsing weight '%s', quitting.\n",argv[i+1]);
-	      return EXIT_FAILURE;
+	      for (j=0;j<XC_NR_PARAMS;j++)
+		if (xc_name(j) && (strcmp(xc_name(j),argv[i]) == 0))
+		  {
+		    param = j;
+		    break;
+		  }
+	      if (param == -1)
+		{
+		  fprintf(stderr,"Invalid setting '%s', quitting.\n",argv[i]);
+		  return EXIT_FAILURE;
+		}
+	      if (!argv[i+1])
+		{
+		  fprintf(stderr,"Expected number after '%s', quitting.\n",argv[i]);
+		  return EXIT_FAILURE;
+		}
+	      // Parse the value of the setting
+	      if (sscanf(argv[i+1],"%lf",&w) != 1)
+		{
+		  fprintf(stderr,
+			  "Error parsing weight '%s', quitting.\n",argv[i+1]);
+		  return EXIT_FAILURE;
+		}
+	      // Set it
+	      xc_set_param(fun,param,w);
+	      i++;
 	    }
-	  // Set it
-	  xc_set_param(fun,param,w);
 	}
     }
   else
@@ -110,20 +132,25 @@ int main(int argc, char *argv[])
       printf("Usage: funeval FUNCTIONAL WEIGHT [FUNCTIONAL WEIGHT ..]\n");
       return 0;
     }
+
   xc_set_mode(fun,mode);
-  printf("Mode is %i (0: A, 1: N, 2: AB, 3: NS)\n",mode);
-  printf("Type is %i (0: LDA, 1: GGA, 2: MetaGGA 3: MetaGGA[Tau+Laplacian])\n",xc_get_type(fun));
-  printf("Maximal compiled order: %i\n", xc_max_order(fun));
-  printf("Output length at order %i: %i\n",TEST_ORDER, 
-	 xc_output_length(fun,TEST_ORDER));
   nvar = xc_input_length(fun);
-  printf("Reading input density.. (%i values)\n",nvar);
-  if (xc_max_order(fun) >= TEST_ORDER)
+  if (!quiet)
+    {
+      printf("XCFun version: %g\n",xcfun_version());
+      printf("Mode is %i (0: A, 1: N, 2: AB, 3: NS)\n",mode);
+      printf("Type is %i (0: LDA, 1: GGA, 2: MetaGGA 3: MetaGGA[Tau+Laplacian])\n",xc_get_type(fun));
+      printf("Maximal compiled order: %i\n", xc_max_order(fun));
+      printf("Output length at order %i: %i\n",order, 
+	     xc_output_length(fun,order));
+      printf("Reading input density.. (%i values)\n",nvar);
+    }
+  if (xc_max_order(fun) >= order)
     {
       int i,j;
       double *inp = malloc(sizeof*inp*xc_input_length(fun));
       int *m = malloc(sizeof*m*xc_input_length(fun));
-      double *out = malloc(sizeof*out*xc_output_length(fun,TEST_ORDER));
+      double *out = malloc(sizeof*out*xc_output_length(fun,order));
       for (i=0;i<xc_input_length(fun);i++)
 	if (scanf("%lf",&inp[i]) != 1)
 	  {
@@ -133,25 +160,34 @@ int main(int argc, char *argv[])
       // Only one point, so pitch is unimportant
       if (dobench)
 	for (i = 1;i<1e6;i++)
-	  xc_eval(fun,TEST_ORDER,inp,out); 
+	  xc_eval(fun,order,inp,out); 
       else
-	  xc_eval(fun,TEST_ORDER,inp,out); 
+	  xc_eval(fun,order,inp,out); 
       for (i=0;i<nvar;i++)
 	m[i] = 0;
-      printf("Derivative        Value\n");
-      for (i=0;i<xc_output_length(fun,TEST_ORDER);i++)
+      if (!quiet) 
+	{
+	  printf("Derivative        Value\n");
+	  for (i=0;i<xc_output_length(fun,order);i++)
+	    {
+	      for (j=0;j<nvar;j++)
+		printf("%i ",m[j]);
+	      printf("  %.15f\n",out[i]);
+	      next_exponents(nvar,m);
+	    }
+	}
+      else
 	{
-	  for (j=0;j<nvar;j++)
-	    printf("%i ",m[j]);
-	  printf("  %.15f\n",out[i]);
-	  next_exponents(nvar,m);
+	  for (i=0;i<xc_output_length(fun,order);i++)
+	    printf("%.16e ",out[i]);
+	  printf("\n");
 	}
     }
   else
     {
       fprintf(stderr,"ERROR: Derivative order too high, check config.h\n");
       fprintf(stderr,"max order is %i, you asked for %i\n",xc_max_order(fun),
-	      TEST_ORDER);
+	      order);
       return EXIT_FAILURE;
     }
   return 0;