Partially moved over to enum style parameters.

Makefile.common

@@ -15,6 +15,9 @@ lib/libxcfun.a: $(BASE_OBJ) $(FUN_OBJ)
 #lib/libxcfun.so: $(BASE_OBJ) $(FUN_OBJ)
 #	$(CXX) $(CXXFLAGS) -fPIC -shared -o lib/libxcfun.so $(LIBS) $^	
 
+geninterface: src/geninterface.cpp src/parameters.cpp
+	$(CXX) $(CXXFLAGS) $^ -o $@
+
 funeval: test/funeval.cpp lib/libxcfun.a
 	$(CXX) $(CXXFLAGS) $< -o $@ -lxcfun
 

include/xcfun.h

@@ -62,6 +62,11 @@ extern "C" {
   // Index into result[] for derivative with given index (length as input_length() )
   int xc_derivative_index(xc_functional fun, const int derivative[]);
 
+  // List of all settings
+#ifndef XCFUN_INTERNAL
+#include "xcfun_autogen.h"
+#endif
+
   /* Discover and manipulate settings */
   int xc_nr_settings(xc_functional fun);
   const char *xc_name_setting(xc_functional fun, int setting_nr);
@@ -73,6 +78,7 @@ extern "C" {
   int xc_setting_is_functional(xc_functional fun, int setting_nr);
   double xc_setting_value(xc_functional fun, int setting_nr);
 
+
 #ifdef __cplusplus
 } // End of extern "C"
 #endif

src/array.h

@@ -37,7 +37,7 @@ class array
       }
     return *this;
   }
-  void destruct(void)
+  void destroy(void)
   {
     free(items);
   }

src/functional.h

@@ -6,8 +6,8 @@
 #include "xcfun.h"
 #include "config.h"
 #include "array.h"
-#include "settings.h"
 #include "specmath.h"
+#include "parameters.h"
 
 // MGGA's have 7 variables (GGA+tau)
 #define XC_MAX_NVAR 7
@@ -20,27 +20,23 @@ typedef double parameter;
 
 // Functions for _user definable parameters_, for example the range
 // separation parameter mu.
-setting xc_param_lookup(const xc_functional::xc_functional_data *params, 
-			const char *name);
-double xc_param_get(const xc_functional::xc_functional_data *params, 
-		    const setting &s);
+//setting xc_param_lookup(const xc_functional_data *params, 
+//			const char *name);
+//double xc_param_get(const xc_functional::xc_functional_data *params, 
+//		    const setting &s);
 
 
 // Variables for expressing functionals, these are redundant because
 // different functionals have different needs.
 template<class T>
 struct densvars
 {
-  densvars(const xc_functional::xc_functional_data *p) : params(p) {}
+  densvars(const xc_functional_data *p) : params(p) {}
   //For getting user defined parameters
-  const xc_functional::xc_functional_data *params; 
-  setting lookup(const char *name) const
+  const xc_functional_data *params; 
+  double get(enum xc_parameters p) const
   {
-    return xc_param_lookup(params,name);
-  }
-  double get(const setting &s) const
-  {
-    return xc_param_get(params,s);
+    //FIXME return params->parameters[p];
   }
 
   T a, b, gaa, gab, gbb;

src/functionals/list_of_functionals.cpp

@@ -1,5 +1,8 @@
 #include "functional.h"
 
+/* See also list_of_parameters.h for list of functional
+   parameters. */
+
 #define SETUP(F) void F(functional &); xc_run_functional_setup(F);
 
 void xcint_setup_functionals()

src/geninterface.cpp

@@ -0,0 +1,29 @@
+/* Program to generate a C header and Fortran module file
+   with the current settings of XCFun. */
+
+#include <cstdio>
+#include "xcfun_internal.h"
+
+int main()
+{
+  /* C interface */
+  FILE *of = fopen("include/xcfun_autogen.h","w");
+  fprintf(of,"enum xcfun_parameters {\n");
+  for (int i=0;i<XC_NR_PARAMS;i++)
+    fprintf(of,"%s,\n",xc_param_get_symbol((xc_parameters)i));
+  fprintf(of,"XC_NR_PARAMS\n};\n");
+  fclose(of);
+
+  /* Fortran interface */
+  of = fopen("fortran/xcfun_autogen.F90","w");
+  fprintf(of,
+	  "module xcfun\n"
+	  "  implicit none\n");
+  fprintf(of,"  integer, parameter :: XC_NR_PARAMS = %i\n",XC_NR_PARAMS);
+  for (int i=0;i<XC_NR_PARAMS;i++)
+    fprintf(of,"  integer, parameter :: %s = %i\n",
+	    xc_param_get_symbol((xc_parameters)i),i+1);
+  fprintf(of,"end module\n");
+  fclose(of);
+  return 0;
+}

src/parameters.cpp

@@ -1,8 +1,18 @@
 #include <cassert>
 #include "parameters.h"
-#include "xcfun_internal.h"
+#include <cstdio>
+#include <cstdlib>
 
-static const char *param_symbols[XC_NR_PARAMS] =
+// TODO: Remove this and use the commone one
+static void xc_die(const char *message, int code)
+{
+  fprintf(stderr,"XCFun fatal error %i: ",code);
+  fprintf(stderr,"%s",message);
+  fprintf(stderr,"\n");
+  exit(-1);
+}
+
+static const char *param_symbols[XC_NR_PARAMS+1] =
   {
 #define PARAM(name) #name
 #include "list_of_parameters.h"
@@ -11,37 +21,52 @@ static const char *param_symbols[XC_NR_PARAMS] =
 
 static const char *param_short[XC_NR_PARAMS] = {0};
 static const char *param_long[XC_NR_PARAMS] = {0};
+static double param_default[XC_NR_PARAMS] = {0};
 
-const char *param_get_symbol(enum xc_parameters param)
+const char *xc_param_get_symbol(enum xc_parameters param)
 {
   if (param < 0 or param >= XC_NR_PARAMS)
-      xc_die("Invalid parameter nr (version mismatch?): ",param);    
-  return param_symbols[XC_NR_PARAMS];
+      xc_die("Invalid parameter nr (version mismatch?)",param);    
+  return param_symbols[param];
 }
-const char *param_get_short_description(enum xc_parameters param)
+const char *xc_param_get_short_description(enum xc_parameters param)
 {
   if (param < 0 or param >= XC_NR_PARAMS)
-      xc_die("Invalid parameter nr (version mismatch?): ",param);
-  return param_short[XC_NR_PARAMS];
+      xc_die("Invalid parameter nr (version mismatch?)",param);
+  return param_short[param];
 }
-const char *param_get_long_description(enum xc_parameters param)
+const char *xc_param_get_long_description(enum xc_parameters param)
 {
   if (param < 0 or param >= XC_NR_PARAMS)
-      xc_die("Invalid parameter nr (version mismatch?): ",param);
-  return param_long[XC_NR_PARAMS];
+      xc_die("Invalid parameter nr (version mismatch?)",param);
+  return param_long[param];
+}
+
+double xc_param_get_default(enum xc_parameters param)
+{
+  if (param < 0 or param >= XC_NR_PARAMS)
+      xc_die("Invalid parameter nr (version mismatch?)",param);
+  return param_default[param];
 }
 
 // Short description is a string without newlines!
-void param_set_short_description(enum xc_parameters param, const char *text)
+void xcint_param_set_short_description(enum xc_parameters param, const char *text)
 {
   if (param < 0 or param >= XC_NR_PARAMS)
-      xc_die("Invalid parameter nr (version mismatch?): ",param);
+      xc_die("Invalid parameter nr (version mismatch?)",param);
   param_short[param] = text;
 }
 // Long description should end with a final newline, and may have many lines.
-void param_set_long_description(enum xc_parameters param, const char *text)
+void xcint_param_set_long_description(enum xc_parameters param, const char *text)
 {
   if (param < 0 or param >= XC_NR_PARAMS)
-      xc_die("Invalid parameter nr (version mismatch?): ",param);
+      xc_die("Invalid parameter nr (version mismatch?)",param);
   param_long[param] = text;
 }
+
+void xcint_param_set_default(enum xc_parameters param, double value)
+{
+  if (param < 0 or param >= XC_NR_PARAMS)
+      xc_die("Invalid parameter nr (version mismatch?)",param);
+  param_default[param] = value;
+}

src/parameters.h

@@ -8,13 +8,12 @@ enum xc_parameters
 #undef PARAM
   };
 
-const char *param_get_symbol(enum xc_parameters param);
-const char *param_get_short_description(enum xc_parameters param);
-const char *param_get_long_description(enum xc_parameters param);
+const char *xc_param_get_symbol(enum xc_parameters param);
+const char *xc_param_get_short_description(enum xc_parameters param);
+const char *xc_param_get_long_description(enum xc_parameters param);
 // Short description is a string without newlines!
-void param_set_short_description(enum xc_parameters param, const char *text);
+void xcint_param_set_short_description(enum xc_parameters param, const char *text);
 // Long description should end with a final newline, and may have many lines.
-void param_set_long_description(enum xc_parameters param, const char *text);
-
+void xcint_param_set_long_description(enum xc_parameters param, const char *text);
 
 #endif